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| X-Ray Crystal Structure of the SARS Coronavirus Main Protease |
| This entry was created with PDB-REDO version 8.01 using the deposited PDB model version 1.8 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 52.244 Å | b: 98.287 Å | c: 67.822 Å | α: 90.00° | β: 102.86° | γ: 90.00° |
| Resolution | 1.86 Å | Reflections | 54757 | Test set | 2777 (5.1%) | ||
| R | 0.1940 | R-free | 0.2490 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.86 Å | Reflections | 54757 | Test set | 2777 (5.1%) | ||
| 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 | 0.1926 | 0.1772 |
| R-free | 0.2376 | 0.2112 |
| Bond length RMS Z-score | 0.752 | 0.455 |
| Bond angle RMS Z-score | 0.870 | 0.748 |
| Model quality | ||
| Ramachandran plot normality | -1.658 36 | -0.770 60 |
| Rotamer normality | -2.478 49 | -0.428 87 |
| Coarse packing | 0.234 73 | 0.269 75 |
| Fine packing | -1.422 35 | -1.163 46 |
| Bump severity | 0.014 49 | 0.011 56 |
| Hydrogen bond satisfaction | 0.897 46 | 0.896 45 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 11 |
| Side chains flipped | 2 |
| Waters removed | 48 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 17 |
| Residues fitting density worse | 0 |