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| Crystal structure of SARS coronavirus main proteinase(3CLPRO) |
| This entry was created with PDB-REDO version 7.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 52.282 Å | b: 96.317 Å | c: 67.753 Å | α: 90.00° | β: 102.90° | γ: 90.00° |
| Resolution | 1.70 Å | Reflections | 68160 | Test set | 3460 (5.1%) | ||
| R | 0.1940 | R-free | 0.2210 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.70 Å | Reflections | 68160 | Test set | 3460 (5.1%) | 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 | 0.1885 | 0.1845 |
| R-free | 0.2139 | 0.2101 |
| Bond length RMS Z-score | 0.420 | 0.646 |
| Bond angle RMS Z-score | 0.767 | 0.831 |
| Model quality | ||
| Ramachandran plot normality | -0.648 55 | 0.019 76 |
| Rotamer normality | -1.850 44 | -1.128 61 |
| Coarse packing | -0.606 N/A | -0.542 N/A |
| Fine packing | -1.502 27 | -1.292 37 |
| Bump severity | 0.021 57 | 0.008 84 |
| Hydrogen bond satisfaction | 0.900 50 | 0.893 44 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 20 |
| Side chains flipped | 0 |
| Waters removed | 46 |
| Peptides flipped | 1 |
| Chiralities fixed | 0 |
| Residues fitting density better | 37 |
| Residues fitting density worse | 2 |