| Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester SG75 |
| This entry was created with PDB-REDO version 8.13 using the deposited PDB model version 1.2 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 107.980 Å | b: 82.300 Å | c: 53.230 Å | α: 90.00° | β: 104.38° | γ: 90.00° |
| Resolution | 1.69 Å | Reflections | 50479 | Test set | 2570 (5.1%) | ||
| R | 0.1849 | R-free | 0.2067 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.69 Å | Reflections | 50479 | Test set | 2570 (5.1%) | ||
| Twin | false | Radiation damage | 33 | ||||
| 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 | 0.1919 | 0.1659 |
| R-free | 0.2127 | 0.1958 |
| Bond length RMS Z-score | 0.856 | 0.829 |
| Bond angle RMS Z-score | 0.790 | 0.889 |
| Model quality | ||
| Ramachandran plot normality | -0.046 81 | -0.736 63 |
| Rotamer normality | -0.529 81 | 0.075 91 |
| Coarse packing | 0.109 54 | 0.044 51 |
| Fine packing | -0.534 70 | -0.407 74 |
| Bump severity | 0.006 68 | 0.020 37 |
| Hydrogen bond satisfaction | 0.872 23 | 0.875 25 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 12 |
| Side chains flipped | 0 |
| Waters removed | 34 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 40 |
| Residues fitting density worse | 0 |