| 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 8.13 using the deposited PDB model version 1.5 |
| 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 | Radiation damage | 84 | ||||
| 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 | 0.2156 | 0.1674 |
| R-free | 0.2443 | 0.1977 |
| Bond length RMS Z-score | 1.093 | 0.489 |
| Bond angle RMS Z-score | 0.892 | 0.644 |
| Model quality | ||
| Ramachandran plot normality | -0.859 59 | -0.398 72 |
| Rotamer normality | -1.425 63 | -0.265 86 |
| Coarse packing | 0.321 63 | 0.336 64 |
| Fine packing | -0.534 70 | -0.480 72 |
| Bump severity | 0.032 26 | 0.008 62 |
| Hydrogen bond satisfaction | 0.864 19 | 0.881 29 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 16 |
| Side chains flipped | 2 |
| Waters removed | 89 |
| Peptides flipped | 1 |
| Chiralities fixed | 0 |
| Residues fitting density better | 136 |
| Residues fitting density worse | 0 |