data_1QBY

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  1QBY
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   nmr
#
_pdbx_vrpt_summary.entry_id                    1QBY
_pdbx_vrpt_summary.PDB_deposition_date         1999-04-27
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2022-03-02
_pdbx_vrpt_summary.report_creation_date        2022-02-19:16:07
_pdbx_vrpt_summary.attempted_validation_steps  mogul,buster-report,molprobity,validation-pack,coreclust,chemicalshifts,percentiles,writepdf,writexml,writecif
_pdbx_vrpt_summary.ligands_for_buster_report   Y
#
loop_
_pdbx_vrpt_entity.id
_pdbx_vrpt_entity.type
_pdbx_vrpt_entity.description
1  polymer      "5'-D(*CP*GP*GP*AP*CP*(BZA)AP*AP*GP*AP*AP*G)-3'"  
2  polymer      "5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP* G)-3'"  
3  non-polymer  1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  pdb    
2  nmr  x-ray  
#
_pdbx_vrpt_percentile_type.id    1
_pdbx_vrpt_percentile_type.type  all_atom_clashscore
#
loop_
_pdbx_vrpt_percentile_conditions.id
_pdbx_vrpt_percentile_conditions.percentile_list_id
_pdbx_vrpt_percentile_conditions.type_id
_pdbx_vrpt_percentile_conditions.rank
_pdbx_vrpt_percentile_conditions.number_entries_total
_pdbx_vrpt_percentile_conditions.res_high
_pdbx_vrpt_percentile_conditions.res_low
1  1  1   99.94  158937  ?     ?     
2  2  1  100.00   12864  ?     ?     
#
loop_
_pdbx_vrpt_summary_entity_geometry.ordinal
_pdbx_vrpt_summary_entity_geometry.PDB_model_num
_pdbx_vrpt_summary_entity_geometry.entity_id
_pdbx_vrpt_summary_entity_geometry.label_asym_id
_pdbx_vrpt_summary_entity_geometry.auth_asym_id
_pdbx_vrpt_summary_entity_geometry.angles_RMSZ
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ
1  1  1  A  A  2.30  1.18   258   397  
2  1  2  B  B  2.04  1.28   240   368  
3  1  3  C  A     ?     ?     ?     ?  
#
_pdbx_vrpt_summary_geometry.ordinal                 1
_pdbx_vrpt_summary_geometry.clashscore_full_length  9.58
_pdbx_vrpt_summary_geometry.num_H_reduce            265
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ          498
_pdbx_vrpt_summary_geometry.bonds_RMSZ              1.23
_pdbx_vrpt_summary_geometry.num_angles_RMSZ         765
_pdbx_vrpt_summary_geometry.angles_RMSZ             2.18
#
loop_
_pdbx_vrpt_model_instance.id
_pdbx_vrpt_model_instance.PDB_model_num
_pdbx_vrpt_model_instance.entity_id
_pdbx_vrpt_model_instance.label_asym_id
_pdbx_vrpt_model_instance.label_seq_id
_pdbx_vrpt_model_instance.label_comp_id
_pdbx_vrpt_model_instance.auth_asym_id
_pdbx_vrpt_model_instance.auth_seq_id
_pdbx_vrpt_model_instance.label_alt_id
_pdbx_vrpt_model_instance.PDB_ins_code
_pdbx_vrpt_model_instance.count_bond_outliers
_pdbx_vrpt_model_instance.count_angle_outliers
_pdbx_vrpt_model_instance.count_clashes
_pdbx_vrpt_model_instance.count_mogul_bond_outliers
 1  1  1  A   1  DC   A   1  .  ?        ?     ?     ?     ?  
 2  1  1  A   2  DG   A   2  .  ?        ?     4     ?     ?  
 3  1  1  A   3  DG   A   3  .  ?        ?     3     ?     ?  
 4  1  1  A   4  DA   A   4  .  ?        ?     2     ?     ?  
 5  1  1  A   5  DC   A   5  .  ?        ?     1     ?     ?  
 6  1  1  A   6  DA   A   6  .  ?        ?     3     3     ?  
 7  1  1  A   7  DA   A   7  .  ?        ?     3     1     ?  
 8  1  1  A   8  DG   A   8  .  ?        ?     3     ?     ?  
 9  1  1  A   9  DA   A   9  .  ?        ?     2     ?     ?  
10  1  1  A  10  DA   A  10  .  ?        ?     2     1     ?  
11  1  1  A  11  DG   A  11  .  ?        ?     3     1     ?  
12  1  2  B   1  DC   B  12  .  ?        ?     ?     ?     ?  
13  1  2  B   2  DT   B  13  .  ?        1     1     ?     ?  
14  1  2  B   3  DT   B  14  .  ?        1     1     ?     ?  
15  1  2  B   4  DC   B  15  .  ?        ?     ?     ?     ?  
