| Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in space group P212121 |
| This entry was created with PDB-REDO version 8.12 using the deposited PDB model version 1.4 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 21 21 21 | a: 65.353 Å | b: 67.478 Å | c: 167.322 Å | α: 90.00° | β: 90.00° | γ: 90.00° |
| Resolution | 2.30 Å | Reflections | 33250 | Test set | 1684 (5.1%) | ||
| R | 0.1747 | R-free | 0.2489 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.30 Å | Reflections | 33250 | Test set | 1684 (5.1%) | ||
| Twin | false | Radiation damage | 33 | ||||
| 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 | 0.2422 | 0.1824 |
| R-free | 0.3005 | 0.2349 |
| Bond length RMS Z-score | 1.459 | 0.611 |
| Bond angle RMS Z-score | 1.129 | 0.762 |
| Model quality | ||
| Ramachandran plot normality | -2.720 20 | -1.272 48 |
| Rotamer normality | -4.055 18 | -2.031 50 |
| Coarse packing | 0.081 53 | 0.157 56 |
| Fine packing | -1.077 50 | -0.714 64 |
| Bump severity | 0.033 25 | 0.015 45 |
| Hydrogen bond satisfaction | 0.863 18 | 0.869 21 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 16 |
| Side chains flipped | 0 |
| Waters removed | 46 |
| Peptides flipped | 2 |
| Chiralities fixed | 0 |
| Residues fitting density better | 70 |
| Residues fitting density worse | 0 |