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Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester SG75 |
This entry was created with PDB-REDO version 7.00. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 107.980 Å | b: 82.300 Å | c: 53.230 Å | α: 90.00° | β: 104.38° | γ: 90.00° |
Resolution | 1.69 Å | Reflections | 50479 | Test set | 2570 (5.1%) | ||
R | 0.1850 | R-free | 0.2070 | ||||
According to PDB-REDO | |||||||
Resolution | 1.69 Å | Reflections | 50479 | Test set | 2570 (5.1%) | ||
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 | 0.1909 | 0.1674 |
R-free | 0.2126 | 0.1928 |
Bond length RMS Z-score | 0.447 | 0.806 |
Bond angle RMS Z-score | 0.648 | 0.926 |
Model quality | ||
Ramachandran plot normality | 0.266 83 | -0.233 69 |
Rotamer normality | -1.635 48 | -0.758 70 |
Coarse packing | -0.496 N/A | -0.616 N/A |
Fine packing | -1.949 12 | -1.764 17 |
Bump severity | 0.006 88 | 0.059 23 |
Hydrogen bond satisfaction | 0.871 27 | 0.881 34 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 15 |
Side chains flipped | 0 |
Waters removed | 31 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 37 |
Residues fitting density worse | 1 |