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| Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) |
| This entry was created with PDB-REDO version 8.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 52.769 Å | b: 97.150 Å | c: 67.676 Å | α: 90.00° | β: 103.08° | γ: 90.00° |
| Resolution | 1.90 Å | Reflections | 48584 | Test set | 4895 (10.1%) | ||
| R | 0.2110 | R-free | 0.2590 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.91 Å | Reflections | 48584 | Test set | 4895 (10.1%) | 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 | 0.2031 | 0.1789 |
| R-free | 0.2475 | 0.2163 |
| Bond length RMS Z-score | 0.544 | 0.612 |
| Bond angle RMS Z-score | 0.836 | 0.901 |
| Model quality | ||
| Ramachandran plot normality | -2.216 26 | -0.493 68 |
| Rotamer normality | -2.888 42 | -1.162 74 |
| Coarse packing | 0.170 70 | 0.256 74 |
| Fine packing | -1.517 31 | -0.989 53 |
| Bump severity | 0.068 14 | 0.091 11 |
| Hydrogen bond satisfaction | 0.889 37 | 0.894 43 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 13 |
| Side chains flipped | 0 |
| Waters removed | 4 |
| Peptides flipped | 1 |
| Chiralities fixed | 0 |
| Residues fitting density better | 15 |
| Residues fitting density worse | 0 |