+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2009src1065 started at 15:55:02 on 02-Nov-2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2009src1065 in P-1 CELL 0.71073 7.9832 8.8773 12.1929 95.866 107.215 114.500 ZERR 2.00 0.0006 0.0007 0.0010 0.003 0.004 0.004 LATT 1 SFAC C H N O F UNIT 24 36 6 6 6 V = 725.49 F(000) = 324.0 Mu = 0.13 mm-1 Cell Wt = 618.59 Rho = 1.416 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 sadi c12 f11 c12 f12 c12 f13 c212 f211 c212 f212 c212 f213 sadi c11 c12 c11 c212 SIMU 0.01 C12 > F213 eadp c12 c212 eqiv $1 -x, -y, -z+1 HTAB n2 o11 htab n3 o12 htab n3 o12_$1 FMAP 2 PLAN 5 SIZE 0.05 0.08 0.12 ACTA BOND $H WGHT 0.00010 0.89650 L.S. 45 TEMP -153.00 FVAR 0.89963 0.46358 MOLE 1 C1 1 0.424403 0.248184 0.532209 11.00000 0.03380 0.02662 = 0.03285 0.00895 0.01420 0.01413 C2 1 0.669074 0.379263 0.459886 11.00000 0.03795 0.04225 = 0.04527 0.01596 0.02305 0.01763 AFIX 23 H2A 2 0.711626 0.498170 0.452196 11.00000 -1.20000 H2B 2 0.703199 0.317833 0.404757 11.00000 -1.20000 AFIX 0 C3 1 0.765444 0.376901 0.589164 11.00000 0.03047 0.03241 = 0.04603 0.01252 0.02001 0.01425 AFIX 13 H3 2 0.854820 0.496907 0.639859 11.00000 -1.20000 AFIX 0 C4 1 0.877849 0.273584 0.603913 11.00000 0.04852 0.05283 = 0.06133 0.01802 0.02927 0.02978 AFIX 23 H4A 2 1.002857 0.335465 0.590870 11.00000 -1.20000 H4B 2 0.796933 0.161669 0.543806 11.00000 -1.20000 AFIX 0 C5 1 0.925030 0.244459 0.728360 11.00000 0.04883 0.06513 = 0.06299 0.02521 0.02237 0.03999 AFIX 23 H5A 2 0.996186 0.175152 0.736257 11.00000 -1.20000 H5B 2 1.012326 0.356051 0.788397 11.00000 -1.20000 AFIX 0 C6 1 0.734086 0.151915 0.750401 11.00000 0.05240 0.04275 = 0.05133 0.02104 0.01767 0.02705 AFIX 23 H6A 2 0.767301 0.135353 0.831657 11.00000 -1.20000 H6B 2 0.651755 0.037264 0.693507 11.00000 -1.20000 AFIX 0 C7 1 0.613937 0.250219 0.737031 11.00000 0.02955 0.03722 = 0.03382 0.01614 0.01108 0.01101 AFIX 13 H7 2 0.478812 0.171880 0.734275 11.00000 -1.20000 AFIX 0 C8 1 0.707459 0.408608 0.840516 11.00000 0.03156 0.04452 = 0.03237 0.01475 0.01149 0.01653 AFIX 23 H8A 2 0.740794 0.375238 0.915920 11.00000 -1.20000 H8B 2 0.833152 0.493551 0.837173 11.00000 -1.20000 AFIX 0 C9 1 0.578749 0.493048 0.842405 11.00000 0.04453 0.05188 = 0.03483 0.01688 0.02107 0.02441 C10 1 0.667680 0.652648 0.940262 11.00000 0.05835 0.05828 = 0.04680 0.01064 0.02627 0.02869 AFIX 137 H10A 2 0.568385 0.691746 0.936376 11.00000 -1.50000 H10B 2 0.782393 0.742337 0.930980 11.00000 -1.50000 H10C 2 0.710315 0.628044 1.017308 11.00000 -1.50000 AFIX 0 N1 3 0.591941 0.296358 0.623712 11.00000 0.02741 0.03620 = 0.03421 0.01381 0.01291 0.01335 N2 3 0.457471 0.291084 0.436634 11.00000 0.03330 0.04301 = 0.03219 0.01217 0.01061 0.00791 AFIX 43 H2 2 0.363540 0.269057 0.367996 11.00000 -1.20000 AFIX 0 N3 3 0.243125 0.164588 0.532150 11.00000 0.02614 0.03906 = 0.03152 0.01273 0.00857 0.00851 AFIX 93 H3A 2 0.226541 0.136403 0.596717 11.00000 -1.20000 H3B 2 0.139243 0.137222 0.467544 11.00000 -1.20000 AFIX 0 O1 4 0.410894 0.433451 0.769733 11.00000 0.04399 0.07964 = 0.04530 0.00859 0.01169 0.03618 MOLE 2 C11 1 -0.052465 0.136946 0.248969 11.00000 0.03544 0.02913 = 0.03154 0.00933 0.00973 0.01266 O11 4 0.113421 0.227369 0.247737 11.00000 0.03260 0.04996 = 0.04155 0.01937 0.01207 0.00985 O12 4 -0.097366 0.063835 0.324511 11.00000 0.03326 0.05836 = 0.04178 0.02762 0.01128 0.00954 PART 1 C12 1 -0.235625 0.118618 0.148381 21.00000 0.04169 0.04584 = 0.03773 0.01387 0.01079 0.01555 F11 5 -0.340205 0.176770 0.185156 21.00000 0.10200 0.16808 = 0.05876 0.00365 0.00567 0.10937 F12 5 -0.191271 0.190734 0.065626 21.00000 0.04592 0.11844 = 0.07010 0.07669 0.00125 0.00035 F13 5 -0.364322 -0.040658 0.095891 21.00000 0.08415 0.04653 = 0.06606 -0.01850 -0.02647 0.01854 PART 2 C212 1 -0.221512 0.117567 0.137803 -21.00000 0.04169 0.04584 = 0.03773 0.01387 0.01079 0.01555 F211 5 -0.234838 0.259516 0.142274 -21.00000 0.08161 0.07696 = 0.12363 0.01330 -0.01799 0.05695 F212 5 -0.194392 0.085493 0.039194 -21.00000 0.07626 0.13933 = 0.03585 0.01478 0.00720 0.03224 F213 5 -0.392006 -0.010458 0.119573 -21.00000 0.02634 0.14087 = 0.07737 0.08467 -0.00295 -0.01590 HKLF 4 Covalent radii and connectivity table for 2009src1065 in P-1 C 0.770 H 0.320 N 0.700 O 0.660 F 0.640 C1 - N3 N1 N2 C2 - N2 C3 C3 - N1 C4 C2 C4 - C3 C5 C5 - C6 C4 C6 - C5 C7 C7 - N1 C8 C6 C8 - C9 C7 C9 - O1 C10 C8 C10 - C9 N1 - C1 C7 C3 N2 - C1 C2 N3 - C1 O1 - C9 C11 - O12 O11 C212_b C12_a O11 - C11 O12 - C11 C12_a - F13_a F11_a F12_a C11 F11_a - C12_a F12_a - C12_a F13_a - C12_a C212_b - F213_b F211_b F212_b C11 F211_b - C212_b F212_b - C212_b F213_b - C212_b Operators for generating equivalent atoms: $1 -x, -y, -z+1 12793 Reflections read, of which 32 rejected -10 =< h =< 9, -11 =< k =< 11, -15 =< l =< 15, Max. 2-theta = 54.96 0 Systematic absence violations 0 Inconsistent equivalents 3301 Unique reflections, of which 0 suppressed R(int) = 0.0487 R(sigma) = 0.0538 Friedel opposites merged Maximum memory for