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| complex structure of SARS-CoV 3C-like protease with JMF1586 |
| This entry was created with PDB-REDO version 7.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 51.920 Å | b: 96.000 Å | c: 67.590 Å | α: 90.00° | β: 103.62° | γ: 90.00° |
| Resolution | 2.10 Å | Reflections | 34358 | Test set | 1725 (5.0%) | ||
| R | 0.1960 | R-free | 0.2590 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.09 Å | Reflections | 34358 | Test set | 1725 (5.0%) | 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 | 0.1963 | 0.1744 |
| R-free | 0.2530 | 0.2275 |
| Bond length RMS Z-score | 0.493 | 0.598 |
| Bond angle RMS Z-score | 0.771 | 0.793 |
| Model quality | ||
| Ramachandran plot normality | -2.138 21 | -0.299 67 |
| Rotamer normality | -3.071 21 | -2.120 38 |
| Coarse packing | -0.720 N/A | -0.499 N/A |
| Fine packing | -1.623 22 | -1.161 43 |
| Bump severity | 0.050 28 | 0.040 34 |
| Hydrogen bond satisfaction | 0.876 31 | 0.894 44 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 19 |
| Side chains flipped | 0 |
| Waters removed | 72 |
| Peptides flipped | 1 |
| Chiralities fixed | 1 |
| Residues fitting density better | 43 |
| Residues fitting density worse | 0 |