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| Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide inhibitor. |
| This entry was created with PDB-REDO version 8.08 using the deposited PDB model version 1.2 |
| From original header | |||||
|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 106.733Å b: 82.668Å c: 53.117Å | α: 90.00° β: 106.03° γ: 90.00° | ||
| Resolution | 1.96 Å | Reflections | 31306 | Test set | 1588 (5.1%) |
| R | 0.1889 | R-free | 0.2357 | ||
| According to PDB-REDO | |||||
| Resolution | 1.96 Å | Reflections | 31306 | Test set | 1588 (5.1%) |
| Twin | false | Radiation damage | 53 | ||
| PDB-REDO files | |||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
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| Links | |||||
| PDBe | RCSB PDB | Proteopedia | |||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.1883 | 0.1842 |
| R-free | 0.2321 | 0.2287 |
| Bond length RMS Z-score | 0.829 | 0.609 |
| Bond angle RMS Z-score | 0.758 | 0.736 |
| Model quality | ||
| Ramachandran plot normality | -1.378 45 | -1.295 47 |
| Rotamer normality | -1.657 58 | -1.520 61 |
| Coarse packing | -0.217 39 | -0.132 43 |
| Fine packing | -1.898 17 | -1.690 24 |
| Bump severity | 0.010 56 | 0.028 29 |
| Hydrogen bond satisfaction | 0.869 21 | 0.883 31 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 7 |
| Side chains built | 0 |
| Waters removed | 75 |
| Peptides flipped | 1 |
| Chiralities fixed | 0 |
| Residues fitting density better | 3 |
| Residues fitting density worse | 0 |