16  1  2  B   5  DT   B  16  .  ?        ?     1     1     ?  
17  1  2  B   6  DT   B  17  .  ?        ?     2     ?     ?  
18  1  2  B   7  DG   B  18  .  ?        ?     3     1     ?  
19  1  2  B   8  DT   B  19  .  ?        1     1     ?     ?  
20  1  2  B   9  DC   B  20  .  ?        ?     ?     ?     ?  
21  1  2  B  10  DC   B  21  .  ?        ?     ?     ?     ?  
22  1  2  B  11  DG   B  22  .  ?        ?     3     ?     ?  
23  1  3  C   .  BZA  A  66  .  ?        ?     ?     6     4  
#
loop_
_pdbx_vrpt_model_instance_geometry.ordinal
_pdbx_vrpt_model_instance_geometry.instance_id
_pdbx_vrpt_model_instance_geometry.num_H_reduce
_pdbx_vrpt_model_instance_geometry.num_bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.num_angles_RMSZ
_pdbx_vrpt_model_instance_geometry.angles_RMSZ
_pdbx_vrpt_model_instance_geometry.program_for_bond_angle_geometry
 1   1  12  18  0.90  28  1.56  molprobity  
 2   2  11  25  1.11  39  2.46  molprobity  
 3   3  11  25  1.15  39  2.36  molprobity  
 4   4  11  24  1.19  37  2.30  molprobity  
 5   5  11  21  0.92  32  1.85  molprobity  
 6   6  10  24  1.56  37  2.53  molprobity  
 7   7  11  24  1.13  37  2.42  molprobity  
 8   8  11  25  1.15  39  2.40  molprobity  
 9   9  11  24  1.17  37  2.33  molprobity  
10  10  11  24  1.16  37  2.34  molprobity  
11  11  12  24  1.29  35  2.37  molprobity  
12  12  12  18  0.99  28  1.70  molprobity  
13  13  12  22  1.61  34  2.02  molprobity  
14  14  12  22  1.49  34  2.07  molprobity  
15  15  11  21  0.95  32  1.66  molprobity  
16  16  12  22  1.42  34  2.10  molprobity  
17  17  12  22  1.37  34  2.10  molprobity  
18  18  11  25  1.29  39  2.44  molprobity  
19  19  12  22  1.44  34  2.10  molprobity  
20  20  11  21  0.90  32  1.71  molprobity  
21  21  11  21  0.94  32  1.63  molprobity  
22  22  12  24  1.28  35  2.46  molprobity  
23  23  15  24  1.34  33  0.78  mogul       
#
loop_
_pdbx_vrpt_instance_clashes.ordinal
_pdbx_vrpt_instance_clashes.instance_id
_pdbx_vrpt_instance_clashes.label_atom_id
_pdbx_vrpt_instance_clashes.cid
_pdbx_vrpt_instance_clashes.clashmag
_pdbx_vrpt_instance_clashes.dist
 1   6  N6      1  0.46  2.24  
 2   6  N6      2  0.43  2.81  
 3   6  N7      3  0.41  2.28  
 4   7  N6      4  0.40  2.32  
 5  10  "H2''"  5  0.46  2.45  
 6  11  C8      5  0.46  2.45  
 7  16  O4      6  0.67  1.90  
 8  18  C6      7  0.47  2.45  
 9  23  H8B     6  0.67  1.90  
10  23  H8A     7  0.47  2.45  
11  23  H5A     1  0.46  2.24  
12  23  C5A     2  0.43  2.81  
13  23  H4C1    3  0.41  2.28  
14  23  H9C     4  0.40  2.32  
#
loop_
_pdbx_vrpt_instance_intra_bond_outliers.ordinal
_pdbx_vrpt_instance_intra_bond_outliers.instance_id
_pdbx_vrpt_instance_intra_bond_outliers.atom_1
_pdbx_vrpt_instance_intra_bond_outliers.atom_2
_pdbx_vrpt_instance_intra_bond_outliers.obs
_pdbx_vrpt_instance_intra_bond_outliers.mean
_pdbx_vrpt_instance_intra_bond_outliers.stdev
_pdbx_vrpt_instance_intra_bond_outliers.Z
1  13  C5  C7  1.532  1.496  0.006  6.00  
2  14  C5  C7  1.527  1.496  0.006  5.16  
3  19  C5  C7  1.527  1.496  0.006  5.12  
#
loop_
_pdbx_vrpt_instance_intra_angle_outliers.ordinal
_pdbx_vrpt_instance_intra_angle_outliers.instance_id
_pdbx_vrpt_instance_intra_angle_outliers.atom_1
_pdbx_vrpt_instance_intra_angle_outliers.atom_2
_pdbx_vrpt_instance_intra_angle_outliers.atom_3
_pdbx_vrpt_instance_intra_angle_outliers.obs
_pdbx_vrpt_instance_intra_angle_outliers.mean
