| Crystal Structure Of SARS-CoV Mpro in Complex with an Inhibitor I2 |
| This entry was created with PDB-REDO version 8.13 using the deposited PDB model version 1.3 |
| 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 | Radiation damage | 73 | ||||
| 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 | 0.2142 | 0.1811 |
| R-free | 0.2896 | 0.2411 |
| Bond length RMS Z-score | 1.194 | 0.310 |
| Bond angle RMS Z-score | 1.110 | 0.528 |
| Model quality | ||
| Ramachandran plot normality | -4.952 5 | -2.491 23 |
| Rotamer normality | -4.370 15 | -2.323 44 |
| Coarse packing | 0.618 74 | 0.985 85 |
| Fine packing | -0.993 53 | -0.415 73 |
| Bump severity | 0.093 10 | 0.034 25 |
| Hydrogen bond satisfaction | 0.827 9 | 0.854 15 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 17 |
| Side chains flipped | 0 |
| Waters removed | 20 |
| Peptides flipped | 3 |
| Chiralities fixed | 0 |
| Residues fitting density better | 2 |
| Residues fitting density worse | 0 |