data_1CWZ

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  1CWZ
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   nmr
#
_pdbx_vrpt_summary.entry_id                    1CWZ
_pdbx_vrpt_summary.PDB_deposition_date         1999-08-27
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2022-02-16
_pdbx_vrpt_summary.report_creation_date        2022-02-08:20:55
_pdbx_vrpt_summary.attempted_validation_steps  mogul,molprobity,validation-pack,coreclust,chemicalshifts,percentiles,writepdf,writexml,writecif
_pdbx_vrpt_summary.ligands_for_buster_report   N
#
loop_
_pdbx_vrpt_entity.id
_pdbx_vrpt_entity.type
_pdbx_vrpt_entity.description
1  polymer      "HISTONE H3"  
2  non-polymer  "METHYLMALONIC ACID"  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  pdb    
2  nmr  x-ray  
#
loop_
_pdbx_vrpt_percentile_type.id
_pdbx_vrpt_percentile_type.type
1  all_atom_clashscore           
2  Ramachandran_outlier_percent  
3  rotamer_outliers_percent      
#
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   10.43  158937  ?     ?     
2  2  1   32.21   12864  ?     ?     
3  1  2    0.06  154571  ?     ?     
4  2  2    0.70   11451  ?     ?     
5  1  3  100.00  154315  ?     ?     
6  2  3  100.00   11428  ?     ?     
#
loop_
_pdbx_vrpt_percentile_entity_view.ordinal
_pdbx_vrpt_percentile_entity_view.conditions_id
_pdbx_vrpt_percentile_entity_view.type_id
_pdbx_vrpt_percentile_entity_view.label_asym_id
_pdbx_vrpt_percentile_entity_view.PDB_model_num
_pdbx_vrpt_percentile_entity_view.entity_id
_pdbx_vrpt_percentile_entity_view.auth_asym_id
_pdbx_vrpt_percentile_entity_view.rank
 1  3  2  A  1  1  A    0.03  
 2  4  2  A  1  1  A    0.03  
 3  5  3  A  1  1  A  100.00  
 4  6  3  A  1  1  A  100.00  
 5  3  2  A  2  1  A    0.03  
 6  4  2  A  2  1  A    0.03  
 7  5  3  A  2  1  A  100.00  
 8  6  3  A  2  1  A  100.00  
 9  3  2  A  3  1  A    0.03  
10  4  2  A  3  1  A    0.03  
11  5  3  A  3  1  A  100.00  
12  6  3  A  3  1  A  100.00  
13  3  2  A  4  1  A    0.03  
14  4  2  A  4  1  A    0.03  
15  5  3  A  4  1  A  100.00  
16  6  3  A  4  1  A  100.00  
17  3  2  A  5  1  A    0.03  
18  4  2  A  5  1  A    0.03  
19  5  3  A  5  1  A  100.00  
20  6  3  A  5  1  A  100.00  
21  3  2  A  6  1  A    0.00  
22  4  2  A  6  1  A    0.00  
23  5  3  A  6  1  A  100.00  
24  6  3  A  6  1  A  100.00  
25  3  2  A  7  1  A    0.03  
26  4  2  A  7  1  A    0.03  
27  5  3  A  7  1  A  100.00  
28  6  3  A  7  1  A  100.00  
#
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  0.86  1.24    16    17  
 2  1  2  B  A     ?     ?     ?     ?  
 3  2  1  A  A  0.84  1.27    16    17  
 4  2  2  B  A     ?     ?     ?     ?  
 5  3  1  A  A  0.84  1.31    16    17  
 6  3  2  B  A     ?     ?     ?     ?  
 7  4  1  A  A  0.74  1.28    16    17  
 8  4  2  B  A     ?     ?     ?     ?  
 9  5  1  A  A  1.07  1.24    16    17  
10  5  2  B  A     ?     ?     ?     ?  
11  6  1  A  A  1.04  1.27    16    17  
12  6  2  B  A     ?     ?     ?     ?  
13  7  1  A  A  0.94  1.31    16    17  
14  7  2  B  A     ?     ?     ?     ?  
#
_pdbx_vrpt_summary_geometry.ordinal                                    1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers              28.57
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers_full_length  28.57
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers_full_length       0.00
_pdbx_vrpt_summary_geometry.clashscore                                 20.95
_pdbx_vrpt_summary_geometry.clashscore_full_length                     20.99
_pdbx_vrpt_summary_geometry.num_H_reduce                               404
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                             112
_pdbx_vrpt_summary_geometry.bonds_RMSZ                                 1.27
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                            119
_pdbx_vrpt_summary_geometry.angles_RMSZ                                0.91
#
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_clashes
_pdbx_vrpt_model_instance.count_mogul_angle_outliers
 1  1  1  A  1  DAR  A   2  .  ?        ?     ?  