data reduction = 2399 / 33576 Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1393 before cycle 1 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint -0.0603 0.0200 SIMU U11 C12_a F11_a -0.1222 0.0200 SIMU U22 C12_a F11_a -0.0938 0.0200 SIMU U12 C12_a F11_a -0.0726 0.0200 SIMU U22 C12_a F12_a -0.0628 0.0200 SIMU U23 C12_a F12_a -0.0859 0.0200 SIMU U33 C12_a F211_b -0.0935 0.0200 SIMU U22 C12_a F212_b -0.0950 0.0200 SIMU U22 C12_a F213_b -0.0708 0.0200 SIMU U23 C12_a F213_b 0.0603 0.0200 SIMU U11 F11_a C212_b 0.1222 0.0200 SIMU U22 F11_a C212_b 0.0938 0.0200 SIMU U12 F11_a C212_b 0.0911 0.0200 SIMU U22 F11_a F211_b -0.0649 0.0200 SIMU U33 F11_a F211_b 0.0757 0.0200 SIMU U11 F11_a F213_b -0.0810 0.0200 SIMU U23 F11_a F213_b 0.1253 0.0200 SIMU U12 F11_a F213_b 0.0726 0.0200 SIMU U22 F12_a C212_b 0.0628 0.0200 SIMU U23 F12_a C212_b 0.0634 0.0200 SIMU U23 F12_a F211_b 0.0619 0.0200 SIMU U23 F12_a F212_b -0.0943 0.0200 SIMU U22 F13_a F213_b -0.1032 0.0200 SIMU U23 F13_a F213_b -0.0859 0.0200 SIMU U33 C212_b F211_b -0.0935 0.0200 SIMU U22 C212_b F212_b -0.0950 0.0200 SIMU U22 C212_b F213_b -0.0708 0.0200 SIMU U23 C212_b F213_b Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.006 0.000 0.000 0.000 0.000 0.049 0.000 0.000 GooF = S = 1.131; Restrained GooF = 1.213 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89858 0.00199 -0.530 OSF 2 0.44485 0.01068 -1.753 FVAR 2 169 0.08332 0.00522 -3.581 U11 F11_a 170 0.13292 0.00702 -5.006 U22 F11_a 174 0.08305 0.00513 -5.131 U12 F11_a 181 0.06113 0.00503 -3.090 U23 F12_a 218 0.11500 0.00663 -3.900 U22 F213_b 220 0.06639 0.00478 -3.821 U23 F213_b Mean shift/esd = 0.409 Maximum = -5.131 for U12 F11_a Max. shift = 0.035 A for F13_a Max. dU =-0.015 for F11_a Least-squares cycle 2 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1414 before cycle 2 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint -0.0845 0.0200 SIMU U22 C12_a F11_a -0.0665 0.0200 SIMU U12 C12_a F11_a -0.0806 0.0200 SIMU U33 C12_a F211_b -0.0809 0.0200 SIMU U22 C12_a F212_b -0.0666 0.0200 SIMU U22 C12_a F213_b 0.0845 0.0200 SIMU U22 F11_a C212_b 0.0665 0.0200 SIMU U12 F11_a C212_b 0.0602 0.0200 SIMU U22 F11_a F211_b 0.0967 0.0200 SIMU U12 F11_a F213_b -0.0624 0.0200 SIMU U33 F12_a F211_b -0.0655 0.0200 SIMU U22 F13_a F213_b -0.0845 0.0200 SIMU U23 F13_a F213_b -0.0806 0.0200 SIMU U33 C212_b F211_b -0.0809 0.0200 SIMU U22 C212_b F212_b -0.0666 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.009 0.000 0.000 0.000 0.000 0.038 0.000 0.000 GooF = S = 1.150; Restrained GooF = 1.194 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89851 0.00195 -0.033 OSF 2 0.44278 0.00960 -0.215 FVAR 2 Mean shift/esd = 0.088 Maximum = 0.871 for U22 C12_a Max. shift = 0.005 A for F12_a Max. dU =-0.001 for F12_a Least-squares cycle 3 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 3 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint -0.0826 0.0200 SIMU U22 C12_a F11_a -0.0632 0.0200 SIMU U12 C12_a F11_a -0.0799 0.0200 SIMU U33 C12_a F211_b -0.0766 0.0200 SIMU U22 C12_a F212_b -0.0653 0.0200 SIMU U22 C12_a F213_b 0.0826 0.0200 SIMU U22 F11_a C212_b 0.0632 0.0200 SIMU U12 F11_a C212_b 0.0956 0.0200 SIMU U12 F11_a F213_b -0.0639 0.0200 SIMU U33 F12_a F211_b -0.0660 0.0200 SIMU U22 F13_a F213_b -0.0839 0.0200 SIMU U23 F13_a F213_b -0.0799 0.0200 SIMU U33 C212_b F211_b -0.0766 0.0200 SIMU U22 C212_b F212_b -0.0653 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.038 0.000 0.000 GooF = S = 1.152; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89856 0.00195 0.025 OSF 2 0.44215 0.00961 -0.066 FVAR 2 Mean shift/esd = 0.030 Maximum = 0.276 for x F213_b Max. shift = 0.003 A for F13_a Max. dU = 0.000 for F213_b Least-squares cycle 4 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 4 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint -0.0820 0.0200 SIMU U22 C12_a F11_a -0.0628 0.0200 SIMU U12 C12_a F11_a -0.0799 0.0200 SIMU U33 C12_a F211_b -0.0767 0.0200 SIMU U22 C12_a F212_b -0.0651 0.0200 SIMU U22 C12_a F213_b 0.0820 0.0200 SIMU U22 F11_a C212_b 0.0628 0.0200 SIMU U12 F11_a C212_b 0.0961 0.0200 SIMU U12 F11_a F213_b -0.0641 0.0200 SIMU U33 F12_a F211_b -0.0662 0.0200 SIMU U22 F13_a F213_b -0.0836 0.0200 SIMU U23 F13_a F213_b -0.0799 0.0200 SIMU U33 C212_b F211_b -0.0767 0.0200 SIMU U22 C212_b F212_b -0.0651 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.038 0.000 0.000 GooF = S = 1.152; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 -0.009 OSF 2 0.44147 0.00964 -0.071 FVAR 2 Mean shift/esd = 0.011 Maximum = -0.105 for y F11_a Max. shift = 0.001 A for F11_a Max. dU = 0.000 for F13_a Least-squares cycle 5 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 5 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0625 0.0200 SIMU U12 C12_a F11_a -0.0800 0.0200 SIMU U33 C12_a F211_b -0.0770 0.0200 SIMU U22 C12_a F212_b -0.0649 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0625 0.0200 SIMU U12 F11_a C212_b 0.0959 0.0200 SIMU