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| Crystal structure of the free enzyme of the SARS-CoV-2 (2019-nCoV) main protease |
| This entry was created with PDB-REDO version 7.34. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 114.983 Å | b: 53.763 Å | c: 44.774 Å | α: 90.00° | β: 101.24° | γ: 90.00° |
| Resolution | 1.75 Å | Reflections | 27172 | Test set | 1309 (4.8%) | ||
| R | 0.1710 | R-free | 0.2220 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.75 Å | Reflections | 27172 | Test set | 1309 (4.8%) | 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 | 0.1718 | 0.1651 |
| R-free | 0.2237 | 0.2066 |
| Bond length RMS Z-score | 0.719 | 0.603 |
| Bond angle RMS Z-score | 1.029 | 0.811 |
| Model quality | ||
| Ramachandran plot normality | -1.300 45 | -1.164 49 |
| Rotamer normality | -1.872 60 | -1.182 74 |
| Coarse packing | -0.509 36 | -0.525 35 |
| Fine packing | -1.636 26 | -1.526 30 |
| Bump severity | 0.008 64 | 0.010 58 |
| Hydrogen bond satisfaction | 0.905 57 | 0.913 68 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 9 |
| Side chains flipped | 0 |
| Waters removed | 23 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |