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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 8.13 using the deposited PDB model version 1.4 |
| From original header | |||||
|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 107.750Å b: 82.880Å c: 53.500Å | 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) |
|||
| Links | |||||
| PDBe | RCSB PDB | 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 built | 0 |
| Waters removed | 19 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 3 |
| Residues fitting density worse | 0 |