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| Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) At pH7.6 |
| This entry was created with PDB-REDO version 8.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 49.294 Å | b: 97.033 Å | c: 67.781 Å | α: 90.00° | β: 101.92° | γ: 90.00° |
| Resolution | 2.40 Å | Reflections | 22558 | Test set | 1080 (4.8%) | ||
| R | 0.2290 | R-free | 0.2450 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.40 Å | Reflections | 22558 | Test set | 1080 (4.8%) | 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 | 0.2277 | 0.2018 |
| R-free | 0.2421 | 0.2425 |
| Bond length RMS Z-score | 0.508 | 0.503 |
| Bond angle RMS Z-score | 0.748 | 0.793 |
| Model quality | ||
| Ramachandran plot normality | -3.730 11 | -1.531 39 |
| Rotamer normality | -3.885 27 | -2.225 54 |
| Coarse packing | -0.332 45 | 0.011 62 |
| Fine packing | -1.691 24 | -1.067 50 |
| Bump severity | 0.061 16 | 0.026 33 |
| Hydrogen bond satisfaction | 0.867 20 | 0.871 22 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 16 |
| Side chains flipped | 0 |
| Waters removed | 1 |
| Peptides flipped | 1 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |