| Crystal structure of SARS coronavirus 3CL protease inhibitor complex |
| This entry was created with PDB-REDO version 8.12 using the deposited PDB model version 1.4 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 109.029 Å | b: 81.160 Å | c: 53.289 Å | α: 90.00° | β: 104.73° | γ: 90.00° |
| Resolution | 1.93 Å | Reflections | 32132 | Test set | 1562 (4.9%) | ||
| R | 0.2053 | R-free | 0.2488 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.93 Å | Reflections | 32132 | Test set | 1562 (4.9%) | ||
| Twin | false | Radiation damage | 24 | ||||
| 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 | 0.2164 | 0.1725 |
| R-free | 0.2546 | 0.2219 |
| Bond length RMS Z-score | 1.074 | 0.593 |
| Bond angle RMS Z-score | 1.082 | 0.763 |
| Model quality | ||
| Ramachandran plot normality | -2.306 26 | -0.978 56 |
| Rotamer normality | -2.101 49 | -0.878 75 |
| Coarse packing | -0.358 33 | -0.148 42 |
| Fine packing | -1.090 49 | -0.655 66 |
| Bump severity | 0.008 62 | 0.004 76 |
| Hydrogen bond satisfaction | 0.866 20 | 0.867 20 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 10 |
| Side chains flipped | 0 |
| Waters removed | 44 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 111 |
| Residues fitting density worse | 0 |