This entry is not up to date with the most recent version of PDB-REDO.
Please log in
to request an update.
| Crystal structures of the SARS-coronavirus main proteinase inactivated by benzotriazole compounds |
| This entry was created with PDB-REDO version 8.04. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 108.265 Å | b: 81.974 Å | c: 53.418 Å | α: 90.00° | β: 104.30° | γ: 90.00° |
| Resolution | 1.98 Å | Reflections | 30281 | Test set | 1528 (5.0%) | ||
| R | 0.1640 | R-free | 0.2110 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.98 Å | Reflections | 30281 | Test set | 1528 (5.0%) | ||
| Twin | false | Radiation damage | N/A | ||||
| PDB-REDO files | |||||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
|||||
| Links | |||||||
| PDBe | RCSB PDB | 3D bionotes | Proteopedia | ||||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.1789 | 0.1715 |
| R-free | 0.2147 | 0.2110 |
| Bond length RMS Z-score | 1.091 | 0.253 |
| Bond angle RMS Z-score | 0.930 | 0.503 |
| Model quality | ||
| Ramachandran plot normality | -0.606 64 | -0.736 61 |
| Rotamer normality | -1.366 70 | 0.153 94 |
| Coarse packing | N/A N/A | N/A N/A |
| Fine packing | N/A N/A | N/A N/A |
| Bump severity | 0.000 96 | 0.000 96 |
| Hydrogen bond satisfaction | N/A N/A | N/A N/A |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 6 |
| Side chains flipped | 0 |
| Waters removed | 33 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 2 |
| Residues fitting density worse | 0 |