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| Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) At pH8.0 |
| This entry was created with PDB-REDO version 8.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 49.485 Å | b: 97.426 Å | c: 67.535 Å | α: 90.00° | β: 101.70° | γ: 90.00° |
| Resolution | 2.20 Å | Reflections | 29475 | Test set | 1469 (5.0%) | ||
| R | 0.2260 | R-free | 0.2530 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.21 Å | Reflections | 29475 | Test set | 1469 (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 | 0.2211 | 0.2096 |
| R-free | 0.2497 | 0.2394 |
| Bond length RMS Z-score | 0.869 | 0.483 |
| Bond angle RMS Z-score | 1.094 | 0.784 |
| Model quality | ||
| Ramachandran plot normality | -3.370 13 | -1.294 45 |
| Rotamer normality | -3.943 26 | -2.299 52 |
| Coarse packing | -0.223 50 | 0.160 70 |
| Fine packing | -1.458 33 | -1.011 53 |
| Bump severity | 0.119 9 | 0.068 14 |
| Hydrogen bond satisfaction | 0.850 13 | 0.877 26 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 16 |
| Side chains flipped | 0 |
| Waters removed | 5 |
| Peptides flipped | 3 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |