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| Complex structure of SARS-CoV 3C-like protease with JMF1600 |
| This entry was created with PDB-REDO version 7.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 52.100 Å | b: 95.770 Å | c: 67.740 Å | α: 90.00° | β: 103.24° | γ: 90.00° |
| Resolution | 1.85 Å | Reflections | 50290 | Test set | 2516 (5.0%) | ||
| R | 0.1870 | R-free | 0.2240 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.80 Å | Reflections | 50290 | Test set | 2516 (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 | 0.1847 | 0.1548 |
| R-free | 0.2182 | 0.1841 |
| Bond length RMS Z-score | 0.269 | 0.582 |
| Bond angle RMS Z-score | 0.639 | 0.786 |
| Model quality | ||
| Ramachandran plot normality | -1.109 41 | -0.192 70 |
| Rotamer normality | -1.644 48 | -1.027 63 |
| Coarse packing | -0.585 N/A | -0.445 N/A |
| Fine packing | -1.891 14 | -1.501 27 |
| Bump severity | 0.010 79 | 0.012 75 |
| Hydrogen bond satisfaction | 0.879 32 | 0.898 48 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 18 |
| Side chains flipped | 0 |
| Waters removed | 118 |
| Peptides flipped | 1 |
| Chiralities fixed | 6 |
| Residues fitting density better | 172 |
| Residues fitting density worse | 1 |