data_5O94

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  5O94
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    5O94
_pdbx_vrpt_summary.PDB_deposition_date         2017-06-15
_pdbx_vrpt_summary.PDB_revision_number         3
_pdbx_vrpt_summary.PDB_revision_date           2024-01-17
_pdbx_vrpt_summary.report_creation_date        2024-01-07:01:04
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml,writecif,writepdf
_pdbx_vrpt_summary.ligands_for_buster_report   Y
#
loop_
_pdbx_vrpt_entity.id
_pdbx_vrpt_entity.type
_pdbx_vrpt_entity.description
1  polymer      "Metal binding GB1"  
2  non-polymer  "ZINC ION"  
3  non-polymer  (4S)-2-METHYL-2,4-PENTANEDIOL  
4  non-polymer  "SODIUM ION"  
5  non-polymer  "SULFATE ION"  
6  non-polymer  1,2-ETHANEDIOL  
7  non-polymer  GLYCEROL  
8  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
D  4  
E  5  
F  5  
G  5  
H  6  
I  6  
J  6  
K  7  
L  7  
M  8  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  x-ray  
2  1.9  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      
4  RSRZ_outliers_percent         
5  R_value_R_free                
#
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   86.57  141614     ?     ?  
 2  2  1   86.30    6847  1.90  1.90  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    6760  1.90  1.90  
 5  1  3  100.00  138945     ?     ?  
 6  2  3  100.00    6760  1.90  1.90  
 7  1  4  100.00  127900     ?     ?  
 8  2  4  100.00    6082  1.90  1.90  
 9  1  5   36.52  130704     ?     ?  
10  2  5   22.39    6207  1.90  1.90  
#
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  100.00  
2  4  2  A  1  1  A  100.00  
3  5  3  A  1  1  A  100.00  
4  6  3  A  1  1  A  100.00  
5  7  4  A  1  1  A  100.00  
6  8  4  A  1  1  A  100.00  
#
_pdbx_vrpt_summary_entity_geometry.ordinal          1
_pdbx_vrpt_summary_entity_geometry.PDB_model_num    1
_pdbx_vrpt_summary_entity_geometry.entity_id        1
_pdbx_vrpt_summary_entity_geometry.label_asym_id    A
_pdbx_vrpt_summary_entity_geometry.auth_asym_id     A
_pdbx_vrpt_summary_entity_geometry.angles_RMSZ      0.62
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.83
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   459
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  619
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       0.00
_pdbx_vrpt_summary_geometry.clashscore                     2.06
_pdbx_vrpt_summary_geometry.num_H_reduce                   473
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 459
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.83
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                619
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.62
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 400.000
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            62.726
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         35.500
_pdbx_vrpt_summary_diffraction.I_over_sigma              1.90(1.90A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        11343
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.155
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.337
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.487
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.317
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.957
_pdbx_vrpt_summary_diffraction.twin_fraction             -h,-k,l:0.065
_pdbx_vrpt_summary_diffraction.DCC_R                     0.22
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.25
_pdbx_vrpt_summary_diffraction.EDS_R                     0.22
_pdbx_vrpt_summary_diffraction.EDS_res_high              1.90
_pdbx_vrpt_summary_diffraction.EDS_res_low               46.92
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[34.360,34.360,38.193,-0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.108
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 8.39% of the height of the origin peak. No significant pseudotranslation is detected."
_pdbx_vrpt_summary_diffraction.B_factor_type             FULL
_pdbx_vrpt_summary_diffraction.acentric_outliers         1
_pdbx_vrpt_summary_diffraction.centric_outliers          2
_pdbx_vrpt_summary_diffraction.data_completeness         99.92
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      521
_pdbx_vrpt_summary_diffraction.percent_free_reflections  4.59
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     0.00
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       1.90
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        46.92
_pdbx_vrpt_summary_diffraction.PDB_R                     0.21
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.23
#
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_symm_clashes
_pdbx_vrpt_model_instance.count_mogul_torsion_outliers
_pdbx_vrpt_model_instance.ligand_of_interest
  1  1  1  A   1  MET  A    6  .  ?        ?     ?     ?  ?     
