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| Crystal structure of SARS coronavirus main protease complexed with Ac-ESTLQ-H (cocrystallization) |
| This entry was created with PDB-REDO version 7.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 52.370 Å | b: 96.790 Å | c: 68.070 Å | α: 90.00° | β: 102.49° | γ: 90.00° |
| Resolution | 1.89 Å | Reflections | 50901 | Test set | 2587 (5.1%) | ||
| R | 0.1740 | R-free | 0.2350 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.89 Å | Reflections | 50901 | Test set | 2587 (5.1%) | 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 | 0.1768 | 0.1630 |
| R-free | 0.2323 | 0.2047 |
| Bond length RMS Z-score | 0.985 | 0.655 |
| Bond angle RMS Z-score | 0.926 | 0.842 |
| Model quality | ||
| Ramachandran plot normality | -0.809 50 | 0.119 79 |
| Rotamer normality | -2.713 27 | -1.104 62 |
| Coarse packing | -0.706 N/A | -0.621 N/A |
| Fine packing | -1.902 13 | -1.652 21 |
| Bump severity | 0.167 6 | 0.189 5 |
| Hydrogen bond satisfaction | 0.866 25 | 0.871 27 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 16 |
| Side chains flipped | 0 |
| Waters removed | 38 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 34 |
| Residues fitting density worse | 2 |