U12 F11_a F213_b -0.0642 0.0200 SIMU U33 F12_a F211_b -0.0660 0.0200 SIMU U22 F13_a F213_b -0.0833 0.0200 SIMU U23 F13_a F213_b -0.0800 0.0200 SIMU U33 C212_b F211_b -0.0770 0.0200 SIMU U22 C212_b F212_b -0.0649 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.152; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.003 OSF 2 0.44115 0.00963 -0.033 FVAR 2 Mean shift/esd = 0.005 Maximum = 0.047 for z F211_b Max. shift = 0.001 A for F12_a Max. dU = 0.000 for F211_b Least-squares cycle 6 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 6 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0771 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0958 0.0200 SIMU U12 F11_a F213_b -0.0642 0.0200 SIMU U33 F12_a F211_b -0.0659 0.0200 SIMU U22 F13_a F213_b -0.0834 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0771 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.152; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 -0.002 OSF 2 0.44103 0.00963 -0.012 FVAR 2 Mean shift/esd = 0.002 Maximum = -0.022 for y F11_a Max. shift = 0.000 A for F12_a Max. dU = 0.000 for F13_a Least-squares cycle 7 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 7 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0771 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0958 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0659 0.0200 SIMU U22 F13_a F213_b -0.0834 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0771 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.152; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.001 OSF 2 0.44093 0.00963 -0.010 FVAR 2 Mean shift/esd = 0.002 Maximum = -0.017 for y F11_a Max. shift = 0.000 A for F11_a Max. dU = 0.000 for F211_b Least-squares cycle 8 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 8 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0958 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0834 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.152; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44086 0.00963 -0.007 FVAR 2 Mean shift/esd = 0.001 Maximum = -0.010 for y F11_a Max. shift = 0.000 A for F12_a Max. dU = 0.000 for F13_a Least-squares cycle 9 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 9 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0834 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44083 0.00963 -0.004 FVAR 2 Mean shift/esd = 0.001 Maximum = -0.006 for y F11_a Max. shift = 0.000 A for F12_a Max. dU = 0.000 for F211_b Least-squares cycle 10 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 10 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0834 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44080 0.00963 -0.003 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.004 for y F11_a Max. shift = 0.000 A for F12_a Max. dU = 0.000 for F13_a Least-squares cycle 11 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 11 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44078 0.00963 -0.002 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.002 for y F11_a Max. shift = 0.000 A for F11_a Max. dU = 0.000 for F211_b Least-squares cycle 12 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 12 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44078 0.00963 -0.001 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.001 for y F11_a Max. shift = 0.000 A for F12_a Max. dU = 0.000 for F13_a Least-squares cycle 13 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 13 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44077 0.00963 -0.001 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.001 for y F11_a Max. shift = 0.000 A for F12_a Max. dU = 0.000 for F211_b Least-squares cycle 14 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 14 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44077 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for y F11_a Max. shift = 0.000 A for F11_a Max. dU = 0.000 for F13_a Least-squares cycle 15 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 15 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for y F213_b Max. shift = 0.000 A for F213_b Max. dU = 0.000 for F13_a Least-squares cycle 16 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 16 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for F11_a Max. dU = 0.000 for F13_a Least-squares cycle 17 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 17 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for y F11_a Max. shift = 0.000 A for F11_a Max. dU = 0.000 for F213_b Least-squares cycle 18 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 18 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for y F11_a Max. shift = 0.000 A for F11_a Max. dU = 0.000 for F211_b Least-squares cycle 19 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 19 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for U12 F11_a Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F13_a Least-squares cycle 20 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 