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| Crystal Structure Of SARS-CoV Mpro in Complex with an Inhibitor N1 |
| This entry was created with PDB-REDO version 7.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 51.683 Å | b: 95.345 Å | c: 67.530 Å | α: 90.00° | β: 103.57° | γ: 90.00° |
| Resolution | 2.00 Å | Reflections | 41728 | Test set | 2093 (5.0%) | ||
| R | 0.2010 | R-free | 0.2390 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.01 Å | Reflections | 41728 | Test set | 2093 (5.0%) | 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 | 0.1950 | 0.1683 |
| R-free | 0.2299 | 0.2116 |
| Bond length RMS Z-score | 0.279 | 0.733 |
| Bond angle RMS Z-score | 0.650 | 0.891 |
| Model quality | ||
| Ramachandran plot normality | -1.139 40 | -0.404 63 |
| Rotamer normality | -2.627 28 | -1.501 52 |
| Coarse packing | -0.484 N/A | -0.319 N/A |
| Fine packing | -1.318 35 | -1.057 49 |
| Bump severity | 0.011 77 | 0.007 86 |
| Hydrogen bond satisfaction | 0.883 35 | 0.890 41 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 13 |
| Side chains flipped | 0 |
| Waters removed | 15 |
| Peptides flipped | 0 |
| Chiralities fixed | 2 |
| Residues fitting density better | 120 |
| Residues fitting density worse | 0 |