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| Crystal structure of SARS coronavirus main protease complexed with Ac-NSTSQ-H (soaking) |
| This entry was created with PDB-REDO version 7.00 using the deposited PDB model |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 107.830 Å | b: 82.460 Å | c: 53.320 Å | α: 90.00° | β: 104.65° | γ: 90.00° |
| Resolution | 2.58 Å | Reflections | 13938 | Test set | 697 (5.0%) | ||
| R | 0.2150 | R-free | 0.2800 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.58 Å | Reflections | 13938 | Test set | 697 (5.0%) | ||
| 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 | 0.2250 | 0.1788 |
| R-free | 0.2852 | 0.2219 |
| Bond length RMS Z-score | 0.728 | 0.589 |
| Bond angle RMS Z-score | 0.836 | 0.814 |
| Model quality | ||
| Ramachandran plot normality | -4.155 5 | -2.032 22 |
| Rotamer normality | -7.215 0 | -3.887 11 |
| Coarse packing | -1.753 N/A | -1.179 N/A |
| Fine packing | -2.318 6 | -1.512 26 |
| Bump severity | 0.078 17 | 0.037 37 |
| Hydrogen bond satisfaction | 0.822 10 | 0.862 23 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 10 |
| Side chains flipped | 1 |
| Waters removed | 8 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 120 |
| Residues fitting density worse | 0 |