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| Crystal structure of SARS-CoV main protease with authentic N and C-termini in complex with a Michael acceptor N3 |
| This entry was created with PDB-REDO version 7.33. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 108.566 Å | b: 81.210 Å | c: 53.287 Å | α: 90.00° | β: 104.48° | γ: 90.00° |
| Resolution | 1.95 Å | Reflections | 29967 | Test set | 2938 (9.8%) | ||
| R | 0.2020 | R-free | 0.2210 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.95 Å | Reflections | 29967 | Test set | 2938 (9.8%) | Twin | false |
| 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 | 0.1946 | 0.1645 |
| R-free | 0.2099 | 0.2030 |
| Bond length RMS Z-score | 0.582 | 0.401 |
| Bond angle RMS Z-score | 0.849 | 0.669 |
| Model quality | ||
| Ramachandran plot normality | -1.901 31 | -0.832 58 |
| Rotamer normality | -1.446 69 | -0.427 87 |
| Coarse packing | -0.515 35 | -0.533 35 |
| Fine packing | -1.026 52 | -0.987 54 |
| Bump severity | 0.009 61 | 0.001 92 |
| Hydrogen bond satisfaction | 0.898 48 | 0.882 30 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 11 |
| Side chains flipped | 0 |
| Waters removed | 53 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 34 |
| Residues fitting density worse | 0 |