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| X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors |
| This entry was created with PDB-REDO version 8.01. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 107.098 Å | b: 83.240 Å | c: 53.696 Å | α: 90.00° | β: 104.41° | γ: 90.00° |
| Resolution | 1.90 Å | Reflections | 35963 | Test set | 1781 (5.0%) | ||
| R | 0.2550 | R-free | 0.3150 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.89 Å | Reflections | 35963 | Test set | 1781 (5.0%) | Twin | false |
| 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 | 0.2554 | 0.2065 |
| R-free | 0.3086 | 0.2403 |
| Bond length RMS Z-score | 0.702 | 0.382 |
| Bond angle RMS Z-score | 0.864 | 0.663 |
| Model quality | ||
| Ramachandran plot normality | -3.514 12 | -1.018 53 |
| Rotamer normality | -2.808 43 | -0.639 83 |
| Coarse packing | -0.218 50 | 0.013 63 |
| Fine packing | -1.585 28 | -0.869 58 |
| Bump severity | 0.053 18 | 0.006 70 |
| Hydrogen bond satisfaction | 0.860 17 | 0.874 24 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 6 |
| Side chains flipped | 0 |
| Waters removed | 38 |
| Peptides flipped | 1 |
| Chiralities fixed | 0 |
| Residues fitting density better | 69 |
| Residues fitting density worse | 0 |