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| Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of SARS-CoV Main Protease |
| This entry was created with PDB-REDO version 8.04. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 108.279 Å | b: 82.107 Å | c: 53.407 Å | α: 90.00° | β: 104.66° | γ: 90.00° |
| Resolution | 1.97 Å | Reflections | 31161 | Test set | 1577 (5.1%) | ||
| R | 0.2149 | R-free | 0.2406 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.97 Å | Reflections | 31161 | Test set | 1577 (5.1%) | ||
| Twin | false | Radiation damage | N/A | ||||
| 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 | 0.2131 | 0.1767 |
| R-free | 0.2389 | 0.2215 |
| Bond length RMS Z-score | 0.712 | 0.558 |
| Bond angle RMS Z-score | 0.818 | 0.715 |
| Model quality | ||
| Ramachandran plot normality | -1.811 33 | -1.118 50 |
| Rotamer normality | -2.142 55 | -0.885 79 |
| Coarse packing | -0.142 54 | -0.048 59 |
| Fine packing | -1.371 37 | -1.191 45 |
| Bump severity | 0.022 37 | 0.022 37 |
| Hydrogen bond satisfaction | 0.882 30 | 0.889 37 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 7 |
| Side chains flipped | 0 |
| Waters removed | 31 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 54 |
| Residues fitting density worse | 0 |