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Crystal structure of SARS coronavirus main protease complexed with an alpha,beta-unsaturated ethyl ester inhibitor SG82 |
This entry was created with PDB-REDO version 7.00. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 107.850 Å | b: 82.330 Å | c: 53.320 Å | α: 90.00° | β: 104.46° | γ: 90.00° |
Resolution | 2.08 Å | Reflections | 26205 | Test set | 1320 (5.0%) | ||
R | 0.1830 | R-free | 0.2360 | ||||
According to PDB-REDO | |||||||
Resolution | 2.08 Å | Reflections | 26205 | Test set | 1320 (5.0%) | ||
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 | 0.1882 | 0.1766 |
R-free | 0.2330 | 0.2195 |
Bond length RMS Z-score | 0.624 | 0.695 |
Bond angle RMS Z-score | 0.721 | 0.831 |
Model quality | ||
Ramachandran plot normality | -0.798 50 | -0.636 56 |
Rotamer normality | -2.984 22 | -1.637 48 |
Coarse packing | -0.684 N/A | -0.704 N/A |
Fine packing | -1.790 16 | -1.648 21 |
Bump severity | 0.005 90 | 0.001 98 |
Hydrogen bond satisfaction | 0.878 32 | 0.877 31 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 11 |
Side chains flipped | 0 |
Waters removed | 10 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 7 |
Residues fitting density worse | 0 |