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| Complex structure of SARS-CoV 3CL protease with TG-0204998 |
| This entry was created with PDB-REDO version 7.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 108.560 Å | b: 81.370 Å | c: 53.230 Å | α: 90.00° | β: 104.61° | γ: 90.00° |
| Resolution | 1.93 Å | Reflections | 30957 | Test set | 1527 (4.9%) | ||
| R | 0.2350 | R-free | 0.2640 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.93 Å | Reflections | 30957 | Test set | 1527 (4.9%) | Twin | false |
| 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 | 0.2341 | 0.1947 |
| R-free | 0.2654 | 0.2280 |
| Bond length RMS Z-score | 0.782 | 0.755 |
| Bond angle RMS Z-score | 0.935 | 0.866 |
| Model quality | ||
| Ramachandran plot normality | -2.132 21 | -0.756 52 |
| Rotamer normality | -3.760 12 | -1.732 46 |
| Coarse packing | -0.949 N/A | -0.752 N/A |
| Fine packing | -1.645 21 | -1.269 38 |
| Bump severity | 0.010 79 | 0.003 95 |
| Hydrogen bond satisfaction | 0.866 25 | 0.854 19 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 8 |
| Side chains flipped | 0 |
| Waters removed | 42 |
| Peptides flipped | 0 |
| Chiralities fixed | 1 |
| Residues fitting density better | 133 |
| Residues fitting density worse | 1 |