  2  1  1  A   2  GLN  A    7  .  ?        ?     ?     ?  ?     
  3  1  1  A   3  PHE  A    8  .  ?        ?     ?     ?  ?     
  4  1  1  A   4  LYS  A    9  .  ?        ?     ?     ?  ?     
  5  1  1  A   5  LEU  A   10  .  ?        ?     ?     ?  ?     
  6  1  1  A   6  ILE  A   11  .  ?        ?     ?     ?  ?     
  7  1  1  A   7  LEU  A   12  .  ?        ?     ?     ?  ?     
  8  1  1  A   8  ASN  A   13  .  ?        ?     ?     ?  ?     
  9  1  1  A   9  GLY  A   14  .  ?        ?     ?     ?  ?     
 10  1  1  A  10  LYS  A   15  .  ?        ?     ?     ?  ?     
 11  1  1  A  11  THR  A   16  .  ?        ?     ?     ?  ?     
 12  1  1  A  12  LEU  A   17  .  ?        ?     ?     ?  ?     
 13  1  1  A  13  LYS  A   18  .  ?        ?     ?     ?  ?     
 14  1  1  A  14  GLY  A   19  .  ?        ?     ?     ?  ?     
 15  1  1  A  15  VAL  A   20  .  ?        ?     ?     ?  ?     
 16  1  1  A  16  ILE  A   21  .  ?        ?     ?     ?  ?     
 17  1  1  A  17  THR  A   22  .  ?        ?     ?     ?  ?     
 18  1  1  A  18  ILE  A   23  .  ?        ?     ?     ?  ?     
 19  1  1  A  19  GLU  A   24  .  ?        ?     ?     ?  ?     
 20  1  1  A  20  ALA  A   25  .  ?        ?     ?     ?  ?     
 21  1  1  A  21  VAL  A   26  .  ?        ?     ?     ?  ?     
 22  1  1  A  22  ASP  A   27  .  ?        ?     ?     ?  ?     
 23  1  1  A  23  HIS  A   28  .  ?        ?     ?     ?  ?     
 24  1  1  A  24  ALA  A   29  .  ?        ?     ?     ?  ?     
 25  1  1  A  25  GLU  A   30  .  ?        ?     ?     ?  ?     
 26  1  1  A  26  ALA  A   31  .  ?        ?     ?     ?  ?     
 27  1  1  A  27  GLU  A   32  .  ?        ?     ?     ?  ?     
 28  1  1  A  28  LYS  A   33  .  ?        ?     ?     ?  ?     
 29  1  1  A  29  PHE  A   34  .  ?        ?     ?     ?  ?     
 30  1  1  A  30  PHE  A   35  .  ?        ?     ?     ?  ?     
 31  1  1  A  31  LYS  A   36  .  ?        ?     ?     ?  ?     
 32  1  1  A  32  GLN  A   37  .  ?        ?     ?     ?  ?     
 33  1  1  A  33  TYR  A   38  .  ?        ?     2     ?  ?     
 34  1  1  A  34  ALA  A   39  .  ?        ?     ?     ?  ?     
 35  1  1  A  35  ASN  A   40  .  ?        ?     ?     ?  ?     
 36  1  1  A  36  ASP  A   41  .  ?        ?     ?     ?  ?     
 37  1  1  A  37  ASN  A   42  .  ?        ?     ?     ?  ?     
 38  1  1  A  38  GLY  A   43  .  ?        ?     ?     ?  ?     
 39  1  1  A  39  VAL  A   44  .  ?        ?     ?     ?  ?     
 40  1  1  A  40  ASP  A   45  .  ?        ?     ?     ?  ?     
 41  1  1  A  41  GLY  A   46  .  ?        ?     ?     ?  ?     
 42  1  1  A  42  GLU  A   47  .  ?        ?     ?     ?  ?     
 43  1  1  A  43  TRP  A   48  .  ?        ?     ?     ?  ?     
 44  1  1  A  44  THR  A   49  .  ?        ?     ?     ?  ?     
 45  1  1  A  45  TYR  A   50  .  ?        ?     ?     ?  ?     
 46  1  1  A  46  ASP  A   51  .  ?        ?     ?     ?  ?     