 2  1  1  A  2  DGL  A   3  .  ?        ?     ?  
 3  1  1  A  3  GLY  A   4  .  ?        ?     ?  
 4  1  1  A  4  DAR  A   5  .  ?        ?     ?  
 5  1  1  A  5  DIL  A   6  .  ?        ?     ?  
 6  1  1  A  6  GLY  A   7  .  ?        ?     ?  
 7  1  1  A  7  GLY  A   8  .  ?        2     ?  
 8  1  1  A  8  CYS  A   9  .  ?        4     ?  
 9  1  1  A  9  NH2  A  10  .  ?        2     ?  
10  1  2  B  .  DXX  A   1  .  ?        ?     1  
11  2  1  A  1  DAR  A   2  .  ?        ?     ?  
12  2  1  A  2  DGL  A   3  .  ?        ?     ?  
13  2  1  A  3  GLY  A   4  .  ?        ?     ?  
14  2  1  A  4  DAR  A   5  .  ?        ?     ?  
15  2  1  A  5  DIL  A   6  .  ?        ?     ?  
16  2  1  A  6  GLY  A   7  .  ?        ?     ?  
17  2  1  A  7  GLY  A   8  .  ?        1     ?  
18  2  1  A  8  CYS  A   9  .  ?        1     ?  
19  2  1  A  9  NH2  A  10  .  ?        ?     ?  
20  2  2  B  .  DXX  A   1  .  ?        ?     ?  
21  3  1  A  1  DAR  A   2  .  ?        ?     ?  
22  3  1  A  2  DGL  A   3  .  ?        ?     ?  
23  3  1  A  3  GLY  A   4  .  ?        ?     ?  
24  3  1  A  4  DAR  A   5  .  ?        ?     ?  
25  3  1  A  5  DIL  A   6  .  ?        ?     ?  
26  3  1  A  6  GLY  A   7  .  ?        ?     ?  
27  3  1  A  7  GLY  A   8  .  ?        ?     ?  
28  3  1  A  8  CYS  A   9  .  ?        ?     ?  
29  3  1  A  9  NH2  A  10  .  ?        ?     ?  
30  3  2  B  .  DXX  A   1  .  ?        ?     ?  
31  4  1  A  1  DAR  A   2  .  ?        ?     ?  
32  4  1  A  2  DGL  A   3  .  ?        ?     ?  
33  4  1  A  3  GLY  A   4  .  ?        ?     ?  
34  4  1  A  4  DAR  A   5  .  ?        ?     ?  
35  4  1  A  5  DIL  A   6  .  ?        ?     ?  
36  4  1  A  6  GLY  A   7  .  ?        ?     ?  
37  4  1  A  7  GLY  A   8  .  ?        2     ?  
38  4  1  A  8  CYS  A   9  .  ?        4     ?  
39  4  1  A  9  NH2  A  10  .  ?        2     ?  
40  4  2  B  .  DXX  A   1  .  ?        ?     1  
41  5  1  A  1  DAR  A   2  .  ?        ?     ?  
42  5  1  A  2  DGL  A   3  .  ?        ?     ?  
43  5  1  A  3  GLY  A   4  .  ?        ?     ?  
44  5  1  A  4  DAR  A   5  .  ?        ?     ?  
45  5  1  A  5  DIL  A   6  .  ?        ?     ?  
46  5  1  A  6  GLY  A   7  .  ?        ?     ?  
47  5  1  A  7  GLY  A   8  .  ?        3     ?  
48  5  1  A  8  CYS  A   9  .  ?        3     ?  
49  5  1  A  9  NH2  A  10  .  ?        ?     ?  
50  5  2  B  .  DXX  A   1  .  ?        ?     1  
51  6  1  A  1  DAR  A   2  .  ?        ?     ?  
52  6  1  A  2  DGL  A   3  .  ?        2     ?  
53  6  1  A  3  GLY  A   4  .  ?        ?     ?  
54  6  1  A  4  DAR  A   5  .  ?        ?     ?  
55  6  1  A  5  DIL  A   6  .  ?        ?     ?  
56  6  1  A  6  GLY  A   7  .  ?        ?     ?  
57  6  1  A  7  GLY  A   8  .  ?        1     ?  
58  6  1  A  8  CYS  A   9  .  ?        3     ?  
59  6  1  A  9  NH2  A  10  .  ?        ?     ?  
60  6  2  B  .  DXX  A   1  .  ?        ?     1  
61  7  1  A  1  DAR  A   2  .  ?        ?     ?  
62  7  1  A  2  DGL  A   3  .  ?        ?     ?  
63  7  1  A  3  GLY  A   4  .  ?        ?     ?  
64  7  1  A  4  DAR  A   5  .  ?        ?     ?  
