| 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 8.13 using the deposited PDB model version 1.2 |
| 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 | 0.1968 | R-free | 0.2452 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.99 Å | Reflections | 30966 | Test set | 1556 (5.0%) | ||
| Twin | false | Radiation damage | 27 | ||||
| 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 | 0.2075 | 0.1826 |
| R-free | 0.2516 | 0.2257 |
| Bond length RMS Z-score | 1.104 | 0.383 |
| Bond angle RMS Z-score | 0.887 | 0.611 |
| Model quality | ||
| Ramachandran plot normality | -1.053 54 | -0.943 57 |
| Rotamer normality | -1.546 60 | -0.378 84 |
| Coarse packing | -0.127 43 | -0.048 47 |
| Fine packing | -0.656 66 | -0.520 70 |
| Bump severity | 0.001 90 | 0.007 65 |
| Hydrogen bond satisfaction | 0.877 26 | 0.879 28 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 12 |
| Side chains flipped | 0 |
| Waters removed | 20 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 28 |
| Residues fitting density worse | 0 |