| The octameric SARS-CoV main protease |
| This entry was created with PDB-REDO version 7.33. |
|
The input file was edited manually to make PDB-REDO run
|
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 41 21 2 | a: 161.930 Å | b: 161.930 Å | c: 166.435 Å | α: 90.00° | β: 90.00° | γ: 90.00° |
| Resolution | 3.20 Å | Reflections | 34933 | Test set | 1849 (5.3%) | ||
| R | 0.2200 | R-free | 0.2720 | ||||
| According to PDB-REDO | |||||||
| Resolution | 3.20 Å | Reflections | 34933 | Test set |
1772 (5.1%)
New test set, PDB-REDO compensated for this
|
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 | 0.2602 | 0.1937 |
| R-free |
0.2729
R-free was considered biased, the
estimated unbiased R-free was used
|
0.2344 |
| Bond length RMS Z-score | 0.463 | 0.597 |
| Bond angle RMS Z-score | 0.738 | 0.944 |
| Model quality | ||
| Ramachandran plot normality | -6.668 2 | -3.947 9 |
| Rotamer normality | -7.217 4 | -5.651 10 |
| Coarse packing | -1.997 3 | -1.152 12 |
| Fine packing | -2.713 4 | -1.705 23 |
| Bump severity | 0.170 6 | 0.194 6 |
| Hydrogen bond satisfaction | 0.753 2 | 0.815 7 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 16 |
| Side chains flipped | 0 |
| Waters removed | 0 |
| Peptides flipped | 38 |
| Chiralities fixed | 0 |
| Residues fitting density better | 22 |
| Residues fitting density worse | 2 |