65  7  1  A  5  DIL  A   6  .  ?        ?     ?  
66  7  1  A  6  GLY  A   7  .  ?        ?     ?  
67  7  1  A  7  GLY  A   8  .  ?        2     ?  
68  7  1  A  8  CYS  A   9  .  ?        4     ?  
69  7  1  A  9  NH2  A  10  .  ?        ?     ?  
70  7  2  B  .  DXX  A   1  .  ?        ?     ?  
#
loop_
_pdbx_vrpt_model_instance_geometry.ordinal
_pdbx_vrpt_model_instance_geometry.instance_id
_pdbx_vrpt_model_instance_geometry.rotamer_class
_pdbx_vrpt_model_instance_geometry.phi
_pdbx_vrpt_model_instance_geometry.psi
_pdbx_vrpt_model_instance_geometry.ramachandran_class
_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     ?     ?     ?     ?  ?           
 2   2  ?          ?       ?  ?         5     ?     ?     ?     ?  ?           
 3   3  ?       72.9    20.5  Favored   3     3  1.94     2  1.42  molprobity  
 4   4  ?          ?       ?  ?        12     ?     ?     ?     ?  ?           
 5   5  ?          ?       ?  ?        10     ?     ?     ?     ?  ?           
 6   6  ?      133.1    95.7  Allowed   3     4  1.21     5  0.52  molprobity  
 7   7  ?      175.5    96.6  Allowed   3     4  1.04     5  0.48  molprobity  
 8   8  t       88.4  -137.8  OUTLIER   5     5  0.81     5  1.09  molprobity  
 9  10  ?          ?       ?  ?         5     2  0.93     1  4.31  mogul       
10  11  ?          ?       ?  ?        12     ?     ?     ?     ?  ?           
11  12  ?          ?       ?  ?         5     ?     ?     ?     ?  ?           
12  13  ?       80.9    17.4  Favored   3     3  1.86     2  1.46  molprobity  
13  14  ?          ?       ?  ?        12     ?     ?     ?     ?  ?           
14  15  ?          ?       ?  ?        10     ?     ?     ?     ?  ?           
15  16  ?      -88.3   -73.8  Allowed   3     4  1.36     5  0.22  molprobity  
16  17  ?     -154.8  -103.6  Allowed   3     4  1.11     5  0.57  molprobity  
17  18  p      -16.8   124.3  OUTLIER   5     5  0.78     5  1.07  molprobity  
18  20  ?          ?       ?  ?         5     2  0.78     1  0.29  mogul       
19  21  ?          ?       ?  ?        13     ?     ?     ?     ?  ?           
20  22  ?          ?       ?  ?         5     ?     ?     ?     ?  ?           
21  23  ?       75.3    20.4  Favored   3     3  1.92     2  1.42  molprobity  
22  24  ?          ?       ?  ?        12     ?     ?     ?     ?  ?           
23  25  ?          ?       ?  ?        10     ?     ?     ?     ?  ?           
24  26  ?      -82.6   -84.5  Allowed   3     4  1.31     5  0.24  molprobity  
25  27  ?      -92.5    93.1  Allowed   3     4  1.19     5  0.44  molprobity  
26  28  m       81.0    62.7  OUTLIER   5     5  0.88     5  1.16  molprobity  
27  30  ?          ?       ?  ?         5     2  0.84     1  1.41  mogul       
28  31  ?          ?       ?  ?        12     ?     ?     ?     ?  ?           
29  32  ?          ?       ?  ?         5     ?     ?     ?     ?  ?           
30  33  ?       75.5    20.2  Favored   3     3  1.88     2  1.33  molprobity  
31  34  ?          ?       ?  ?        12     ?     ?     ?     ?  ?           
32  35  ?          ?       ?  ?        10     ?     ?     ?     ?  ?           
33  36  ?     -159.3  -106.3  Allowed   3     4  1.18     5  0.59  molprobity  
34  37  ?       83.0    99.6  Allowed   3     4  1.27     5  0.44  molprobity  
35  38  p      143.2  -118.8  OUTLIER   5     5  0.82     5  0.77  molprobity  
36  40  ?          ?       ?  ?         5     2  0.93     1  4.59  mogul       
37  41  ?          ?       ?  ?        12     ?     ?     ?     ?  ?           
38  42  ?          ?       ?  ?         5     ?     ?     ?     ?  ?           
39  43  ?       80.2    15.0  Favored   3     3  1.80     2  1.54  molprobity  
40  44  ?          ?       ?  ?        12     ?     ?     ?     ?  ?           
41  45  ?          ?       ?  ?        10     ?     ?     ?     ?  ?           