 47  1  1  A  47  GLU  A   52  .  ?        ?     ?     ?  ?     
 48  1  1  A  48  ALA  A   53  .  ?        ?     ?     ?  ?     
 49  1  1  A  49  THR  A   54  .  ?        ?     ?     ?  ?     
 50  1  1  A  50  HIS  A   55  .  ?        ?     ?     ?  ?     
 51  1  1  A  51  THR  A   56  .  ?        ?     ?     ?  ?     
 52  1  1  A  52  PHE  A   57  .  ?        ?     ?     ?  ?     
 53  1  1  A  53  THR  A   58  .  ?        ?     ?     ?  ?     
 54  1  1  A  54  VAL  A   59  .  ?        ?     ?     ?  ?     
 55  1  1  A  55  THR  A   60  .  ?        ?     ?     ?  ?     
 56  1  1  A  56  GLU  A   61  .  ?        ?     ?     ?  ?     
 57  1  2  B   .  ZN   A  101  .  ?        ?     ?     ?  Y     
 58  1  3  C   .  MPD  A  102  .  ?        ?     ?     2  ?     
 59  1  4  D   .  NA   A  103  .  ?        ?     ?     ?  ?     
 60  1  5  E   .  SO4  A  104  .  ?        ?     ?     ?  ?     
 61  1  5  F   .  SO4  A  105  .  ?        ?     ?     ?  ?     
 62  1  5  G   .  SO4  A  106  .  ?        ?     ?     ?  ?     
 63  1  6  H   .  EDO  A  107  .  ?        ?     ?     1  ?     
 64  1  6  I   .  EDO  A  108  .  ?        ?     ?     1  ?     
 65  1  6  J   .  EDO  A  109  .  ?        ?     ?     1  ?     
 66  1  7  K   .  GOL  A  110  .  ?        1     ?     1  ?     
 67  1  7  L   .  GOL  A  111  .  ?        1     ?     2  ?     
 68  1  8  M   .  HOH  A  201  .  ?        1     ?     ?  ?     
 69  1  8  M   .  HOH  A  202  .  ?        ?     ?     ?  ?     
 70  1  8  M   .  HOH  A  203  .  ?        ?     ?     ?  ?     
 71  1  8  M   .  HOH  A  204  .  ?        ?     ?     ?  ?     
 72  1  8  M   .  HOH  A  205  .  ?        1     ?     ?  ?     
 73  1  8  M   .  HOH  A  206  .  ?        ?     ?     ?  ?     
 74  1  8  M   .  HOH  A  207  .  ?        ?     ?     ?  ?     
 75  1  8  M   .  HOH  A  208  .  ?        ?     ?     ?  ?     
 76  1  8  M   .  HOH  A  209  .  ?        ?     ?     ?  ?     
 77  1  8  M   .  HOH  A  210  .  ?        ?     ?     ?  ?     
 78  1  8  M   .  HOH  A  211  .  ?        ?     ?     ?  ?     
 79  1  8  M   .  HOH  A  212  .  ?        ?     ?     ?  ?     
 80  1  8  M   .  HOH  A  213  .  ?        ?     ?     ?  ?     
 81  1  8  M   .  HOH  A  214  .  ?        ?     ?     ?  ?     
 82  1  8  M   .  HOH  A  215  .  ?        ?     ?     ?  ?     
 83  1  8  M   .  HOH  A  216  .  ?        ?     ?     ?  ?     
 84  1  8  M   .  HOH  A  217  .  ?        ?     ?     ?  ?     
 85  1  8  M   .  HOH  A  218  .  ?        ?     ?     ?  ?     
 86  1  8  M   .  HOH  A  219  .  ?        ?     ?     ?  ?     
 87  1  8  M   .  HOH  A  220  .  ?        ?     ?     ?  ?     
 88  1  8  M   .  HOH  A  221  .  ?        ?     ?     ?  ?     
 89  1  8  M   .  HOH  A  222  .  ?        ?     ?     ?  ?     
 90  1  8  M   .  HOH  A  223  .  ?        ?     ?     ?  ?     
 91  1  8  M   .  HOH  A  224  .  ?        ?     ?     ?  ?     
