| Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester SG81 |
| 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: 108.010 Å | b: 83.140 Å | c: 53.480 Å | α: 90.00° | β: 104.63° | γ: 90.00° |
| Resolution | 1.99 Å | Reflections | 31260 | Test set | 1583 (5.1%) | ||
| R | 0.1923 | R-free | 0.2349 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.99 Å | Reflections | 31260 | Test set | 1583 (5.1%) | ||
| Twin | false | Radiation damage | 28 | ||||
| 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 | 0.1990 | 0.1762 |
| R-free | 0.2422 | 0.2244 |
| Bond length RMS Z-score | 1.141 | 0.543 |
| Bond angle RMS Z-score | 0.867 | 0.700 |
| Model quality | ||
| Ramachandran plot normality | -1.110 52 | -0.536 69 |
| Rotamer normality | -1.576 60 | -1.175 68 |
| Coarse packing | -0.369 32 | -0.246 37 |
| Fine packing | -0.761 62 | -0.794 61 |
| Bump severity | 0.003 81 | 0.012 51 |
| Hydrogen bond satisfaction | 0.886 34 | 0.882 30 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 12 |
| Side chains flipped | 0 |
| Waters removed | 15 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 20 |
| Residues fitting density worse | 0 |