| Crystal Structure Of SARS_CoV Mpro in Complex with an Inhibitor N9 |
| 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: 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 | 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 | 0.2123 | 0.1677 |
| R-free | 0.2425 | 0.2063 |
| Bond length RMS Z-score | 0.939 | 0.507 |
| Bond angle RMS Z-score | 0.947 | 0.681 |
| Model quality | ||
| Ramachandran plot normality | -1.472 43 | -0.623 66 |
| Rotamer normality | -2.129 48 | 0.166 92 |
| Coarse packing | 0.064 52 | 0.347 64 |
| Fine packing | -0.979 54 | -0.545 70 |
| Bump severity | 0.010 56 | 0.001 90 |
| Hydrogen bond satisfaction | 0.869 21 | 0.870 22 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 19 |
| Side chains flipped | 0 |
| Waters removed | 27 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 124 |
| Residues fitting density worse | 0 |