| Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in the space group C2 |
| This entry was created with PDB-REDO version 8.12 using the deposited PDB model version 1.4 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 106.703 Å | b: 83.677 Å | c: 52.862 Å | α: 90.00° | β: 105.65° | γ: 90.00° |
| Resolution | 1.88 Å | Reflections | 34704 | Test set | 1730 (5.0%) | ||
| R | 0.1981 | R-free | 0.2422 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.87 Å | Reflections | 34704 | Test set | 1730 (5.0%) | ||
| Twin | false | Radiation damage | 14 | ||||
| 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 | 0.2664 | 0.1884 |
| R-free | 0.2914 | 0.2327 |
| Bond length RMS Z-score | 1.723 | 0.480 |
| Bond angle RMS Z-score | 1.324 | 0.712 |
| Model quality | ||
| Ramachandran plot normality | -2.418 24 | -1.815 35 |
| Rotamer normality | -3.035 32 | -1.457 62 |
| Coarse packing | -0.423 30 | -0.230 38 |
| Fine packing | -1.103 49 | -0.653 66 |
| Bump severity | 0.085 11 | 0.002 85 |
| Hydrogen bond satisfaction | 0.868 21 | 0.869 21 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 5 |
| Side chains flipped | 0 |
| Waters removed | 62 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 151 |
| Residues fitting density worse | 0 |