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X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors |
This entry was created with PDB-REDO version 8.01. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 107.098 Å | b: 83.240 Å | c: 53.696 Å | α: 90.00° | β: 104.41° | γ: 90.00° |
Resolution | 1.90 Å | Reflections | 35963 | Test set | 1781 (5.0%) | ||
R | 0.2550 | R-free | 0.3150 | ||||
According to PDB-REDO | |||||||
Resolution | 1.89 Å | Reflections | 35963 | Test set | 1781 (5.0%) | 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 | 0.2554 | 0.2065 |
R-free | 0.3086 | 0.2403 |
Bond length RMS Z-score | 0.702 | 0.382 |
Bond angle RMS Z-score | 0.864 | 0.663 |
Model quality | ||
Ramachandran plot normality | -3.514 12 | -1.018 53 |
Rotamer normality | -2.808 43 | -0.639 83 |
Coarse packing | -0.218 50 | 0.013 63 |
Fine packing | -1.585 28 | -0.869 58 |
Bump severity | 0.053 18 | 0.006 70 |
Hydrogen bond satisfaction | 0.860 17 | 0.874 24 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 6 |
Side chains flipped | 0 |
Waters removed | 38 |
Peptides flipped | 1 |
Chiralities fixed | 0 |
Residues fitting density better | 69 |
Residues fitting density worse | 0 |