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
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From original header | |||||||
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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%)
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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 | 0.2602 | 0.1937 |
R-free |
0.2729
|
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 |