| Complex structure of SARS-CoV 3C-like protease with JMF1600 |
| This entry was created with PDB-REDO version 8.10 using the deposited PDB model version 1.2 |
| 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 | Radiation damage | 46 | ||||
| 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 | 0.1848 | 0.1531 |
| R-free | 0.2184 | 0.1865 |
| Bond length RMS Z-score | 0.629 | 0.470 |
| Bond angle RMS Z-score | 0.988 | 0.646 |
| Model quality | ||
| Ramachandran plot normality | -1.725 37 | -0.518 69 |
| Rotamer normality | -1.004 72 | 0.064 90 |
| Coarse packing | 0.125 55 | 0.282 62 |
| Fine packing | -1.894 17 | -1.569 29 |
| Bump severity | 0.010 56 | 0.019 39 |
| Hydrogen bond satisfaction | 0.881 29 | 0.894 42 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 20 |
| Side chains flipped | 0 |
| Waters removed | 129 |
| Peptides flipped | 1 |
| Chiralities fixed | 2 |
| Residues fitting density better | 46 |
| Residues fitting density worse | 0 |