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Crystal structure of SARS coronavirus main protease complexed with Cm-FF-H (soaking) |
This entry was created with PDB-REDO version 7.00 using the deposited PDB model |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 107.750 Å | b: 82.880 Å | c: 53.500 Å | α: 90.00° | β: 104.63° | γ: 90.00° |
Resolution | 1.99 Å | Reflections | 31388 | Test set | 1579 (5.0%) | ||
R | 0.2170 | R-free | 0.2700 | ||||
According to PDB-REDO | |||||||
Resolution | 1.99 Å | Reflections | 31388 | Test set | 1579 (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 | 0.2199 | 0.1990 |
R-free | 0.2714 | 0.2482 |
Bond length RMS Z-score | 0.808 | 0.735 |
Bond angle RMS Z-score | 0.821 | 0.852 |
Model quality | ||
Ramachandran plot normality | -1.938 23 | -1.172 39 |
Rotamer normality | -3.901 11 | -2.009 40 |
Coarse packing | -0.936 N/A | -0.747 N/A |
Fine packing | -1.663 20 | -1.290 37 |
Bump severity | 0.006 88 | 0.003 95 |
Hydrogen bond satisfaction | 0.869 26 | 0.879 32 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 11 |
Side chains flipped | 0 |
Waters removed | 12 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 29 |
Residues fitting density worse | 0 |