 92  1  8  M   .  HOH  A  225  .  ?        ?     ?     ?  ?     
 93  1  8  M   .  HOH  A  226  .  ?        ?     ?     ?  ?     
 94  1  8  M   .  HOH  A  227  .  ?        ?     ?     ?  ?     
 95  1  8  M   .  HOH  A  228  .  ?        ?     ?     ?  ?     
 96  1  8  M   .  HOH  A  229  .  ?        ?     ?     ?  ?     
 97  1  8  M   .  HOH  A  230  .  ?        ?     ?     ?  ?     
 98  1  8  M   .  HOH  A  231  .  ?        ?     ?     ?  ?     
 99  1  8  M   .  HOH  A  232  .  ?        ?     ?     ?  ?     
100  1  8  M   .  HOH  A  233  .  ?        ?     ?     ?  ?     
#
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.OWAB
_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
_pdbx_vrpt_model_instance_geometry.average_occupancy
  1    1  mtm         ?      ?  ?           8   42.860     8  0.86    10  0.40  molprobity  1.000  
  2    2  mm-40   -92.2  139.3  Favored     8   51.590     9  0.88    12  0.51  molprobity  1.000  
  3    3  m-85   -132.5  153.5  Favored     9   36.830    12  0.82    16  0.45  molprobity  1.000  
  4    4  ttmt   -126.1  140.0  Favored    13   42.200     9  0.52    11  0.78  molprobity  1.000  
  5    5  tp     -117.0  123.5  Favored    11   35.170     8  0.33    11  0.48  molprobity  1.000  
  6    6  mt      -97.2  120.4  Favored    11   35.360     8  0.83    11  0.59  molprobity  1.000  
  7    7  mt     -103.5  114.1  Favored    11   42.310     8  0.60    11  0.42  molprobity  1.000  
  8    8  t30    -114.3   77.0  Allowed     6   45.210     8  0.56    11  0.82  molprobity  1.000  
  9    9  ?       -88.7  169.7  Favored     3   41.670     4  0.92     5  0.54  molprobity  1.000  
 10   10  mttt    -63.2  -50.4  Favored    13   47.780     9  0.79    11  0.44  molprobity  1.000  
 11   11  p      -119.4    4.5  Favored     7   54.110     7  0.89    10  1.00  molprobity  1.000  
 12   12  tt     -125.2  120.2  Favored    11   56.560     8  0.62    11  0.58  molprobity  1.000  
 13   13  mptp?  -109.5  146.4  Favored    13   56.550     9  0.95    11  0.72  molprobity  1.000  
 14   14  ?      -162.6  159.0  Favored     3   40.320     4  1.48     5  1.01  molprobity  1.000  
 15   15  t      -132.9  124.2  Favored     9   39.710     7  0.59    10  0.66  molprobity  1.000  
 16   16  pt     -123.8  136.6  Favored    11   43.580     8  1.21    11  0.76  molprobity  1.000  
 17   17  p      -120.0  136.2  Favored     7   41.630     7  0.65    10  0.71  molprobity  1.000  
 18   18  pt     -121.1  157.5  Favored    11   39.160     8  0.87    11  0.84  molprobity  1.000  
 19   19  tp10    -99.5  124.3  Favored     6   54.800     9  0.57    12  0.56  molprobity  1.000  
 20   20  ?      -135.7  143.4  Favored     5   43.950     5  0.73     7  0.47  molprobity  1.000  
 21   21  m       -74.5  -26.9  Favored     9   50.190     7  0.59    10  0.35  molprobity  1.000  
 22   22  p30    -152.5  173.2  Favored     4   46.930     8  0.73    11  1.07  molprobity  1.000  
 23   23  m80     -66.4  -34.9  Favored     7   40.000    11  0.62    15  0.33  molprobity  1.000  
 24   24  ?       -66.0  -44.6  Favored     5   48.260     5  0.71     7  0.11  molprobity  1.000  
 25   25  mm-40   -62.2  -38.2  Favored     6   57.790     9  0.68    12  0.43  molprobity  1.000  
 26   26  ?       -64.3  -49.7  Favored     5   45.000     5  0.72     7  0.45  molprobity  1.000  
 27   27  tp10    -49.8  -54.4  Favored     6   67.720     9  0.58    12  0.56  molprobity  1.000  
 28   28  ttmt    -56.4  -49.2  Favored    13   70.140     9  0.38    11  0.31  molprobity  1.000  
 29   29  t80     -59.6  -47.3  Favored     9   47.620    12  0.85    16  0.38  molprobity  1.000  
 30   30  m-85    -70.3  -28.5  Favored     9   44.520    12  0.76    16  0.59  molprobity  1.000  
 31   31  mtmt    -55.8  -55.6  Favored    13   72.740     9  0.67    11  0.42  molprobity  1.000  
 32   32  tp60    -64.1  -39.3  Favored     8   65.550     9  0.71    12  0.43  molprobity  1.000  
 33   33  t80     -59.9  -36.5  Favored     9   50.560    13  0.92    18  0.64  molprobity  1.000  
 34   34  ?       -67.1  -53.6  Favored     5   58.990     5  0.62     7  0.37  molprobity  1.000  
 35   35  t30     -53.0  -48.1  Favored     6   73.170     8  0.75    11  0.32  molprobity  1.000  
 36   36  m-20    -66.2  -31.4  Favored     4   54.480     8  0.51    11  0.92  molprobity  1.000  
 37   37  m-80   -104.7    7.9  Favored     6   45.130     8  1.00    11  0.42  molprobity  1.000  
 38   38  ?        57.9   44.4  Favored     3   54.440     4  1.01     5  0.24  molprobity  1.000  
 39   39  t       -86.5  122.1  Favored     9   53.700     7  0.81    10  0.77  molprobity  1.000  
 40   40  t0     -125.7  101.0  Favored     4   50.320     8  0.76    11  0.99  molprobity  1.000  
 41   41  ?      -155.1  178.3  Favored     3   39.890     4  1.10     5  0.58  molprobity  1.000  
 42   42  pt-20   -91.5  136.6  Favored     6   42.850     9  0.74    12  0.63  molprobity  1.000  
 43   43  m95    -110.7  142.2  Favored    10   41.160    16  1.05    23  0.47  molprobity  1.000  
 44   44  p      -126.7  161.9  Favored     7   41.450     7  0.80    10  0.77  molprobity  1.000  
 45   45  t80    -138.9  130.1  Favored     9   39.680    13  1.20    18  0.62  molprobity  1.000  
 46   46  t0     -115.2  105.4  Favored     4   44.120     8  1.05    11  0.95  molprobity  1.000  
 47   47  tp10    -59.1  -36.9  Favored     6   41.940     9  1.10    12  0.54  molprobity  1.000  
 48   48  ?       -57.4  -40.0  Favored     5   42.100     5  0.53     7  0.28  molprobity  1.000  
 49   49  p      -109.9    2.8  Favored     7   39.380     7  0.80    10  0.67  molprobity  1.000  
 50   50  m170     58.2   41.1  Favored     7   35.610    11  0.54    15  0.35  molprobity  1.000  
 51   51  m      -120.4  118.2  Favored     7   34.570     7  0.93    10  0.62  molprobity  1.000  
 52   52  m-85    -90.6  143.8  Favored     9   36.010    12  0.70    16  0.51  molprobity  1.000  
 53   53  p      -124.2  146.7  Favored     7   38.040     7  0.95    10  0.79  molprobity  1.000  
 54   54  p      -129.2  127.2  Favored     9   35.740     7  0.57    10  0.58  molprobity  1.000  
 55   55  m      -123.2  114.9  Favored     7   38.500     7  0.51    10  0.53  molprobity  1.000  
 56   56  mt-10       ?      ?  ?           6   42.320     9  1.74     9  1.07  molprobity  1.000  
 57   57  ?           ?      ?  ?           ?   38.470     ?     ?     ?     ?  ?           1.000  
 58   58  ?           ?      ?  ?          14   83.100     7  0.29     9  0.22  mogul       1.000  
 59   59  ?           ?      ?  ?           ?   61.610     ?     ?     ?     ?  ?           1.000  
 60   60  ?           ?      ?  ?           ?  100.150     4  0.33     6  0.19  mogul       1.000  
