****************************************************************************** 2007src1055 in P-1 Thu Aug 09 2007 at 09:00:03 Sir2004 starts on: 2007src1 Used commands & directives: %data Cell 5.373 13.496 15.809 95.388 98.498 101.201 Space P -1 Content C 56 H 60 N 4 O 4 Reflections 2007src1055.hkl Format (3i4,2f8.0) Fosquare %invariants default %phase default %end Files used in Sir2004: Channel Name 5 instruction input file Sir2004.sir 6 printer output file Sir2004.lst 30 direct access structure file 2007src1.bin 31 direct access scratch file 32 sequential scratch file 34 reflection input file 2007src1055.hkl 41 scattering factors file c:\program files\sir2004\sir2004dir\Sir2004.xen ( Release : 05.98 ) Direct access structure file has been initialized ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Data routine Release 01.00 2007src1055 in P-1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Direct cell: a = 5.373 b = 13.496 c = 15.809 alpha = 95.388 beta = 98.498 gamma = 101.201 Cell volume = 1103.27 Crystal family : Triclinic Space group (centrosymmetric) : P -1 Symmetry-operations 1) x , y , z 2) -x , -y , -z Seminvariant condition : g g g P-lattice: (0,0,0) Allowed origin translations: ( 0 , 0 , 0 ) (1/2, 0 , 0 ) ( 0 ,1/2, 0 ) ( 0 , 0 ,1/2) ( 0 ,1/2,1/2) (1/2, 0 ,1/2) (1/2,1/2, 0 ) (1/2,1/2,1/2) Space Group Number = 2 Fourier limits : 0.000 < x < 0.500 0.000 < y < 1.000 0.000 < z < 1.000 Patterson limits : 0.000 < x < 0.500 0.000 < y < 1.000 0.000 < z < 1.000 X-ray scattering factors Unit cell contents and scattering factor constants Atom Symbol Number in cell Atomic number Hydrogen H 60 1 Carbon C 56 6 Nitrogen N 4 7 Oxygen O 4 8 Wave Length = 0.7107 f = sum ( a(i) * exp(-b(i)*s2) ) i=1,4 + c a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c H 0.490 20.659 0.262 7.740 0.197 49.552 0.050 2.202 0.001 C 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216 N 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529 O 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 Number of atoms in asymmetric unit = 32.00 Equivalent number of equal atoms in primitive cell = 67 Volume per atom = 17.24 18538 input reflections 1377 Fo(s) negative set to 0.0 5028 independent input reflections 6 17 20 maximum h,k,l values 0.4248 maximum s**2 = (sin(theta)/lambda)**2 0.7671 Angstrom resolution 69 reflections are not in input data Symmetry equivalent reflections merged: Rsym(F) = 5.98% Distribution of reflections Angstrom No. of No. of No. of % of resolution expected observed missing missing up to 10.0 3 0 3 100 10.0 - 8.0 1 0 1 100 8.0 - 6.0 20 