20 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for z C7 Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F211_b Least-squares cycle 21 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 21 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for U11 F13_a Max. shift = 0.000 A for F213_b Max. dU = 0.000 for F13_a Least-squares cycle 22 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 22 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 22 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 22 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for z C7 Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F13_a Least-squares cycle 23 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 23 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 23 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 23 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F13_a Least-squares cycle 24 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 24 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 24 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 24 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for U23 F213_b Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F213_b Least-squares cycle 25 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 25 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 25 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 25 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for U23 F213_b Max. shift = 0.000 A for F213_b Max. dU = 0.000 for F13_a Least-squares cycle 26 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 26 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 26 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 26 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for U22 F213_b Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F213_b Least-squares cycle 27 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 27 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 27 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 27 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for z O1 Max. shift = 0.000 A for F12_a Max. dU = 0.000 for F213_b Least-squares cycle 28 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 28 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 28 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 28 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for F11_a Max. dU = 0.000 for F211_b Least-squares cycle 29 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 29 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 29 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 29 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for U11 F13_a Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F13_a Least-squares cycle 30 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 30 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 30 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 30 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for F12_a Max. dU = 0.000 for F211_b Least-squares cycle 31 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 31 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 31 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 31 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for F213_b Max. dU = 0.000 for F13_a Least-squares cycle 32 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 32 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 32 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 32 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F13_a Least-squares cycle 33 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 33 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 33 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 33 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F11_a Least-squares cycle 34 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 34 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 34 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 34 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for z O1 Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F213_b Least-squares cycle 35 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 35 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 35 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 35 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for U12 F11_a Max. shift = 0.000 A for F12_a Max. dU = 0.000 for F11_a Least-squares cycle 36 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 36 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 36 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 36 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for U22 F213_b Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F213_b Least-squares cycle 37 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 37 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 37 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 37 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for F213_b Max. dU = 0.000 for F213_b Least-squares cycle 38 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 38 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 38 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 38 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F213_b Least-squares cycle 39 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 39 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 39 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 39 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for z C7 Max. shift = 0.000 A for H10C Max. dU = 0.000 for F211_b Least-squares cycle 40 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 40 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 40 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 40 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for z C7 Max. shift = 0.000 A for F12_a Max. dU = 0.000 for F211_b Least-squares cycle 41 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 41 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 41 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 41 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for z C7 Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F13_a Least-squares cycle 42 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 42 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 42 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 42 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for C12_a Max. dU = 0.000 for F213_b Least-squares cycle 43 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 43 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 43 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 43 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for z C7 Max. shift = 0.000 A for H10C Max. dU = 0.000 for F13_a Least-squares cycle 44 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 44 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 44 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 44 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for z C7 Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F213_b Least-squares cycle 45 Maximum vector length = 511 Memory required = 3029 / 276098 wR2 = 0.1416 before cycle 45 for 3301 data and 222 / 222 parameters Disagreeable restraints before cycle 45 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 45 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.89855 0.00195 0.000 OSF 2 0.44076 0.00963 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for F13_a Max. dU = 0.000 for F213_b Largest correlation matrix elements 0.848 y F11_a / x F11_a 0.736 U12 F12_a / U13 F12_a 0.696 y F211_b / x F211_b -0.800 y C212_b / y C12_a 0.731 U33 F213_b / z F13_a 0.694 U12 F211_b / U11 F211_b 0.763 z F12_a / y F12_a 0.727 U23 F12_a / U33 F12_a 0.692 U12 F213_b / U13 F213_b -0.761 x C212_b / x C12_a -0.724 x F213_b / x F13_a 0.681 U12 C5 / U22 C5 -0.756 z C212_b / z C12_a 0.714 U12 F211_b / U22 F211_b 0.675 x F213_b / U11 F13_a 0.754 U12 F11_a / U11 F11_a 0.712 U13 F11_a / U23 F11_a 0.670 y F212_b / z F12_a 0.739 U12 F11_a / U22 F11_a 0.706 y F212_b / y F12_a 0.669 U22 F213_b / y F13_a 0.738 U23 F213_b / U33 F213_b -0.706 y F212_b / FVAR 2 0.665 U12 C5 / U11 C5 Idealized hydrogen atom generation before cycle 46 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2A 0.7117 0.4982 0.4522 23 0.990 0.000 C2 N2 C3 H2B 0.7032 0.3178 0.4048 23 0.990 0.000 C2 N2 C3 H3 0.8549 0.4969 0.6398 13 1.000 0.000 C3 N1 C4 C2 H4A 1.0028 0.3353 0.5908 23 0.990 0.000 C4 C3 C5 H4B 0.7968 0.1616 0.5438 23 0.990 0.000 C4 C3 C5 H5A 0.9961 0.1751 0.7363 23 0.990 0.000 C5 C6 C4 H5B 1.0123 0.3560 0.7884 23 0.990 0.000 C5 C6 C4 H6A 0.7674 0.1354 0.8317 23 0.990 0.000 C6 C5 C7 H6B 0.6518 0.0373 0.6935 23 0.990 0.000 C6 C5 C7 H7 0.4788 0.1718 0.7343 13 1.000 0.000 C7 N1 C8 C6 H8A 0.7408 0.3752 0.9159 23 0.990 0.000 C8 C9 C7 H8B 0.8331 0.4935 0.8372 23 0.990 0.000 C8 C9 C7 H10A 0.5684 0.6918 0.9363 137 0.980 0.000 C10 C9 H10A H10B 0.7824 0.7423 0.9310 137 0.980 0.000 C10 C9 H10A H10C 0.7103 0.6281 1.0173 137 0.980 0.000 C10 C9 H10A H2 0.3635 0.2691 0.3680 43 0.880 0.000 N2 C1 C2 H3A 0.2265 0.1364 0.5967 93 0.880 0.000 N3 C1 N1 H3B 0.1392 0.1372 0.4676 93 0.880 0.000 N3 C1 N1 2009src1065 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.42441 0.24818 0.53223 1.00000 0.03397 0.02672 0.03247 0.00869 0.01414 0.01427 0.03051 0.00728 0.00042 0.00035 0.00025 0.00000 0.00159 0.00148 0.00155 0.00124 0.00128 0.00126 0.00063 C2 0.66909 0.37927 0.45991 1.00000 0.03780 0.04230 0.04533 0.01601 0.02300 0.01770 0.03992 0.00811 0.00044 0.00041 0.00028 0.00000 0.00172 0.00183 0.00185 0.00152 0.00147 0.00147 0.00074 H2A 0.71167 0.49818 0.45223 1.00000 0.04790 0.00000 0.00000 H2B 0.70319 0.31783 0.40476 1.00000 0.04790 0.00000 0.00000 C3 0.76548 0.37689 0.58913 1.00000 0.03028 0.03249 0.04609 0.01267 0.02004 0.01433 0.03475 0.00783 0.00042 0.00038 0.00027 0.00000 0.00156 0.00162 0.00182 0.00141 0.00138 0.00131 0.00068 H3 0.85490 0.49689 0.63982 1.00000 0.04170 0.00000 0.00000 C4 0.87781 0.27350 0.60390 1.00000 0.04856 0.05299 0.06104 0.01794 0.02924 0.02984 0.04945 0.00962 0.00051 0.00046 0.00032 0.00000 0.00203 0.00215 0.00229 0.00181 0.00179 0.00176 0.00087 H4A 1.00281 0.33532 0.59083 1.00000 0.05934 0.00000 0.00000 H4B 0.79684 0.16157 0.54381 1.00000 0.05934 0.00000 0.00000 C5 0.92501 0.24443 0.72835 1.00000 0.04880 0.06452 0.06268 0.02490 0.02215 0.03971 0.05271 0.01000 0.00051 0.00049 0.00033 0.00000 0.00208 0.00239 0.00236 0.00195 0.00180 0.00191 0.00092 H5A 0.99614 0.17510 0.73625 1.00000 0.06326 0.00000 0.00000 H5B 1.01233 0.35603 0.78837 1.00000 0.06326 0.00000 0.00000 C6 0.73411 0.15196 0.75040 1.00000 0.05220 0.04258 0.05096 0.02075 0.01741 0.02680 0.04661 0.00912 0.00050 0.00043 0.00031 0.00000 0.00205 0.00190 0.00204 0.00163 0.00167 0.00166 0.00082 H6A 0.76736 0.13542 0.83166 1.00000 0.05593 0.00000 0.00000 H6B 0.65179 0.03729 0.69353 1.00000 0.05593 0.00000 0.00000 C7 0.61388 0.25015 0.73703 1.00000 0.02947 0.03732 0.03383 0.01633 0.01114 0.01101 0.03484 0.00757 0.00042 0.00038 0.00025 0.00000 0.00151 0.00168 0.00161 0.00136 0.00127 0.00131 0.00068 H7 0.47876 0.17179 0.73426 1.00000 0.04181 0.00000 0.00000 C8 0.70745 0.40854 0.84051 1.00000 0.03161 0.04451 0.03220 0.01475 0.01149 0.01666 0.03624 0.00764 0.00043 0.00039 0.00026 0.00000 0.00157 0.00181 0.00160 0.00141 0.00129 0.00140 0.00070 H8A 0.74078 0.37518 0.91592 1.00000 0.04349 0.00000 0.00000 H8B 0.83315 0.49347 0.83716 1.00000 0.04349 0.00000 0.00000 C9 0.57873 0.49301 0.84238 1.00000 0.04444 0.05147 0.03457 0.01659 0.02089 0.02414 0.04086 0.00875 0.00049 0.00043 0.00028 0.00000 0.00192 0.00200 0.00169 0.00152 0.00151 0.00161 0.00075 C10 0.66767 0.65267 0.94024 1.00000 0.05801 0.05837 0.04653 0.01039 0.02604 0.02861 0.05241 0.00912 0.00053 0.00046 0.00030 0.00000 0.00225 0.00231 0.00205 0.00178 0.00178 0.00191 0.00091 H10A 0.56839 0.69178 0.93633 1.00000 0.07862 0.00000 0.00000 H10B 0.78240 0.74233 0.93095 1.00000 0.07862 0.00000 0.00000 H10C 0.71029 0.62809 1.01729 1.00000 0.07862 0.00000 0.00000 N1 0.59200 0.29639 0.62373 1.00000 0.02733 0.03612 0.03415 0.01366 0.01280 0.01333 0.03239 0.00606 0.00033 0.00030 0.00021 0.00000 0.00126 0.00138 0.00135 0.00112 0.00106 0.00108 0.00056 N2 0.45747 0.29112 0.43663 1.00000 0.03311 0.04312 0.03224 0.01237 0.01059 0.00788 0.04006 0.00635 0.00036 0.00032 0.00022 0.00000 0.00138 0.00154 0.00138 0.00120 0.00112 0.00118 0.00063 H2 0.36355 0.26912 0.36800 1.00000 0.04807 0.00000 0.00000 N3 0.24311 0.16459 0.53216 1.00000 0.02592 0.03913 0.03140 0.01259 0.00844 0.00860 0.03491 0.00597 0.00033 0.00030 0.00021 0.00000 0.00127 0.00145 0.00132 0.00113 0.00103 0.00109 0.00058 H3A 0.22650 0.13641 0.59673 1.00000 0.04189 0.00000 0.00000 H3B 0.13923 0.13722 0.46755 1.00000 0.04189 0.00000 0.00000 O1 0.41090 0.43346 0.76973 1.00000 0.04384 0.07951 0.04541 0.00861 0.01170 0.03603 0.05549 0.00630 0.00035 0.00034 0.00021 0.00000 0.00140 0.00184 0.00141 0.00129 0.00116 0.00135 0.00066 C11 -0.05246 0.13689 0.24893 1.00000 0.03541 0.02848 0.03130 0.00912 0.00969 0.01233 0.03330 0.00737 0.00043 0.00036 0.00025 0.00000 0.00167 0.00153 0.00157 0.00130 0.00130 0.00133 0.00066 O11 0.11341 0.22739 0.24774 1.00000 0.03248 0.04971 0.04143 0.01929 0.01197 0.00964 0.04462 0.00545 0.00030 0.00028 0.00019 0.00000 0.00117 0.00137 0.00126 0.00109 0.00098 0.00104 0.00056 O12 -0.09736 0.06384 0.32452 1.00000 0.03331 0.05809 0.04171 0.02764 0.01134 0.00952 0.04824 0.00555 0.00030 0.00029 0.00019 0.00000 0.00120 0.00149 0.00128 0.00117 0.00100 0.00108 0.00061 C12_a -0.23583 0.11749 0.14786 0.44076 0.04237 0.05043 0.04023 0.01697 0.01174 0.01794 0.04625 0.03048 0.00169 0.00160 0.00101 0.00963 0.00206 0.00199 0.00206 0.00175 0.00162 0.00169 0.00103 F11_a -0.34406 0.17198 0.18519 0.44076 0.08037 0.13210 0.06088 0.00631 0.00651 0.08030 0.08634 0.02485 0.00140 0.00156 0.00055 0.00963 0.00457 0.00624 0.00364 0.00385 0.00319 0.00452 0.00274 F12_a -0.19068 0.19426 0.06722 0.44076 0.05089 0.09450 0.05607 0.05775 -0.00162 -0.00224 0.08293 0.02293 0.00102 0.00142 0.00081 0.00963 0.00322 0.00588 0.00467 0.00442 0.00324 0.00412 0.00323 F13_a -0.36380 -0.04349 0.09378 0.44076 0.07976 0.04943 0.06036 -0.01821 -0.02207 0.02174 0.08130 0.02521 0.00182 0.00118 0.00104 0.00963 0.00618 0.00361 0.00491 0.00342 0.00390 0.00371 0.00352 C212_b -0.22171 0.11845 0.13867 0.55924 0.04237 0.05043 0.04023 0.01697 0.01174 0.01794 0.04625 0.02408 0.00135 0.00127 0.00081 0.00963 0.00206 0.00199 0.00206 0.00175 0.00162 0.00169 0.00103 F211_b -0.23595 0.26003 0.14429 0.55924 0.08069 0.07280 0.12038 0.00975 -0.02410 0.05354 0.10164 0.01423 0.00114 0.00078 0.00081 0.00963 0.00432 0.00363 0.00532 0.00354 0.00387 0.00325 0.00301 F212_b -0.19486 0.08768 0.03861 0.55924 0.07069 0.12764 0.03640 0.01069 