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| Substrate Specificity Profiling and Identification of a New Class of Inhibitor for the Major Protease of the SARS Coronavirus |
| This entry was created with PDB-REDO version 7.20. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 52.314 Å | b: 96.798 Å | c: 67.877 Å | α: 90.00° | β: 103.20° | γ: 90.00° |
| Resolution | 1.80 Å | Reflections | 60036 | Test set | 2999 (5.0%) | ||
| R | 0.1700 | R-free | 0.2070 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.80 Å | Reflections | 60036 | Test set | 2999 (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 | 0.2148 | 0.1637 |
| R-free | 0.2430 | 0.1965 |
| Bond length RMS Z-score | 0.656 | 0.631 |
| Bond angle RMS Z-score | 0.773 | 0.881 |
| Model quality | ||
| Ramachandran plot normality | -0.362 71 | -0.259 74 |
| Rotamer normality | -2.499 48 | -1.468 68 |
| Coarse packing | -0.313 46 | -0.312 46 |
| Fine packing | -1.408 35 | -1.218 44 |
| Bump severity | 0.049 19 | 0.028 31 |
| Hydrogen bond satisfaction | 0.875 25 | 0.895 44 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 12 |
| Side chains flipped | 3 |
| Waters removed | 94 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 300 |
| Residues fitting density worse | 0 |