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The octameric SARS-CoV main protease |
This entry was created with PDB-REDO version 8.04. |
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 | 0.2204 | R-free | 0.2721 | ||||
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 | Radiation damage | N/A | ||||
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 | 0.2599 | 0.1836 |
R-free | 0.2725 R-free was considered biased, the estimated unbiased R-free was used | 0.2400 |
Bond length RMS Z-score | 1.245 | 0.532 |
Bond angle RMS Z-score | 1.137 | 0.977 |
Model quality | ||
Ramachandran plot normality | -6.596 1 | -3.942 9 |
Rotamer normality | -7.217 1 | -4.985 10 |
Coarse packing | N/A N/A | N/A N/A |
Fine packing | N/A N/A | N/A N/A |
Bump severity | 1.023 0 | 0.000 95 |
Hydrogen bond satisfaction | N/A N/A | N/A N/A |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 21 |
Side chains flipped | 0 |
Waters removed | 0 |
Peptides flipped | 22 |
Chiralities fixed | 0 |
Residues fitting density better | 39 |
Residues fitting density worse | 0 |