0.00596 0.02346 0.09125 0.01858 0.00097 0.00131 0.00048 0.00963 0.00327 0.00577 0.00248 0.00342 0.00213 0.00413 0.00235 F213_b -0.39201 -0.01032 0.11997 0.55924 0.03134 0.11521 0.06792 0.06524 -0.00324 -0.01542 0.09206 0.02086 0.00112 0.00116 0.00080 0.00963 0.00251 0.00593 0.00446 0.00444 0.00269 0.00376 0.00328 Final Structure Factor Calculation for 2009src1065 in P-1 Total number of l.s. parameters = 222 Maximum vector length = 511 Memory required = 2807 / 24017 wR2 = 0.1416 before cycle 46 for 3301 data and 0 / 222 parameters Disagreeable restraints before cycle 46 Observed Target Error Sigma Restraint -0.0817 0.0200 SIMU U22 C12_a F11_a -0.0624 0.0200 SIMU U12 C12_a F11_a -0.0801 0.0200 SIMU U33 C12_a F211_b -0.0772 0.0200 SIMU U22 C12_a F212_b -0.0648 0.0200 SIMU U22 C12_a F213_b 0.0817 0.0200 SIMU U22 F11_a C212_b 0.0624 0.0200 SIMU U12 F11_a C212_b 0.0957 0.0200 SIMU U12 F11_a F213_b -0.0643 0.0200 SIMU U33 F12_a F211_b -0.0658 0.0200 SIMU U22 F13_a F213_b -0.0835 0.0200 SIMU U23 F13_a F213_b -0.0801 0.0200 SIMU U33 C212_b F211_b -0.0772 0.0200 SIMU U22 C212_b F212_b -0.0648 0.0200 SIMU U22 C212_b F213_b Summary of restraints applied in cycle 46 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 16. 0. 0. 0. 0. 108. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.020 0.000 0.000 rms deviation 0.000 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.037 0.000 0.000 GooF = S = 1.151; Restrained GooF = 1.193 for 124 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0001 * P )^2 + 0.90 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0792 for 2183 Fo > 4sig(Fo) and 0.1279 for all 3301 data wR2 = 0.1416, GooF = S = 1.151, Restrained GooF = 1.193 for all data Occupancy sum of asymmetric unit = 21.00 for non-hydrogen and 18.00 for hydrogen atoms Principal mean square atomic displacements U 0.0350 0.0305 0.0260 C1 0.0482 0.0432 0.0284 C2 0.0466 0.0329 0.0248 C3 0.0634 0.0509 0.0341 C4 0.0706 0.0580 0.0296 C5 0.0566 0.0526 0.0307 C6 0.0496 0.0301 0.0248 C7 0.0482 0.0320 0.0286 C8 0.0520 0.0430 0.0276 C9 0.0610 0.0590 0.0373 C10 0.0412 0.0302 0.0257 N1 0.0598 0.0314 0.0290 N2 0.0507 0.0288 0.0251 N3 0.0843 0.0471 0.0350 O1 0.0418 0.0307 0.0274 C11 0.0683 0.0361 0.0295 O11 0.0847 0.0337 0.0264 O12 0.0605 0.0428 0.0355 C12_a 0.1575 0.0640 0.0376 F11_a 0.1878 0.0420 0.0191 F12_a 0.1482 0.0703 0.0255 F13_a 0.0605 0.0428 0.0355 C212_b 0.2028 0.0729 0.0292 F211_b may be split into -0.2367 0.2660 0.1587 and -0.2352 0.2541 0.1299 0.1566 0.0823 0.0349 F212_b 0.2230 0.0317 0.0215 F213_b may be split into -0.3807 0.0165 0.1289 and -0.4033 -0.0372 0.1111 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.005 0.011 0.016 0.023 0.030 0.039 0.051 0.070 0.110 1.000 Number in group 359. 364. 276. 344. 317. 336. 320. 327. 328. 330. GooF 1.196 1.202 1.207 1.250 1.170 1.148 1.144 1.110 0.973 1.087 K 16.244 3.042 1.461 1.272 1.125 1.049 1.010 0.986 0.983 1.006 Resolution(A) 0.77 0.80 0.83 0.87 0.92 0.97 1.05 1.15 1.32 1.67 inf Number in group 335. 336. 322. 332. 325. 335. 326. 330. 329. 331. GooF 1.269 1.334 1.236 1.174 1.216 1.058 1.129 0.970 0.963 1.106 K 1.331 1.297 1.182 1.105 1.033 0.993 0.992 0.989 1.012 1.003 R1 0.395 0.361 0.297 0.251 0.205 0.110 0.091 0.062 0.055 0.028 Recommended weighting scheme: WGHT 0.0000 1.0041 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -7 3 13 31.03 4.73 3.93 0.019 0.81 2 3 10 20.01 1.23 3.47 0.010 0.81 1 -7 10 14.64 0.09 3.33 0.003 0.92 -2 9 4 22.50 4.67 3.24 0.019 0.86 0 1 14 -4.87 14.79 3.20 0.034 0.78 7 -4 6 29.42 2.35 3.10 0.014 0.85 6 -10 5 -2.83 14.18 3.05 0.034 0.80 0 5 5 16.40 1.73 3.05 0.012 1.15 -5 -2 14 21.99 2.34 3.04 0.014 0.82 -6 -5 5 29.25 0.49 3.04 0.006 0.82 7 -9 4 40.27 14.93 3.04 0.034 0.82 -3 7 10 20.46 0.28 3.00 0.005 0.81 -9 1 6 73.88 37.81 2.94 0.055 0.84 -1 -8 6 30.80 13.50 2.92 0.033 0.93 0 -2 6 2720.00 2495.46 2.92 0.446 1.89 -5 -3 12 35.93 14.51 2.89 0.034 0.88 -4 -7 5 92.00 54.91 2.89 0.066 0.83 -5 5 12 17.48 1.37 2.87 0.010 0.84 3 5 7 21.84 4.83 2.83 0.020 0.77 -7 6 2 23.96 42.40 2.83 0.058 1.06 -8 10 2 34.94 6.80 2.82 0.023 0.79 -4 -3 14 21.43 4.53 2.75 0.019 0.83 0 -9 6 21.72 5.65 2.74 0.021 0.88 -4 7 11 -5.18 11.67 2.74 0.030 0.78 7 3 0 36.30 3.52 2.71 0.017 0.79 -9 1 10 16.67 1.12 2.69 0.009 0.79 -5 0 3 5.14 0.10 2.69 0.003 1.45 1 -2 1 1163.18 1277.60 2.65 0.319 4.15 -3 -1 3 709.81 628.81 2.65 0.224 2.07 -5 4 12 24.44 7.60 2.64 0.025 0.88 7 -8 3 8.33 0.08 2.64 0.002 0.89 0 -9 8 27.54 9.70 2.63 0.028 0.84 7 -10 1 11.39 1.46 2.62 0.011 0.82 -6 3 8 6.64 0.89 2.60 0.008 1.12 -4 -2 11 -2.21 3.92 2.60 0.018 1.02 6 -3 2 4.57 0.07 2.59 0.002 1.17 -1 -8 12 32.18 4.68 2.58 0.019 0.77 2 2 6 32.29 52.22 2.58 0.064 1.20 -1 8 0 1.02 10.68 2.56 0.029 1.04 -9 -1 6 18.19 1.10 2.55 0.009 0.77 -1 -7 7 25.87 12.24 2.54 0.031 1.01 -2 -9 8 24.20 5.85 2.54 0.022 0.78 1 5 8 17.75 6.60 2.52 0.023 0.86 -7 4 12 9.87 0.01 2.52 0.001 0.83 0 4 6 3.76 15.28 2.51 0.035 1.20 4 -5 9 27.03 13.10 2.51 0.032 0.94 7 -1 2 -0.13 9.77 