18 2 10 6.0 - 5.0 47 47 0 0 5.0 - 4.0 146 146 0 0 4.0 - 3.0 311 311 0 0 3.0 - 2.5 352 352 0 0 2.5 - 2.0 947 947 0 0 2.0 - 1.8 607 607 0 0 1.8 - 1.6 1056 1056 0 0 1.6 - 1.4 1635 1635 0 0 1.4 - 1.3 1145 1145 0 0 1.3 - 1.2 1529 1529 0 0 1.2 - 1.1 1686 1685 1 0 1.1 - 1.0 2237 2234 3 0 1.0 - 0.9 2584 2582 2 0 0.9 - 0.8 3145 3130 15 0 0.8 - 0.7 1156 1114 42 4 -2.002 -1.707 -1.412 -1.117 -0.822 -0.527 * * * * * * ********************************************************* * * * * 0.028* * w ** * w * * * w * * * w * * * w * * 0.105* w * ** * w * * * w * * * w * * * * w * 0.182* * w ** * * w * * * w ********************************** * * w * y = s**2 * * * w * x = ln / sigfsq * 0.259* x * ( w ) = wilson * * w * * ( * ) = calc * * w * ********************************** * w * * intercept = -0.55869 * * w * * slope = -3.49806 * 0.336* w * * b(iso) = 1.74903 * * w * * u(iso) = 0.02215 * * w * * scale = 1.74838 * * w* * scale*f(obs.)**2 = f(abs.)**2 * * *w ********************************** 0.413* *w ** * * * * ********************************************************* * * * * * * ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** pseudotranslation section *** 2007src1055 in P-1 *** program searched for pseudo-translational symmetry *** *** no pseudo-translational symmetry has been found *** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final statistics section *** Distribution of with sin(th)/lambda and Resol. (Ang.) sinth/lambda 0.0652 0.1304 0.1955 0.2607 0.3259 Resol. 7.67 3.84 2.56 1.92 1.53 0.0000 1.2529 1.1412 0.8263 0.9735 number 0 36 92 188 321 sinth/lambda 0.3911 0.4562 0.5214 0.5866 0.6518 Resol. 1.28 1.10 0.96 0.85 0.77 0.6860 1.3678 1.0875 0.9398 0.9385 number 464 636 884 1095 1312 Average values Average Numeric Graphic all data acentric centric hypercentric a. c. h. mod(E) 0.810 0.886 0.798 0.718 * E**2 1.000 1.000 1.000 1.000 E**3 1.599 1.329 1.596 1.916 * E**4 3.098 2.000 3.000 4.500 * E**5 6.984 3.323 6.383 12.260 * E**6 17.762 6.000 15.000 37.500 * mod(E**2-1) 0.942 0.736 0.968 1.145 * (E**2-1)**2 2.098 1.000 2.000 3.500 * (E**2-1)**3 10.468 2.000 8.000 26.000 * (mod(E**2-1))**3 11.100 2.415 8.691 26.903 * n(z) cumulative probability distribution z all data acentric centric hypercentric a. c. h. 0.1 0.198 0.095 0.248 0.368 * 0.2 0.296 0.181 0.345 0.463 * 0.3 0.388 0.259 0.416 0.526 * 0.4 0.458 0.330 0.473 0.574 * 0.5 0.514 0.393 0.520 0.612 * 0.6 0.565 0.451 0.561 0.643 * 0.7 0.603 0.503 0.597 0.670 * 0.8 0.634 0.551 0.629 0.694 * 0.9 0.663 0.593 0.657 0.715 * 1.0 0.689 0.632 0.683 0.733 * 1.2 0.736 0.699 0.727 0.765 * 1.4 0.774 0.753 