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| Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester inhibitor SG83 |
| This entry was created with PDB-REDO version 7.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 107.310 Å | b: 82.860 Å | c: 53.330 Å | α: 90.00° | β: 104.69° | γ: 90.00° |
| Resolution | 1.99 Å | Reflections | 30966 | Test set | 1556 (5.0%) | ||
| R | 0.1970 | R-free | 0.2450 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.99 Å | Reflections | 30966 | Test set | 1556 (5.0%) | ||
| Twin | false | Radiation damage | N/A | ||||
| 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 | 0.2060 | 0.1823 |
| R-free | 0.2506 | 0.2220 |
| Bond length RMS Z-score | 0.633 | 0.663 |
| Bond angle RMS Z-score | 0.735 | 0.818 |
| Model quality | ||
| Ramachandran plot normality | -0.474 61 | -0.311 66 |
| Rotamer normality | -2.177 37 | -1.130 61 |
| Coarse packing | -0.735 N/A | -0.685 N/A |
| Fine packing | -1.514 26 | -1.349 34 |
| Bump severity | 0.001 98 | 0.004 93 |
| Hydrogen bond satisfaction | 0.887 38 | 0.890 41 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 13 |
| Side chains flipped | 0 |
| Waters removed | 19 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 27 |
| Residues fitting density worse | 0 |