data_1K5E

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  1K5E
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   nmr
#
_pdbx_vrpt_summary.entry_id                    1K5E
_pdbx_vrpt_summary.PDB_deposition_date         2001-10-10
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2022-02-23
_pdbx_vrpt_summary.report_creation_date        2022-08-20:12:45
_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  "5'-D(*CP*GP*GP*AP*CP*(ABR)P*AP*GP*AP*AP*G)-3'"  
2  polymer  "5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3'"  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
#
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  2.26  1.16  233  356  
2  1  2  B  B  2.07  1.17  240  368  
#
_pdbx_vrpt_summary_geometry.ordinal                 1
_pdbx_vrpt_summary_geometry.clashscore_full_length  47.69
_pdbx_vrpt_summary_geometry.num_H_reduce            259
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ          473
_pdbx_vrpt_summary_geometry.bonds_RMSZ              1.17
_pdbx_vrpt_summary_geometry.num_angles_RMSZ         724
_pdbx_vrpt_summary_geometry.angles_RMSZ             2.17
#
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
_pdbx_vrpt_model_instance.count_mogul_angle_outliers
_pdbx_vrpt_model_instance.count_mogul_torsion_outliers
 1  1  1  A   1  DC   A   1  .  ?        ?     ?     2     ?     ?     ?  
 2  1  1  A   2  DG   A   2  .  ?        ?     3     1     ?     ?     ?  
 3  1  1  A   3  DG   A   3  .  ?        ?     3     2     ?     ?     ?  
 4  1  1  A   4  DA   A   4  .  ?        ?     2     2     ?     ?     ?  
 5  1  1  A   5  DC   A   5  .  ?        ?     ?     1     ?     ?     ?  
 6  1  1  A   6  ABR  A   6  .  ?        ?     ?     9     2     1     2  
 7  1  1  A   7  DA   A   7  .  ?        ?     2     7     ?     ?     ?  
 8  1  1  A   8  DG   A   8  .  ?        ?     3     8     ?     ?     ?  
 9  1  1  A   9  DA   A   9  .  ?        ?     2     9     ?     ?     ?  
10  1  1  A  10  DA   A  10  .  ?        ?     2     3     ?     ?     ?  
11  1  1  A  11  DG   A  11  .  ?        ?     3     2     ?     ?     ?  
12  1  2  B   1  DC   B  12  .  ?        ?     ?     3     ?     ?     ?  
13  1  2  B   2  DT   B  13  .  ?        1     1     3     ?     ?     ?  
14  1  2  B   3  DT   B  14  .  ?        1     2     ?     ?     ?     ?  
15  1  2  B   4  DC   B  15  .  ?        ?     ?     2     ?     ?     ?  
16  1  2  B   5  DT   B  16  .  ?        ?     2     6     ?     ?     ?  
17  1  2  B   6  DT   B  17  .  ?        ?     2     2     ?     ?     ?  
18  1  2  B   7  DG   B  18  .  ?        ?     3     3     ?     ?     ?  
19  1  2  B   8  DT   B  19  .  ?        ?     2     1     ?     ?     ?  
20  1  2  B   9  DC   B  20  .  ?        ?     ?     1     ?     ?     ?  
21  1  2  B  10  DC   B  21  .  ?        ?     ?     1     ?     ?     ?  
22  1  2  B  11  DG   B  22  .  ?        ?     3     ?     ?     ?     ?  
