| The structural basis of aldo-keto reductase 1C3 inhibition by 17alpha-picolyl and 17(E)-picolinylidene androstane derivatives |
| This entry was created with PDB-REDO version 8.17 using the deposited PDB model version 1.0 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 | a: 41.170 Å | b: 53.520 Å | c: 75.620 Å | α: 77.71° | β: 85.61° | γ: 76.06° |
| Resolution | 1.70 Å | Reflections | 55988 | Test set | 1120 (2.0%) | ||
| R | 0.1862 | R-free | 0.2212 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.70 Å | Reflections | 55988 | Test set | 1120 (2.0%) | ||
| Twin | false | Radiation damage | 42 | ||||
| PDB-REDO files | |||||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
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| Links | |||||||
| PDBe | RCSB PDB | 3D bionotes | Proteopedia | ||||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.2050 | 0.1798 |
| R-free | 0.2351 | 0.2201 |
| Bond length RMS Z-score | 1.431 | 0.331 |
| Bond angle RMS Z-score | 1.176 | 0.582 |
| Model quality | ||
| Ramachandran plot normality | -0.270 76 | -0.254 76 |
| Rotamer normality | -1.671 58 | -1.539 60 |
| Coarse packing | 0.738 78 | 0.708 77 |
| Fine packing | 0.782 93 | 0.800 94 |
| MolProbity Clashscore | 2.180 85 | 1.710 90 |
| Hydrogen bond satisfaction | 0.880 29 | 0.885 33 |
| WHAT_CHECK | Report | No Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | N/A |
| Side chains built | 0 |
| Waters removed | N/A |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 20 |
| Residues fitting density worse | 0 |