| Crystal structure of SARS coronavirus main protease complexed with Ac-NSTSQ-H (soaking) |
| This entry was created with PDB-REDO version 8.13 using the deposited PDB model version 1.4 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 107.830 Å | b: 82.460 Å | c: 53.320 Å | α: 90.00° | β: 104.65° | γ: 90.00° |
| Resolution | 2.58 Å | Reflections | 13938 | Test set | 697 (5.0%) | ||
| R | 0.2154 | R-free | 0.2804 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.58 Å | Reflections | 13938 | Test set | 697 (5.0%) | ||
| Twin | false | Radiation damage | 27 | ||||
| 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 | 0.2272 | 0.1893 |
| R-free | 0.2864 | 0.2425 |
| Bond length RMS Z-score | 1.220 | 0.265 |
| Bond angle RMS Z-score | 0.950 | 0.496 |
| Model quality | ||
| Ramachandran plot normality | -4.646 6 | -3.230 15 |
| Rotamer normality | -5.937 5 | -1.877 53 |
| Coarse packing | -0.988 12 | -0.578 24 |
| Fine packing | -2.039 13 | -1.327 39 |
| Bump severity | 0.079 12 | 0.025 32 |
| Hydrogen bond satisfaction | 0.833 10 | 0.851 14 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 8 |
| Side chains flipped | 0 |
| Waters removed | 13 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 49 |
| Residues fitting density worse | 0 |