 61   61  ?           ?      ?  ?           ?  119.790     4  0.37     6  0.05  mogul       1.000  
 62   62  ?           ?      ?  ?           ?  137.520     4  0.36     6  0.14  mogul       1.000  
 63   63  ?           ?      ?  ?           6   76.130     3  0.45     2  0.37  mogul       1.000  
 64   64  ?           ?      ?  ?           6   73.420     3  0.48     2  0.27  mogul       1.000  
 65   65  ?           ?      ?  ?           6   85.660     3  0.43     2  0.34  mogul       1.000  
 66   66  ?           ?      ?  ?           8   65.820     5  1.02     5  0.30  mogul       1.000  
 67   67  ?           ?      ?  ?           8   87.740     5  0.39     5  0.27  mogul       1.000  
 68   68  ?           ?      ?  ?           ?   68.100     ?     ?     ?     ?  ?           1.000  
 69   69  ?           ?      ?  ?           ?   52.900     ?     ?     ?     ?  ?           1.000  
 70   70  ?           ?      ?  ?           ?   54.900     ?     ?     ?     ?  ?           1.000  
 71   71  ?           ?      ?  ?           ?   61.230     ?     ?     ?     ?  ?           1.000  
 72   72  ?           ?      ?  ?           ?   60.960     ?     ?     ?     ?  ?           1.000  
 73   73  ?           ?      ?  ?           ?   59.570     ?     ?     ?     ?  ?           1.000  
 74   74  ?           ?      ?  ?           ?   58.280     ?     ?     ?     ?  ?           1.000  
 75   75  ?           ?      ?  ?           ?   38.220     ?     ?     ?     ?  ?           1.000  
 76   76  ?           ?      ?  ?           ?   40.870     ?     ?     ?     ?  ?           1.000  
 77   77  ?           ?      ?  ?           ?   64.310     ?     ?     ?     ?  ?           1.000  
 78   78  ?           ?      ?  ?           ?   43.610     ?     ?     ?     ?  ?           1.000  
 79   79  ?           ?      ?  ?           ?   47.210     ?     ?     ?     ?  ?           1.000  
 80   80  ?           ?      ?  ?           ?   59.730     ?     ?     ?     ?  ?           1.000  
 81   81  ?           ?      ?  ?           ?   57.790     ?     ?     ?     ?  ?           1.000  
 82   82  ?           ?      ?  ?           ?   67.000     ?     ?     ?     ?  ?           1.000  
 83   83  ?           ?      ?  ?           ?   45.690     ?     ?     ?     ?  ?           1.000  
 84   84  ?           ?      ?  ?           ?   64.320     ?     ?     ?     ?  ?           1.000  
 85   85  ?           ?      ?  ?           ?   50.780     ?     ?     ?     ?  ?           1.000  
 86   86  ?           ?      ?  ?           ?   66.840     ?     ?     ?     ?  ?           1.000  
 87   87  ?           ?      ?  ?           ?   72.930     ?     ?     ?     ?  ?           1.000  
 88   88  ?           ?      ?  ?           ?   59.000     ?     ?     ?     ?  ?           1.000  
 89   89  ?           ?      ?  ?           ?   51.750     ?     ?     ?     ?  ?           1.000  
 90   90  ?           ?      ?  ?           ?   71.850     ?     ?     ?     ?  ?           1.000  
 91   91  ?           ?      ?  ?           ?   74.500     ?     ?     ?     ?  ?           1.000  
 92   92  ?           ?      ?  ?           ?   46.370     ?     ?     ?     ?  ?           1.000  
 93   93  ?           ?      ?  ?           ?   65.220     ?     ?     ?     ?  ?           1.000  
 94   94  ?           ?      ?  ?           ?   82.360     ?     ?     ?     ?  ?           1.000  
