Alert level B
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C6
Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.99 <> 1.01
From the CIF: _cell_formula_units_Z 4
From the CIF: _chemical_formula_weight 461.39
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 31.00 372.34
H 1.01 32.00 32.26
B 10.81 1.00 10.81
N 14.01 1.00 14.01
O 16.00 3.00 48.00
Calculated formula weight 477.41
DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75
_refine_diff_density_min given = -0.610
Test value = -0.600
DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75
The relevant atom site should be identified.
PLAT098_ALERT_2_C Large Reported Min. (Negative) Residual Density -0.61 eA-3
PLAT213_ALERT_2_C Atom O2 has ADP max/min Ratio ..... 3.30 prola
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.03 Ratio
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.78 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C14
PLAT702_ALERT_1_C Angle Calc 123.9(6), Rep 124.7(7), Dev.. 1.33 Sigma
O2 -C6 -C5 1.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 127.2(6), Rep 126.4(6), Dev.. 1.33 Sigma
O2 -C6 -N1 1.555 1.555 1.555
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C24 H20 B
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C7 H12 N O2
Alert level G
FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C31 H32 B1 N1 O2
Atom count from the _atom_site data: C31 H32 B1 N1 O3
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
symmetry error - see SYMMG tests
From the CIF: _cell_formula_units_Z 4
From the CIF: _chemical_formula_sum C31 H32 B N O2
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 124.00 124.00 0.00
H 128.00 128.00 0.00
B 4.00 4.00 0.00
N 4.00 4.00 0.00
O 8.00 12.00 -4.00
PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 20.00 Perc.
PLAT793_ALERT_4_G The Model has Chirality at N1 (Verify) .... R
PLAT793_ALERT_4_G The Model has Chirality at C3 (Verify) .... S
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