#
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  1.02  28  1.54  molprobity  
 2   2  11  25  1.14  39  2.35  molprobity  
 3   3  11  25  1.19  39  2.40  molprobity  
 4   4  11  24  1.11  37  2.26  molprobity  
 5   5  11  20  1.04  28  1.73  molprobity  
 6   6  19  27  0.98  28  1.18  mogul       
 7   7  11  24  1.30  37  2.28  molprobity  
 8   8  11  25  1.27  39  2.40  molprobity  
 9   9  11  24  1.07  37  2.28  molprobity  
10  10  11  24  1.18  37  2.44  molprobity  
11  11  12  24  1.20  35  2.47  molprobity  
12  12  12  18  0.91  28  1.83  molprobity  
13  13  12  22  1.39  34  2.11  molprobity  
14  14  12  22  1.36  34  2.17  molprobity  
15  15  11  21  0.83  32  1.72  molprobity  
16  16  12  22  1.37  34  2.19  molprobity  
17  17  12  22  1.33  34  2.06  molprobity  
18  18  11  25  1.12  39  2.34  molprobity  
19  19  12  22  1.38  34  2.10  molprobity  
20  20  11  21  0.90  32  1.78  molprobity  
21  21  11  21  0.86  32  1.69  molprobity  
22  22  12  24  1.17  35  2.47  molprobity  
#
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   1  "HO5'"   1  0.42  1.58  
 2   1  H6       1  0.42  1.58  
 3   2  "H2''"   2  0.54  2.02  
 4   3  "H2''"   3  0.55  2.01  
 5   3  "O5'"    2  0.54  2.02  
 6   4  "O5'"    3  0.55  2.01  
 7   4  "H2''"   4  0.51  2.05  
 8   5  "O5'"    4  0.51  2.05  
 9   6  HA       5  1.09  1.48  
10   6  CA       6  0.95  2.15  
11   6  "H2''"   7  0.80  1.76  
12   6  OA       8  0.79  2.16  
13   6  OA       9  0.57  2.23  
14   6  C2      10  0.58  2.86  
15   6  "C2'"   11  0.53  2.52  
16   6  HB1     12  0.43  2.28  
17   6  N7      12  0.43  2.28  
18   7  OP2      7  0.80  1.76  
19   7  OP2     11  0.53  2.52  
20   7  OP2     13  0.53  1.86  
21   7  OP2     14  0.52  2.62  
22   7  N6       8  0.79  2.16  
23   7  H8      13  0.53  1.86  
24   7  C8      14  0.52  2.62  
25   8  C6      15  0.61  2.88  
26   8  C6      16  0.43  2.86  
27   8  C6      17  0.43  3.07  
28   8  "H2''"  18  0.60  1.96  
29   8  C4      19  0.57  2.93  
30   8  C4      20  0.56  2.73  
31   8  C5      21  0.46  2.83  
32   8  C2      22  0.45  3.04  
33   9  "H2''"  23  0.64  1.91  
34   9  C6      15  0.61  2.88  
35   9  "O5'"   18  0.60  1.96  
36   9  C8      19  0.57  2.93  
37   9  N7      20  0.56  2.73  
38   9  N7      21  0.46  2.83  
39   9  C4      22  0.45  3.04  
40   9  N6      16  0.43  2.86  
41   9  C5      17  0.43  3.07  
42  10  "O5'"   23  0.64  1.91  
43  10  "H2''"  24  0.56  2.00  
44  10  "H1'"   25  0.43  1.91  
45  11  "O5'"   24  0.56  2.00  
46  11  "H5'"   25  0.43  1.91  
47  12  "H2''"  26  0.50  2.37  
48  12  "H2''"  27  0.44  1.89  
49  12  "H2'"   28  0.41  2.50  
50  13  "C5'"   26  0.50  2.37  
51  13  "H5'"   27  0.44  1.89  
52  13  C6      28  0.41  2.50  
53  15  "H2''"  29  0.95  1.60  
54  15  "C2'"   30  0.46  2.49  
55  16  O4       5  1.09  1.48  
56  16  O4       6  0.95  2.15  
57  16  O4       9  0.57  2.23  
58  16  "O5'"   29  0.95  1.60  
59  16  "O5'"   30  0.46  2.49  
60  16  "H2''"  31  0.52  2.04  
61  17  "H2''"  32  0.55  2.02  
62  17  "O5'"   31  0.52  2.04  
63  18  C2      10  0.58  2.86  
64  18  "O5'"   32  0.55  2.02  