 95   95  ?           ?      ?  ?           ?   68.130     ?     ?     ?     ?  ?           1.000  
 96   96  ?           ?      ?  ?           ?   76.690     ?     ?     ?     ?  ?           1.000  
 97   97  ?           ?      ?  ?           ?   68.590     ?     ?     ?     ?  ?           1.000  
 98   98  ?           ?      ?  ?           ?   64.850     ?     ?     ?     ?  ?           1.000  
 99   99  ?           ?      ?  ?           ?   74.330     ?     ?     ?     ?  ?           1.000  
100  100  ?           ?      ?  ?           ?   67.180     ?     ?     ?     ?  ?           1.000  
#
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  66  C3  1  0.51  2.58  
2  67  O3  2  0.49  2.20  
3  68  O   2  0.49  2.20  
4  72  O   1  0.51  2.58  
#
loop_
_pdbx_vrpt_instance_symm_clashes.ordinal
_pdbx_vrpt_instance_symm_clashes.instance_id
_pdbx_vrpt_instance_symm_clashes.label_atom_id
_pdbx_vrpt_instance_symm_clashes.scid
_pdbx_vrpt_instance_symm_clashes.symop
_pdbx_vrpt_instance_symm_clashes.clashmag
_pdbx_vrpt_instance_symm_clashes.dist
1  33  OH  0  1_555  0.12  2.08  
2  33  OH  0  5_555  0.12  2.08  
#
loop_
_pdbx_vrpt_instance_mogul_torsion_outliers.ordinal
_pdbx_vrpt_instance_mogul_torsion_outliers.instance_id
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_1
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_2
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_3
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_4
_pdbx_vrpt_instance_mogul_torsion_outliers.obsval
_pdbx_vrpt_instance_mogul_torsion_outliers.mean
_pdbx_vrpt_instance_mogul_torsion_outliers.numobs
_pdbx_vrpt_instance_mogul_torsion_outliers.stdev
_pdbx_vrpt_instance_mogul_torsion_outliers.mindiff
_pdbx_vrpt_instance_mogul_torsion_outliers.local_density
1  58  C2  C3  C4  O4   -25.53  49.76   41  35.31  1.87  4.88  
2  58  C2  C3  C4  C5    96.74  62.37   44  20.45  9.79  2.27  
3  63  O1  C1  C2  O2   139.46  59.03  213  25.55  4.74  1.88  
4  64  O1  C1  C2  O2    -8.78  98.98  213  55.88  0.50  0.94  
5  65  O1  C1  C2  O2    28.08  80.20  213  55.15  3.39  3.76  
6  66  O1  C1  C2  O2    37.46  45.82  230  42.70  0.71  3.91  
7  67  O1  C1  C2  O2    86.94  35.73  230  24.86  3.25  3.91  
8  67  O1  C1  C2  C3  -152.49  53.97  133  36.52  7.55  3.76  
#
loop_
_pdbx_vrpt_model_instance_density.ordinal
_pdbx_vrpt_model_instance_density.instance_id
_pdbx_vrpt_model_instance_density.natoms_eds
_pdbx_vrpt_model_instance_density.RSRCC
_pdbx_vrpt_model_instance_density.RSR
_pdbx_vrpt_model_instance_density.RSRZ
  1    1   8  0.982  0.088  -0.410  
  2    2   9  0.927  0.149   0.318  
  3    3  11  0.970  0.098  -0.165  
  4    4   9  0.968  0.112  -0.496  
  5    5   8  0.984  0.090  -0.497  
  6    6   8  0.984  0.091  -0.479  
  7    7   8  0.981  0.103  -0.206  
  8    8   8  0.944  0.114  -0.012  
  9    9   4  0.969  0.074  -0.502  
 10   10   9  0.954  0.067  -1.151  
 11   11   7  0.964  0.096  -0.186  
 12   12   8  0.913  0.104  -0.183  
 13   13   9  0.945  0.117  -0.424  
 14   14   4  0.982  0.066  -0.645  
 15   15   7  0.969  0.090  -0.404  
 16   16   8  0.962  0.138   0.594  
 17   17   7  0.975  0.109   0.068  
 18   18   8  0.944  0.107  -0.114  
 19   19   9  0.900  0.141  -0.004  
 20   20   5  0.954  0.081  -0.428  
 21   21   7  0.969  0.142   0.751  
 22   22   8  0.978  0.077  -0.668  
 23   23  10  0.984  0.095  -0.258  
 24   24   5  0.981  0.072  -0.611  
 25   25   9  0.938  0.123  -0.258  
 26   26   5  0.978  0.091  -0.224  
 27   27   9  0.936  0.136  -0.075  
 28   28   9  0.949  0.180   0.493  
 29   29  11  0.955  0.098  -0.165  
 30   30  11  0.958  0.103  -0.049  
 31   31   9  0.938  0.198   0.755  
 32   32   9  0.938  0.118  -0.163  
 33   33  12  0.959  0.095  -0.181  
 34   34   5  0.942  0.084  -0.367  
 35   35   8  0.941  0.140   0.419  
 36   36   8  0.950  0.079  -0.636  
 37   37   8  0.979  0.086  -0.475  
 38   38   4  0.960  0.053  -0.877  
 39   39   7  0.971  0.116   0.173  
 40   40   8  0.960  0.074  -0.716  
 41   41   4  0.985  0.091  -0.198  
 42   42   9  0.941  0.087  -0.767  
 43   43  14  0.982  0.100   0.008  
 44   44   7  0.960  0.101  -0.088  
 45   45  12  0.957  0.082  -0.479  
 46   46   8  0.975  0.100  -0.301  
 47   47   9  0.983  0.094  -0.668  
 48   48   5  0.961  0.114   0.244  
 49   49   7  0.963  0.084  -0.421  
 50   50  10  0.973  0.089  -0.363  
 51   51   7  0.986  0.095  -0.205  
 52   52  11  0.987  0.091  -0.327  
 53   53   7  0.913  0.107   0.029  
 54   54   7  0.982  0.075  -0.738  
 55   55   7  0.977  0.110   0.088  
 56   56  10  0.948  0.079  -0.880  
 57   57   1  0.995  0.159       ?  
 58   58   8  0.927  0.197       ?  
 59   59   1  0.916  0.112       ?  
 60   60   5  0.914  0.124       ?  
 61   61   5  0.853  0.278       ?  
 62   62   5  0.756  0.434       ?  
 63   63   4  0.832  0.148       ?  
 64   64   4  0.856  0.137       ?  
 65   65   4  0.853  0.236       ?  
 66   66   6  0.686  0.273       ?  
 67   67   6  0.525  0.177       ?  
 68   68   1  0.890  0.499       ?  
 69   69   1  0.887  0.351       ?  
 70   70   1  0.851  0.189       ?  
 71   71   1  0.923  0.215       ?  
 72   72   1  0.650  0.252       ?  
 73   73   1  0.708  0.109       ?  
 74   74   1  0.706  0.110       ?  
 75   75   1  0.966  0.201       ?  
 76   76   1  0.979  0.140       ?  
 77   77   1  0.757  0.079       ?  
 78   78   1  0.942  0.133       ?  
 79   79   1  0.951  0.191       ?  
 80   80   1  0.720  0.142       ?  
 81   81   1  0.699  0.154       ?  
 82   82   1  0.786  0.642       ?  
 83   83   1  0.901  0.111       ?  
 84   84   1  0.838  0.143       ?  
 85   85   1  0.668  0.173       ?  
 86   86   1  0.850  0.264       ?  
 87   87   1  0.802  0.120       ?  
 88   88   1  0.799  0.153       ?  
 89   89   1  0.821  0.154       ?  
 90   90   1  0.843  0.166       ?  
 91   91   1  0.235  0.227       ?  
 92   92   1  0.758  0.087       ?  
 93   93   1  0.666  0.201       ?  
 94   94   1  0.436  0.247       ?  
 95   95   1  0.300  0.221       ?  
 96   96   1  0.743  0.137       ?  
 97   97   1  0.651  0.119       ?  
 98   98   1  0.602  0.124       ?  
 99   99   1  0.914  0.175       ?  
100  100   1  0.593  0.116       ?  
#
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        "1.8.4, CSD as541be (2020)"                                           Y  
3  eds          2.36                                                                  Y  
4  dcc          '"2.27  (2023-04-10)"'                                                Y  
5  xtriage      1.13                                                                  Y  
6  percentiles  "20191225.v01 (using entries in the PDB archive December 25th 2019)"  Y  
##
