| Crystal structure of SARS coronavirus main protease complexed with Ac-ESTLQ-H (Soaking) |
| This entry was created with PDB-REDO version 8.13 using the deposited PDB model version 1.4 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 108.910 Å | b: 81.360 Å | c: 53.400 Å | α: 90.00° | β: 104.35° | γ: 90.00° |
| Resolution | 2.60 Å | Reflections | 13957 | Test set | 695 (5.0%) | ||
| R | 0.1882 | R-free | 0.2408 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.60 Å | Reflections | 13957 | Test set | 695 (5.0%) | ||
| Twin | false | Radiation damage | 33 | ||||
| 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 | 0.1959 | 0.1922 |
| R-free | 0.2397 | 0.2150 |
| Bond length RMS Z-score | 1.332 | 0.182 |
| Bond angle RMS Z-score | 1.072 | 0.414 |
| Model quality | ||
| Ramachandran plot normality | -3.420 13 | -2.175 28 |
| Rotamer normality | -3.877 20 | -0.437 83 |
| Coarse packing | -0.572 24 | -0.388 31 |
| Fine packing | -1.067 50 | -0.929 56 |
| Bump severity | 0.046 19 | 0.007 65 |
| Hydrogen bond satisfaction | 0.859 17 | 0.855 15 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 6 |
| Side chains flipped | 0 |
| Waters removed | 1 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |