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| Crystal structure of SARS coronavirus main proteinase(3CLPRO) |
| This entry was created with PDB-REDO version 8.08 using the deposited PDB model version 1.4 |
| 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 | Radiation damage | 78 | ||||
| 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 | 0.1887 | 0.1828 |
| R-free | 0.2138 | 0.2051 |
| Bond length RMS Z-score | 0.713 | 0.498 |
| Bond angle RMS Z-score | 0.893 | 0.664 |
| Model quality | ||
| Ramachandran plot normality | -1.252 48 | -0.331 74 |
| Rotamer normality | -1.304 66 | 0.095 91 |
| Coarse packing | 0.079 52 | 0.175 57 |
| Fine packing | -1.503 32 | -1.324 39 |
| Bump severity | 0.021 36 | 0.006 68 |
| Hydrogen bond satisfaction | 0.899 49 | 0.890 38 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 17 |
| Side chains flipped | 0 |
| Waters removed | 38 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 8 |
| Residues fitting density worse | 0 |