_pdbx_vrpt_instance_intra_angle_outliers.stdev
_pdbx_vrpt_instance_intra_angle_outliers.Z
 1   2  C5     N7     C8  101.787  104.300  0.500  -5.03  
 2   2  C8     N9     C4  103.732  106.400  0.400  -6.67  
 3   2  N7     C8     N9  117.489  113.100  0.500   8.78  
 4   2  "O4'"  "C1'"  N9  112.087  108.000  0.700   5.84  
 5   3  C5     N7     C8  101.744  104.300  0.500  -5.11  
 6   3  C8     N9     C4  103.799  106.400  0.400  -6.50  
 7   3  N7     C8     N9  117.604  113.100  0.500   9.01  
 8   4  C8     N9     C4  103.767  105.800  0.400  -5.08  
 9   4  N7     C8     N9  117.598  113.800  0.500   7.60  
10   5  "O4'"  "C1'"  N1  111.934  108.000  0.700   5.62  
11   6  C8     N9     C4  103.694  105.800  0.400  -5.26  
12   6  N7     C8     N9  117.516  113.800  0.500   7.43  
13   6  "O4'"  "C1'"  N9  112.412  108.000  0.700   6.30  
14   7  C8     N9     C4  103.502  105.800  0.400  -5.74  
15   7  N7     C8     N9  117.513  113.800  0.500   7.43  
16   7  "O4'"  "C1'"  N9  111.511  108.000  0.700   5.01  
17   8  C5     N7     C8  101.762  104.300  0.500  -5.08  
18   8  C8     N9     C4  103.672  106.400  0.400  -6.82  
19   8  N7     C8     N9  117.657  113.100  0.500   9.11  
20   9  C8     N9     C4  103.720  105.800  0.400  -5.20  
21   9  N7     C8     N9  117.556  113.800  0.500   7.51  
22  10  C8     N9     C4  103.647  105.800  0.400  -5.38  
23  10  N7     C8     N9  117.574  113.800  0.500   7.55  
24  11  C5     N7     C8  101.681  104.300  0.500  -5.24  
25  11  C8     N9     C4  103.895  106.400  0.400  -6.26  
26  11  N7     C8     N9  117.691  113.100  0.500   9.18  
27  13  C6     C5     C7  119.525  122.900  0.600  -5.62  
28  14  C6     C5     C7  119.507  122.900  0.600  -5.66  
29  16  C6     C5     C7  119.382  122.900  0.600  -5.86  
30  17  C4     C5     C6  121.236  118.000  0.600   5.39  
31  17  C6     C5     C7  119.122  122.900  0.600  -6.30  
32  18  C5     N7     C8  101.708  104.300  0.500  -5.18  
33  18  C8     N9     C4  103.696  106.400  0.400  -6.76  
34  18  N7     C8     N9  117.795  113.100  0.500   9.39  
35  19  C6     C5     C7  119.452  122.900  0.600  -5.75  
36  22  C5     N7     C8  101.619  104.300  0.500  -5.36  
37  22  C8     N9     C4  103.973  106.400  0.400  -6.07  
38  22  N7     C8     N9  117.746  113.100  0.500   9.29  
#
loop_
_pdbx_vrpt_instance_mogul_bond_outliers.ordinal
_pdbx_vrpt_instance_mogul_bond_outliers.instance_id
_pdbx_vrpt_instance_mogul_bond_outliers.atom_1
_pdbx_vrpt_instance_mogul_bond_outliers.atom_2
_pdbx_vrpt_instance_mogul_bond_outliers.obsval
_pdbx_vrpt_instance_mogul_bond_outliers.mean
_pdbx_vrpt_instance_mogul_bond_outliers.numobs
_pdbx_vrpt_instance_mogul_bond_outliers.stdev
_pdbx_vrpt_instance_mogul_bond_outliers.Zscore
_pdbx_vrpt_instance_mogul_bond_outliers.mindiff
1  23  C4A  C3A  1.43  1.37     25  0.02  3.26  0.02  
2  23  C1A  C2A  1.41  1.36  10000  0.02  2.36  0.00  
3  23  C7A  C6A  1.41  1.36  10000  0.02  2.18  0.00  
4  23  C8A  C9A  1.41  1.36  10000  0.02  2.13  0.00  
#
loop_
_pdbx_vrpt_software.ordinal
_pdbx_vrpt_software.name
_pdbx_vrpt_software.version
_pdbx_vrpt_software.success_y_or_n
1  molprobity   4.02b-467                                                             Y  
2  mogul        "1.8.5 (274361), CSD as541be (2020)"                                  Y  
3  percentiles  "20191225.v01 (using entries in the PDB archive December 25th 2019)"  N  
##
