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| Crystal structure of SARS-CoV main protease with authentic N and C-termini |
| This entry was created with PDB-REDO version 7.00. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 108.406 Å | b: 81.750 Å | c: 53.553 Å | α: 90.00° | β: 104.70° | γ: 90.00° |
| Resolution | 1.60 Å | Reflections | 54588 | Test set | 5530 (10.1%) | ||
| R | 0.2010 | R-free | 0.2140 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.60 Å | Reflections | 54588 | Test set | 5530 (10.1%) | Twin | false |
| PDB-REDO files | |||||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
|||||
| Links | |||||||
| PDBe | RCSB PDB | 3D bionotes | Proteopedia | ||||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.2650 | 0.1588 |
| R-free |
0.2190
R-free was considered biased, the
estimated unbiased R-free was used
|
0.1838 |
| Bond length RMS Z-score | 0.390 | 0.741 |
| Bond angle RMS Z-score | 0.752 | 0.884 |
| Model quality | ||
| Ramachandran plot normality | -0.440 62 | 0.194 81 |
| Rotamer normality | -1.388 54 | -0.486 77 |
| Coarse packing | -0.619 N/A | -0.571 N/A |
| Fine packing | -1.521 26 | -1.316 35 |
| Bump severity | 0.007 86 | 0.000 99 |
| Hydrogen bond satisfaction | 0.883 35 | 0.906 57 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 13 |
| Side chains flipped | 0 |
| Waters removed | 37 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 132 |
| Residues fitting density worse | 1 |