2.51 0.028 0.94 6 -11 2 47.18 24.41 2.51 0.044 0.78 -9 2 0 20.18 0.13 2.51 0.003 0.81 1 -1 2 1228.70 1340.74 2.50 0.327 4.08 Bond lengths and angles C1 - Distance Angles N3 1.3244 (0.0035) N1 1.3273 (0.0035) 125.61 (0.26) N2 1.3278 (0.0035) 122.37 (0.26) 112.01 (0.25) C1 - N3 N1 C2 - Distance Angles N2 1.4565 (0.0036) C3 1.5420 (0.0042) 103.33 (0.23) H2A 0.9900 111.10 111.10 H2B 0.9900 111.10 111.10 109.06 C2 - N2 C3 H2A C3 - Distance Angles N1 1.4809 (0.0034) C4 1.5165 (0.0041) 109.70 (0.25) C2 1.5420 (0.0042) 102.54 (0.22) 114.85 (0.26) H3 1.0000 109.83 109.83 109.83 C3 - N1 C4 C2 C4 - Distance Angles C3 1.5165 (0.0041) C5 1.5276 (0.0047) 110.51 (0.27) H4A 0.9900 109.55 109.55 H4B 0.9900 109.55 109.55 108.10 C4 - C3 C5 H4A C5 - Distance Angles C6 1.5227 (0.0046) C4 1.5276 (0.0047) 110.11 (0.28) H5A 0.9900 109.64 109.64 H5B 0.9900 109.64 109.64 108.15 C5 - C6 C4 H5A C6 - Distance Angles C5 1.5227 (0.0046) C7 1.5290 (0.0041) 112.55 (0.26) H6A 0.9900 109.09 109.09 H6B 0.9900 109.09 109.09 107.83 C6 - C5 C7 H6A C7 - Distance Angles N1 1.4629 (0.0035) C8 1.5282 (0.0041) 111.11 (0.23) C6 1.5290 (0.0041) 108.41 (0.24) 112.61 (0.25) H7 1.0000 108.19 108.19 108.19 C7 - N1 C8 C6 C8 - Distance Angles C9 1.5061 (0.0042) C7 1.5282 (0.0041) 114.68 (0.25) H8A 0.9900 108.59 108.59 H8B 0.9900 108.59 108.59 107.56 C8 - C9 C7 H8A C9 - Distance Angles O1 1.2139 (0.0037) C10 1.5016 (0.0045) 121.87 (0.30) C8 1.5061 (0.0042) 121.69 (0.30) 116.44 (0.28) C9 - O1 C10 C10 - Distance Angles C9 1.5016 (0.0045) H10A 0.9800 109.47 H10B 0.9800 109.47 109.47 H10C 0.9800 109.47 109.47 109.47 C10 - C9 H10A H10B N1 - Distance Angles C1 1.3273 (0.0035) C7 1.4629 (0.0035) 127.34 (0.23) C3 1.4809 (0.0035) 110.63 (0.23) 120.92 (0.22) N1 - C1 C7 N2 - Distance Angles C1 1.3278 (0.0035) C2 1.4565 (0.0036) 111.33 (0.24) H2 0.8800 124.33 124.33 N2 - C1 C2 N3 - Distance Angles C1 1.3244 (0.0035) H3A 0.8800 120.00 H3B 0.8800 120.00 120.00 N3 - C1 H3A O1 - Distance Angles C9 1.2139 (0.0037) O1 - C11 - Distance Angles O12 1.2342 (0.0033) O11 1.2371 (0.0034) 129.58 (0.28) C212_b 1.5350 (0.0091) 117.81 (0.44) 112.60 (0.43) C12_a 1.5397 (0.0111) 112.12 (0.50) 118.16 (0.50) 6.69 (0.76) C11 - O12 O11 C212_b O11 - Distance Angles C11 1.2371 (0.0034) O11 - O12 - Distance Angles C11 1.2342 (0.0034) O12 - C12_a - Distance Angles F13_a 1.3109 (0.0115) F11_a 1.3123 (0.0115) 101.66 (0.94) F12_a 1.3054 (0.0112) 107.55 (1.08) 108.39 (1.01) C11 1.5397 (0.0111) 112.24 (1.01) 113.43 (0.83) 112.84 (0.84) C12_a - F13_a F11_a F12_a F11_a - Distance Angles C12_a 1.3123 (0.0115) F11_a - F12_a - Distance Angles C12_a 1.3054 (0.0112) F12_a - F13_a - Distance Angles C12_a 1.3109 (0.0115) F13_a - C212_b - Distance Angles F213_b 1.2966 (0.0094) F211_b 1.3049 (0.0096) 110.26 (0.87) F212_b 1.3208 (0.0096) 102.78 (0.80) 105.57 (0.81) C11 1.5350 (0.0091) 113.85 (0.76) 110.71 (0.68) 113.13 (0.70) C212_b - F213_b F211_b F212_b F211_b - Distance Angles C212_b 1.3049 (0.0096) F211_b - F212_b - Distance Angles C212_b 1.3208 (0.0096) F212_b - F213_b - Distance Angles C212_b 1.2966 (0.0094) F213_b - Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.88 1.95 2.805(3) 162.4 N2-H2...O11 0.88 1.96 2.836(3) 177.0 N3-H3B...O12 0.88 2.14 2.914(3) 147.1 N3-H3A...O12_$1 FMAP and GRID set by program FMAP 2 1 24 GRID -2.381 -2 -2 2.381 2 2 R1 = 0.1278 for 3301 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.32 at 0.2619 0.0004 0.9459 [ 0.82 A from F212 ] Deepest hole -0.25 at 0.3097 0.8878 0.9032 [ 0.70 A from C12 ] Mean = 0.00, Rms deviation from mean = 0.05 e/A^3, Highest memory used = 2790 / 22332 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 -0.2619 -0.0004 0.0541 1.00000 0.05 0.32 0.82 F212 1.03 F13 1.26 C212 1.37 C12 Q2 1 -0.2496 0.2395 0.2049 1.00000 0.05 0.27 0.69 F11 0.81 F211 1.29 C12 1.41 C212 Q3 1 -0.4008 0.0769 0.1710 1.00000 0.05 0.25 0.74 F11 0.98 F213 1.34 C12 1.50 C212 Q4 1 0.8124 0.3232 0.6141 1.00000 0.05 0.20 0.76 C3 0.84 C4 1.41 H3 1.53 H4B Q5 1 0.6778 0.1119 0.8283 1.00000 0.05 0.20 0.64 H6A 1.19 C6 1.63 H6B 1.86 C7 Shortest distances between peaks (including symmetry equivalents) 2 3 1.36 3 5 2.15 1 3 2.26 1 2 2.62 1 3 2.99 1 5 3.00 Time profile in seconds ----------------------- 0.09: Read and process instructions 0.00: Fit rigid groups 0.02: Interpret restraints etc. 0.00: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 2.79: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.03: Set up l.s. refinement 0.02: Generate idealized H-atoms 6.28: Structure factors and derivatives 12.25: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.53: Apply other restraints 4.52: Solve l.s. equations 0.00: Generate HTAB table 0.22: Other dependent quantities, CIF, tables 0.06: Analysis of variance 0.02: Merge reflections for Fourier and .fcf 0.09: Fourier summations 0.02: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2009src1065 finished at 15:56:00 Total CPU time: 26.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++