42  46  ?     -112.1    77.0  Allowed   3     4  1.27     5  0.53  molprobity  
43  47  ?      147.6   -86.7  Allowed   3     4  1.09     5  0.62  molprobity  
44  48  m      142.4    78.0  OUTLIER   5     5  0.83     5  1.52  molprobity  
45  50  ?          ?       ?  ?         5     2  0.91     1  4.19  mogul       
46  51  ?          ?       ?  ?        12     ?     ?     ?     ?  ?           
47  52  ?          ?       ?  ?         5     ?     ?     ?     ?  ?           
48  53  ?       73.0    20.4  Favored   3     3  1.69     2  1.83  molprobity  
49  54  ?          ?       ?  ?        12     ?     ?     ?     ?  ?           
50  55  ?          ?       ?  ?        10     ?     ?     ?     ?  ?           
51  56  ?      157.1    84.8  OUTLIER   3     4  1.17     5  0.70  molprobity  
52  57  ?       93.9   156.1  Favored   3     4  1.38     5  0.57  molprobity  
53  58  m      158.2    68.5  OUTLIER   4     5  0.90     5  1.25  molprobity  
54  60  ?          ?       ?  ?         5     2  0.88     1  3.77  mogul       
55  61  ?          ?       ?  ?        12     ?     ?     ?     ?  ?           
56  62  ?          ?       ?  ?         5     ?     ?     ?     ?  ?           
57  63  ?       95.1    -2.9  Favored   3     3  1.86     2  1.37  molprobity  
58  64  ?          ?       ?  ?        11     ?     ?     ?     ?  ?           
59  65  ?          ?       ?  ?        10     ?     ?     ?     ?  ?           
60  66  ?      107.4   -73.4  Allowed   3     4  1.31     5  0.53  molprobity  
61  67  ?     -100.1    82.4  Allowed   3     4  1.29     5  0.59  molprobity  
62  68  p      142.0    73.0  OUTLIER   4     5  0.82     5  1.28  molprobity  
63  70  ?          ?       ?  ?         5     2  0.82     1  1.48  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   7  O     1  0.51  2.05  
 2   7  O     2  0.47  2.62  
 3   8  SG    3  0.65  2.70  
 4   8  HG    4  0.62  1.93  
 5   8  HB3   1  0.51  2.05  
 6   8  CB    2  0.47  2.62  
 7   9  N     3  0.65  2.70  
 8   9  N     4  0.62  1.93  
 9  17  O     5  0.50  2.50  
10  18  C     5  0.50  2.50  
11  37  O     6  0.57  2.53  
12  37  O     7  0.55  2.01  
13  38  CB    6  0.57  2.53  
14  38  HB3   7  0.55  2.01  
15  38  SG    8  0.48  2.86  
16  38  HG    9  0.41  2.13  
17  39  N     8  0.48  2.86  
18  39  N     9  0.41  2.13  
19  47  O    10  1.15  2.03  
20  47  O    11  0.48  2.60  
21  47  C    12  0.46  2.90  
22  48  SG   10  1.15  2.03  
23  48  SG   12  0.46  2.90  
24  48  CB   11  0.48  2.60  
25  52  OE1  13  0.42  2.14  
26  52  O    14  0.42  2.78  
27  57  O    15  1.25  1.94  
28  58  SG   15  1.25  1.94  
29  58  SG   14  0.42  2.78  
30  58  HB2  13  0.42  2.14  
31  67  O    16  0.51  2.04  
32  67  O    17  0.49  2.59  
33  68  HB3  16  0.51  2.04  
34  68  CB   17  0.49  2.59  
35  68  O    18  0.43  2.77  
36  68  SG   18  0.43  2.77  
#
loop_
_pdbx_vrpt_instance_mogul_angle_outliers.ordinal
_pdbx_vrpt_instance_mogul_angle_outliers.instance_id
_pdbx_vrpt_instance_mogul_angle_outliers.atom_1
_pdbx_vrpt_instance_mogul_angle_outliers.atom_2
_pdbx_vrpt_instance_mogul_angle_outliers.atom_3
_pdbx_vrpt_instance_mogul_angle_outliers.obsval
_pdbx_vrpt_instance_mogul_angle_outliers.mean
_pdbx_vrpt_instance_mogul_angle_outliers.numobs
_pdbx_vrpt_instance_mogul_angle_outliers.stdev
_pdbx_vrpt_instance_mogul_angle_outliers.Zscore
_pdbx_vrpt_instance_mogul_angle_outliers.mindiff
1  10  CB  CA  C  115.26  110.83  34  1.03  4.31  1.85  
2  40  CB  CA  C  115.55  110.83  34  1.03  4.59  2.14  
3  50  CB  CA  C  115.14  110.83  34  1.03  4.19  1.73  
4  60  CB  CA  C  114.70  110.83  34  1.03  3.77  1.29  
#
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)"  Y  
##