0.763 0.791 * 1.6 0.806 0.798 0.794 0.813 * 1.8 0.831 0.835 0.820 0.832 * 2.0 0.853 0.865 0.843 0.848 * 2.2 0.871 0.889 0.862 0.863 * 2.4 0.886 0.909 0.879 0.875 * 2.6 0.897 0.926 0.893 0.886 * 2.8 0.910 0.939 0.906 0.896 * 3.0 0.920 0.950 0.917 0.905 * 3.2 0.930 0.959 0.926 0.913 * 3.4 0.940 0.967 0.935 0.920 * 3.6 0.947 0.973 0.942 0.926 * 3.8 0.953 0.978 0.949 0.932 * 4.0 0.958 0.982 0.954 0.938 * Distribution of E - number of E's .gt. limit E 0.6 0.7 0.8 0.9 1.0 1.1 1.2 1.3 1.4 1.5 number 2845 2471 2109 1825 1562 1315 1091 913 762 625 E 1.6 1.7 1.8 1.9 2.0 2.1 2.2 2.3 2.4 2.5 number 531 425 343 264 210 165 139 111 82 67 Number and percentage Number and percentage of F's > param * sigma(F) of F's > limit number percentage param number percentage limit 4611 92% 0.50 502 10% 14.00 4311 86% 1.00 1004 20% 9.68 4108 82% 1.50 1506 30% 7.51 4003 80% 2.00 2008 40% 5.89 3878 77% 2.50 2510 50% 4.72 3747 75% 3.00 3012 60% 3.82 3608 72% 3.50 3514 70% 3.00 3461 69% 4.00 4016 80% 2.28 3345 67% 4.50 4518 90% 1.23 3202 64% 5.00 5020 100% 0.00 344 largest E-values > 1.800 to phase. ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 1 3 7 -7 4.057 >6 2 2 5 -5 4.014 >6 3 1 0 -15 3.852 >6 4 3 -3 9 3.743 >6 5 1 -8 -10 3.662 >6 6 1 -1 3 3.541 >6 7 1 2 -2 3.482 >6 8 4 4 7 3.416 >6 9 4 -3 13 3.409 >6 10 2 -1 7 3.371 >6 . . . . . . . . . 942 smallest E-values for psi0 and negative quartets ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 5019 4 5 -17 0.000 0.00 5020 4 -5 -15 0.000 0.00 5021 6 -2 -12 0.000 0.00 5022 4 -1 -3 0.000 0.00 5023 6 0 -10 0.000 0.00 5024 4 12 -1 0.000 0.00 5025 1 -5 -19 0.000 0.00 5026 6 4 -6 0.000 0.00 5027 1 15 1 0.000 0.00 5028 2 2 17 0.000 0.00 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Invariants routine Release 01.00 2007src1055 in P-1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1926 strong triplets found among 344 strongest reflections (E-min = 1.800) strengthned by 63 free vectors using P-10 formula Used 5 triplets per reflection. Gmin = 0.15 Triplets statistic distribution of g - number of |g|'s .gt. limit g 0.0 0.2 0.3 0.4 0.5 0.6 0.8 1.0 1.2 1.6 no. 1926 1901 1889 1877 1863 1849 1813 1774 1738 1658 g 2.0 2.5 3.0 3.5 4.0 5.0 6.0 7.0 9.0 10.0 no. 1554 1411 1255 1087 913 652 443 289 100 60 8000 Psi-zero triplets found among 344 strongest reflections and the 942 weakest reflections Quartets statistic 4260 negative quartets found ( 4000 stored ) among 8000 psi-zero relationships distribution of g - number of |g|'s .gt. limit g 0.0 0.2 0.3 0.4 0.5 0.6 0.8 1.0 1.2 1.6 no. 4000 3548 3319 3078 2839 2587 2095 1688 1331 803 g 2.0 2.5 3.0 3.5 4.0 5.0 6.0 7.0 9.0 10.0 no. 509 294 159 81 47 14 5 4 0 0 number of relationships calculated stored positive estimated triplets 1803 1803 negative estimated triplets 114 114 psi-zero triplets 8000 8000 negative estimated quartets 3198 3198 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Phase routine Release 01.00 2007src1055 in P-1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of Pos. Est. Triplets = 1803 with G > 0.15 Number of Neg. Est. Triplets = 82 with |G| > 0.60 Number of Neg. Est. Quartets = 1000 with |G| > 0.20 Number of refl. to phase = 344 Number of random phases = 114 Number of reflexions in LSQ = 3513 ( 70% of total, F's > 3.001 ) Number of atoms to locate = 32.00 Number of atoms used in LSQ = 38.00 Observations / Parameters = 23.11 Resolution & grid step (Ang) = 0.77 0.33 Fourier map grid points = 16 40 48 Threshold on R % = 25.00 Total number of trials = 300 Solve strategy: small-size structure ( 6-80 atoms in a.u. ) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Space Group: P -1 Cell: 5.37 13.50 15.81 0.50 0.00 0.00 Cheshire cell: 2.69 6.75 7.90 Transf. Matrix 0.00 0.50 0.00 Grid: 0.12 0.05 0.04 0.00 0.00 0.50 Grid points: 9 21 24 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of blocks to be used: 3 Block Trials to explore Procedure 1 100 10 Tangent 2 100 20 Tangent 3 100 30 Tangent Summary for Block # 1/ 3 from trial 1 to trial 100 +++++++++++++ Figures of merit ++++++++++++ Set (Trial) eFom undetermined Set (Trial) eFom undetermined 1 ( 51) 2.091 32 2 ( 2) 2.076 36 3 ( 23) 1.951 40 4 ( 65) 1.827 47 5 ( 41) 1.800 56 6 ( 12) 1.721 51 7 ( 99) 1.641 31 8 ( 69) 1.628 63 9 ( 27) 1.423 58 10 ( 75) 1.399 49 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Extending phases for Block # 1 Set 1 Trial 51 eFom = 2.091 UnDet 9% Trial 51 End of DSR - Final FOM = 3.396 R% = 48.12 47.12 47.32 44.57 47.67 45.32 39.43 36.67 38.67 RELAX procedure ends. Translation applied: 0.4343 0.4446 0.4850 Final FOM = 5.164 improved by RELAX. R% = 43.15 38.47 29.00 17.86 18.11 18.82 12.29 11.46 11.39 11.38 11.37 11.37 11.37 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final interpretation *** 2007src1055 in P-1 Assumed atomic parameters and limits for interatomic bonds and angles (interspecies and intraspecies) distances angles atomic type radius minimum maximum minimum maximum number O 0.730 0.88 1.80 80.00 155.00 8 N 0.750 0.89 1.82 80.00 155.00 7 C 0.770 0.90 1.85 80.00 155.00 6 Tentative of peak labelling in terms of atomic species group peaks possible species range of number included chemical species assigned bond angles 1 2 O O 80. - 155. 