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| Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) |
| This entry was created with PDB-REDO version 8.04 using the deposited PDB model version 1.3 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 52.769 Å | b: 97.150 Å | c: 67.676 Å | α: 90.00° | β: 103.08° | γ: 90.00° |
| Resolution | 1.90 Å | Reflections | 48584 | Test set | 4895 (10.1%) | ||
| R | 0.2110 | R-free | 0.2590 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.91 Å | Reflections | 48584 | Test set | 4895 (10.1%) | ||
| 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 | 0.2030 | 0.1784 |
| R-free | 0.2475 | 0.2153 |
| Bond length RMS Z-score | 1.255 | 0.517 |
| Bond angle RMS Z-score | 1.176 | 0.827 |
| Model quality | ||
| Ramachandran plot normality | -1.953 32 | -0.222 77 |
| Rotamer normality | -2.888 34 | -1.085 70 |
| Coarse packing | N/A N/A | N/A N/A |
| Fine packing | N/A N/A | N/A N/A |
| Bump severity | 0.000 95 | 0.000 95 |
| Hydrogen bond satisfaction | N/A N/A | N/A N/A |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 13 |
| Side chains flipped | 0 |
| Waters removed | 4 |
| Peptides flipped | 1 |
| Chiralities fixed | 0 |
| Residues fitting density better | 17 |
| Residues fitting density worse | 0 |