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| Crystal structure of SARS coronavirus main protease complexed with Cm-FF-H (soaking) |
| This entry was created with PDB-REDO version 7.00 using the deposited PDB model |
| 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 | 0.2170 | R-free | 0.2700 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.99 Å | Reflections | 31388 | Test set | 1579 (5.0%) | ||
| Twin | false | Radiation damage | N/A | ||||
| 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 | 0.2199 | 0.1990 |
| R-free | 0.2714 | 0.2482 |
| Bond length RMS Z-score | 0.808 | 0.735 |
| Bond angle RMS Z-score | 0.821 | 0.852 |
| Model quality | ||
| Ramachandran plot normality | -1.938 23 | -1.172 39 |
| Rotamer normality | -3.901 11 | -2.009 40 |
| Coarse packing | -0.936 N/A | -0.747 N/A |
| Fine packing | -1.663 20 | -1.290 37 |
| Bump severity | 0.006 88 | 0.003 95 |
| Hydrogen bond satisfaction | 0.869 26 | 0.879 32 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 11 |
| Side chains flipped | 0 |
| Waters removed | 12 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 29 |
| Residues fitting density worse | 0 |