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| Crystal Structure Of SARS-CoV Mpro in Complex with an Inhibitor I2 |
| This entry was created with PDB-REDO version 7.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 50.703 Å | b: 94.737 Å | c: 66.204 Å | α: 90.00° | β: 103.04° | γ: 90.00° |
| Resolution | 2.70 Å | Reflections | 15970 | Test set | 785 (4.9%) | ||
| R | 0.2090 | R-free | 0.2820 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.70 Å | Reflections | 15970 | Test set | 785 (4.9%) | 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 | 0.2137 | 0.1990 |
| R-free | 0.2872 | 0.2448 |
| Bond length RMS Z-score | 0.396 | 0.489 |
| Bond angle RMS Z-score | 0.736 | 0.751 |
| Model quality | ||
| Ramachandran plot normality | -4.454 4 | -2.073 21 |
| Rotamer normality | -5.036 4 | -3.470 16 |
| Coarse packing | -0.306 N/A | 0.134 N/A |
| Fine packing | -1.286 37 | -0.735 64 |
| Bump severity | 0.104 11 | 0.019 61 |
| Hydrogen bond satisfaction | 0.822 10 | 0.843 15 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 12 |
| Side chains flipped | 0 |
| Waters removed | 18 |
| Peptides flipped | 3 |
| Chiralities fixed | 2 |
| Residues fitting density better | 10 |
| Residues fitting density worse | 0 |