2 2 N N 80. - 155. 3 34 C C 80. - 155. range of bond distances used to build fragments group group 1 group 2 group 3 1 (0.88-1.75) (0.89-1.78) (0.90-1.80) 2 (0.90-1.80) (0.91-1.82) 3 (0.92-1.85) ------------------------------------------------------------------------------ interpeak distances up to 2.40 1) 21( 1) 1.23 2) 6( 1) 1.23 3) 18( 1) 1.40 21( 1) 1.36 4) 6( 1) 1.36 20( 1) 1.41 37( 1) 1.08 5) 7( 1) 1.35 13( 1) 1.49 21( 1) 1.51 6) 2( 1) 1.23 4( 1) 1.36 8( 1) 1.51 37( 1) 1.81 7) 5( 1) 1.35 12( 1) 1.51 16( 1) 1.52 8) 6( 1) 1.51 14( 1) 1.49 25( 1) 1.35 9) 13( 1) 1.39 23( 1) 1.40 10) 18( 1) 1.40 24( 1) 1.40 11) 12( 1) 1.54 30( 1) 1.54 12) 7( 1) 1.51 11( 1) 1.54 13) 5( 1) 1.49 9( 1) 1.39 18( 1) 1.40 14) 8( 1) 1.49 20( 1) 1.41 28( 1) 1.40 15) 16( 1) 1.55 30( 1) 1.53 16) 7( 1) 1.52 15( 1) 1.55 35( 1) 0.94 17) 20( 1) 1.39 31( 1) 1.40 18) 3( 1) 1.40 10( 1) 1.40 13( 1) 1.40 19) 26( 1) 1.53 29( 1) 1.55 20) 4( 1) 1.41 14( 1) 1.41 17( 1) 1.39 21) 1( 1) 1.23 3( 1) 1.36 5( 1) 1.51 22) 26( 1) 1.53 27( 1) 1.56 34( 1) 1.01 23) 9( 1) 1.40 24( 1) 1.40 24) 10( 1) 1.40 23( 1) 1.40 36( 1) 1.21 25) 8( 1) 1.35 27( 1) 1.51 29( 1) 1.51 26) 19( 1) 1.53 22( 1) 1.53 38( 1) 1.09 27) 22( 1) 1.56 25( 1) 1.51 28) 14( 1) 1.40 32( 1) 1.40 29) 19( 1) 1.55 25( 1) 1.51 30) 11( 1) 1.54 15( 1) 1.53 31) 17( 1) 1.40 32( 1) 1.39 33( 1) 1.06 32) 28( 1) 1.40 31( 1) 1.39 33) 31( 1) 1.06 34) 22( 1) 1.01 35) 16( 1) 0.94 36) 24( 1) 1.21 37) 4( 1) 1.08 6( 1) 1.81 38) 26( 1) 1.09 accepted distances in this interpretation 1) 21( 1) 1.23 2) 6( 1) 1.23 3) 18( 1) 1.40 21( 1) 1.36 4) 6( 1) 1.36 20( 1) 1.41 37( 1) 1.08 5) 7( 1) 1.35 13( 1) 1.49 21( 1) 1.51 6) 2( 1) 1.23 4( 1) 1.36 8( 1) 1.51 37( 1) 1.81 7) 5( 1) 1.35 12( 1) 1.51 16( 1) 1.52 8) 6( 1) 1.51 14( 1) 1.49 25( 1) 1.35 9) 13( 1) 1.39 23( 1) 1.40 10) 18( 1) 1.40 24( 1) 1.40 11) 12( 1) 1.54 30( 1) 1.54 12) 7( 1) 1.51 11( 1) 1.54 13) 5( 1) 1.49 9( 1) 1.39 18( 1) 1.40 14) 8( 1) 1.49 20( 1) 1.41 28( 1) 1.40 15) 16( 1) 1.55 30( 1) 1.53 16) 7( 1) 1.52 15( 1) 1.55 35( 1) 0.94 17) 20( 1) 1.39 31( 1) 1.40 18) 3( 1) 1.40 10( 1) 1.40 13( 1) 1.40 19) 26( 1) 1.53 29( 1) 1.55 20) 4( 1) 1.41 14( 1) 1.41 17( 1) 1.39 21) 1( 1) 1.23 3( 1) 1.36 5( 1) 1.51 22) 26( 1) 1.53 27( 1) 1.56 34( 1) 1.01 23) 9( 1) 1.40 24( 1) 1.40 24) 10( 1) 1.40 23( 1) 1.40 36( 1) 1.21 25) 8( 1) 1.35 27( 1) 1.51 29( 1) 1.51 26) 19( 1) 1.53 22( 1) 1.53 38( 1) 1.09 27) 22( 1) 1.56 25( 1) 1.51 28) 14( 1) 1.40 32( 1) 1.40 29) 19( 1) 1.55 25( 1) 1.51 30) 11( 1) 1.54 15( 1) 1.53 31) 17( 1) 1.40 32( 1) 1.39 33( 1) 1.06 32) 28( 1) 1.40 31( 1) 1.39 33) 31( 1) 1.06 34) 22( 1) 1.01 35) 16( 1) 0.94 36) 24( 1) 1.21 37) 4( 1) 1.08 6( 1) 1.81 38) 26( 1) 1.09 bond angles in this interpretation ( 18( 1) - 3 - 21( 1)) 111.5 ( 6( 1) - 4 - 20( 1)) 111.0 ( 6( 1) - 4 - 37( 1)) 94.9 ( 20( 1) - 4 - 37( 1)) 98.9 ( 7( 1) - 5 - 13( 1)) 130.6 ( 7( 1) - 5 - 21( 1)) 124.6 ( 13( 1) - 5 - 21( 1)) 104.7 ( 2( 1) - 6 - 4( 1)) 123.0 ( 2( 1) - 6 - 8( 1)) 129.5 ( 2( 1) - 6 - 37( 1)) 109.7 ( 4( 1) - 6 - 8( 1)) 107.4 ( 4( 1) - 6 - 37( 1)) 36.5 ( 8( 1) - 6 - 37( 1)) 111.9 ( 5( 1) - 7 - 12( 1)) 123.4 ( 5( 1) - 7 - 16( 1)) 122.5 ( 12( 1) - 7 - 16( 1)) 114.1 ( 6( 1) - 8 - 14( 1)) 105.0 ( 6( 1) - 8 - 25( 1)) 124.2 ( 14( 1) - 8 - 25( 1)) 130.7 ( 13( 1) - 9 - 23( 1)) 119.9 ( 18( 1) - 10 - 24( 1)) 117.5 ( 12( 1) - 11 - 30( 1)) 110.3 ( 7( 1) - 12 - 11( 1)) 111.7 ( 5( 1) - 13 - 9( 1)) 134.9 ( 5( 1) - 13 - 18( 1)) 106.8 ( 9( 1) - 13 - 18( 1)) 118.3 ( 8( 1) - 14 - 20( 1)) 106.5 ( 8( 1) - 14 - 28( 1)) 135.4 ( 20( 1) - 14 - 28( 1)) 118.0 ( 16( 1) - 15 - 30( 1)) 111.0 ( 7( 1) - 16 - 15( 1)) 110.9 ( 7( 1) - 16 - 35( 1)) 114.4 ( 15( 1) - 16 - 35( 1)) 97.7 ( 20( 1) - 17 - 31( 1)) 116.8 ( 3( 1) - 18 - 10( 1)) 127.1 ( 3( 1) - 18 - 13( 1)) 109.8 ( 10( 1) - 18 - 13( 1)) 123.1 ( 26( 1) - 19 - 29( 1)) 110.9 ( 4( 1) - 20 - 14( 1)) 109.9 ( 4( 1) - 20 - 17( 1)) 126.5 ( 14( 1) - 20 - 17( 1)) 123.6 ( 1( 1) - 21 - 3( 1)) 124.0 ( 1( 1) - 21 - 5( 1)) 129.0 ( 3( 1) - 21 - 5( 1)) 106.9 ( 26( 1) - 22 - 27( 1)) 111.5 ( 26( 1) - 22 - 34( 1)) 110.1 ( 27( 1) - 22 - 34( 1)) 115.3 ( 9( 1) - 23 - 24( 1)) 120.7 ( 10( 1) - 24 - 23( 1)) 120.5 ( 10( 1) - 24 - 36( 1)) 128.3 ( 23( 1) - 24 - 36( 1)) 110.8 ( 8( 1) - 25 - 27( 1)) 124.1 ( 8( 1) - 25 - 29( 1)) 123.3 ( 27( 1) - 25 - 29( 1)) 112.5 ( 19( 1) - 26 - 22( 1)) 110.6 ( 19( 1) - 26 - 38( 1)) 100.2 ( 22( 1) - 26 - 38( 1)) 105.9 ( 22( 1) - 27 - 25( 1)) 109.8 ( 14( 1) - 28 - 32( 1)) 119.4 ( 19( 1) - 29 - 25( 1)) 109.6 ( 11( 1) - 30 - 15( 1)) 110.2 ( 17( 1) - 31 - 32( 1)) 121.1 ( 17( 1) - 31 - 33( 1)) 124.6 ( 32( 1) - 31 - 33( 1)) 114.1 ( 28( 1) - 32 - 31( 1)) 121.0 ( 4( 1) - 37 - 6( 1)) 48.6 ------------------------------------------------------------------------------ --------------------- overall plot of the structure ------------------------- ------------ projection on l.s.q. plane ---- scale : 2.50 cms/a ------------ 34 * * 27 * * 22 * * 26 * * * 38 * * * 2 25 * * 29 * * 19 * * * * 6 * * 8 * * 37 * * 4 14 * * * * * * 20 28 * * * * 30 * 17 32 15 * * * * * * * * 31 * 11 * 35 * ** 16 * 33 * * * 12 * * 7 * * 9 5 * * * * * * 13 * * 23 * 21 * * * 1 * * * 18 * * * 24 * 3 * * * * * 36 10 ---------------------------------------------------------------------------- fragment number 1 , 16 peaks included peak 1 3 5 7 9 10 11 12 13 15 16 18 21 linked to 21 18 7 5 13 18 12 7 5 16 7 3 1 21 13 12 23 24 30 11 9 30 15 10 3 21 16 18 35 13 5 peak 23 24 30 35 36 linked to 9 10 11 16 24 24 23 15 36 ---------------------------------------------------------------------------- fragment number 2 , 17 peaks included peak 2 4 6 8 14 17 19 20 22 25 26 27 28 linked to 6 6 2 6 8 20 26 4 26 8 19 22 14 20 4 14 20 31 29 14 27 27 22 25 32 8 25 28 17 34 29 38 peak 29 31 32 33 34 38 linked to 19 17 28 31 22 26 25 32 31 33 ------------------------------------------------------------------------------ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Output section *** 2007src1055 in P-1 Final residual value = 11.37% Serial Atom Label Height*10 x y z Occ. B[iso] Frag 1) O O1 105 0.206 0.909 0.480 1.000 2.01 2 2) O O2 88 0.662 0.419 0.935 1.000 2.00 2 3) N N1 81 0.201 1.011 0.604 1.000 1.78 2 4) N N2 81 0.713 0.592 0.956 1.000 1.79 2 5) C C1 79 0.506 0.911 0.616 1.000 1.57 2 6) C C2 79 0.773 0.504 0.923 1.000 1.69 2 7) C C3 77 0.626 0.835 0.595 1.000 1.66 2 8) C C4 75 0.983 0.533 0.871 1.000 1.55 2 9) C C5 73 0.708 0.997 0.776 1.000 1.98 2 10) C C6 73 0.312 1.108 0.752 1.000 2.16 2 11) C C7 72 0.513 0.665 0.502 1.000 1.89 2 12) C C8 72 0.592 0.781 0.504 1.000 1.78 2 13) C C9 72 0.535 0.978 0.699 1.000 1.56 2 14) C C10 72 1.041 0.646 0.881 1.000 1.74 2 15) C C11 71 0.726 0.678 0.657 1.000 2.11 2 16) C C12 71 0.805 0.796 0.661 1.000 2.00 2 17) C C13 70 0.865 0.778 0.956 1.000 2.03 2 18) C C14 70 0.344 1.036 0.688 1.000 1.61 2 19) C C15 69 1.135 0.450 0.668 1.000 2.02 2 20) C C16 69 0.870 0.677 0.933 1.000 1.70 2 21) C C17 69 0.293 0.941 0.557 1.000 1.58 2 22) C C18 68 0.871 0.303 0.724 1.000 1.87 2 23) C C19 68 0.682 1.070 0.842 1.000 2.31 2 24) C C20 67 0.485 1.124 0.830 1.000 2.24 2 25) C C21 67 1.075 0.465 0.822 1.000 1.74 2 26) C C22 66 1.053 0.334 0.660 1.000 1.82 2 27) C C23 65 0.993 0.351 0.818 1.000 1.88 2 28) C C24 65 1.221 0.722 0.855 1.000 1.93 2 29) C C25 64 1.261 0.496 0.761 1.000 2.27 2 30) C C26 64 0.708 0.626 0.565 1.000 2.01 2 31) C C27 62 1.043 0.852 0.927 1.000 2.07 2 32) C C28 59 1.218 0.824 0.878 1.000 2.11 2 33) Q Q1 15 1.069 0.932 0.944 1.000 1.89 2 34) Q Q2 11 0.807 0.227 0.715 1.000 1.89 2 35) Q Q3 10 0.973 0.799 0.648 1.000 1.89 2 36) Q Q4 10 0.479 1.175 0.897 1.000 1.89 2 37) C C29 10 0.815 0.592 1.020 1.000 1.89 2 38) C C30 10 0.934 0.318 0.597 1.000 1.89 2 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Final R value is 11.37% (Block 1, Set 1, # of LSQ Refinement 2)