| Crystal structure of SARS coronavirus main protease complexed with Cm-FF-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: 107.750 Å | b: 82.880 Å | c: 53.500 Å | α: 90.00° | β: 104.63° | γ: 90.00° |
| Resolution | 1.99 Å | Reflections | 31388 | Test set | 1579 (5.0%) | ||
| R | 0.2172 | R-free | 0.2705 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.99 Å | Reflections | 31388 | Test set | 1579 (5.0%) | ||
| Twin | false | Radiation damage | 68 | ||||
| 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 | 0.2207 | 0.2061 |
| R-free | 0.2719 | 0.2531 |
| Bond length RMS Z-score | 1.285 | 0.292 |
| Bond angle RMS Z-score | 0.956 | 0.524 |
| Model quality | ||
| Ramachandran plot normality | -2.612 21 | -1.560 41 |
| Rotamer normality | -3.170 30 | -1.100 70 |
| Coarse packing | -0.229 38 | -0.086 45 |
| Fine packing | -1.011 53 | -0.586 68 |
| Bump severity | 0.006 68 | 0.002 85 |
| Hydrogen bond satisfaction | 0.866 20 | 0.875 25 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 12 |
| Side chains flipped | 0 |
| Waters removed | 19 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 3 |
| Residues fitting density worse | 0 |