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| Crystal Structure Of SARS_CoV Mpro in Complex with an Inhibitor N9 |
| This entry was created with PDB-REDO version 7.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 52.110 Å | b: 94.989 Å | c: 67.604 Å | α: 90.00° | β: 103.09° | γ: 90.00° |
| Resolution | 1.85 Å | Reflections | 51540 | Test set | 2600 (5.0%) | ||
| R | 0.2150 | R-free | 0.2450 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.86 Å | Reflections | 51540 | Test set | 2600 (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 | 0.2117 | 0.1688 |
| R-free | 0.2409 | 0.2030 |
| Bond length RMS Z-score | 0.285 | 0.634 |
| Bond angle RMS Z-score | 0.661 | 0.819 |
| Model quality | ||
| Ramachandran plot normality | -1.025 44 | 0.140 80 |
| Rotamer normality | -2.980 22 | -0.738 71 |
| Coarse packing | -0.621 N/A | -0.309 N/A |
| Fine packing | -1.615 22 | -1.193 42 |
| Bump severity | 0.011 77 | 0.004 93 |
| Hydrogen bond satisfaction | 0.879 32 | 0.879 32 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 15 |
| Side chains flipped | 0 |
| Waters removed | 25 |
| Peptides flipped | 0 |
| Chiralities fixed | 2 |
| Residues fitting density better | 318 |
| Residues fitting density worse | 0 |