65  18  "H2''"  33  0.42  2.14  
66  19  OP2     33  0.42  2.14  
67  20  "H2''"  34  0.65  1.89  
68  21  "O5'"   34  0.65  1.89  
#
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  1.526  1.496  0.006  5.01  
2  14  C5  C7  1.526  1.496  0.006  5.04  
#
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  101.725  104.300  0.500  -5.15  
 2   2  C8  N9  C4  103.976  106.400  0.400  -6.06  
 3   2  N7  C8  N9  117.583  113.100  0.500   8.97  
 4   3  C5  N7  C8  101.668  104.300  0.500  -5.26  
 5   3  C8  N9  C4  103.894  106.400  0.400  -6.27  
 6   3  N7  C8  N9  117.658  113.100  0.500   9.12  
 7   4  C8  N9  C4  103.703  105.800  0.400  -5.24  
 8   4  N7  C8  N9  117.627  113.800  0.500   7.65  
 9   7  C8  N9  C4  103.667  105.800  0.400  -5.33  
10   7  N7  C8  N9  117.647  113.800  0.500   7.69  
11   8  C5  N7  C8  101.601  104.300  0.500  -5.40  
12   8  C8  N9  C4  103.865  106.400  0.400  -6.34  
13   8  N7  C8  N9  117.783  113.100  0.500   9.37  
14   9  C8  N9  C4  103.725  105.800  0.400  -5.19  
15   9  N7  C8  N9  117.456  113.800  0.500   7.31  
16  10  C8  N9  C4  103.712  105.800  0.400  -5.22  
17  10  N7  C8  N9  117.652  113.800  0.500   7.70  
18  11  C5  N7  C8  101.678  104.300  0.500  -5.24  
19  11  C8  N9  C4  103.878  106.400  0.400  -6.30  
20  11  N7  C8  N9  117.675  113.100  0.500   9.15  
21  13  C6  C5  C7  119.432  122.900  0.600  -5.78  
22  14  C4  C5  C6  121.020  118.000  0.600   5.03  
23  14  C6  C5  C7  119.388  122.900  0.600  -5.85  
24  16  C4  C5  C6  121.013  118.000  0.600   5.02  
25  16  C6  C5  C7  119.587  122.900  0.600  -5.52  
26  17  C4  C5  C6  121.054  118.000  0.600   5.09  
27  17  C6  C5  C7  119.602  122.900  0.600  -5.50  
28  18  C5  N7  C8  101.766  104.300  0.500  -5.07  
29  18  C8  N9  C4  103.798  106.400  0.400  -6.51  
30  18  N7  C8  N9  117.588  113.100  0.500   8.98  
31  19  C4  C5  C6  121.018  118.000  0.600   5.03  
32  19  C6  C5  C7  119.491  122.900  0.600  -5.68  
33  22  C5  N7  C8  101.739  104.300  0.500  -5.12  
34  22  C8  N9  C4  103.786  106.400  0.400  -6.54  
35  22  N7  C8  N9  117.630  113.100  0.500   9.06  
#
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  6  C6  N1  1.37  1.34  113  0.01   2.55  0.00  
2  6  C8  N7  1.30  1.34   73  0.02  -2.36  0.01  
#
_pdbx_vrpt_instance_mogul_angle_outliers.ordinal      1
_pdbx_vrpt_instance_mogul_angle_outliers.instance_id  6
_pdbx_vrpt_instance_mogul_angle_outliers.atom_1       C2
_pdbx_vrpt_instance_mogul_angle_outliers.atom_2       N1
_pdbx_vrpt_instance_mogul_angle_outliers.atom_3       C6
_pdbx_vrpt_instance_mogul_angle_outliers.obsval       120.65
_pdbx_vrpt_instance_mogul_angle_outliers.mean         116.59
_pdbx_vrpt_instance_mogul_angle_outliers.numobs       84
_pdbx_vrpt_instance_mogul_angle_outliers.stdev        0.86
_pdbx_vrpt_instance_mogul_angle_outliers.Zscore       4.74
_pdbx_vrpt_instance_mogul_angle_outliers.mindiff      1.28
#
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  6  N1  C6  N6  CB  -179.16  171.22  363  14.27  28.43  0.00  
2  6  C5  C6  N6  CB     0.46  171.70  229  16.54  28.37  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  
##
