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Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in the space group C2 |
This entry was created with PDB-REDO version 8.01. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 106.703 Å | b: 83.677 Å | c: 52.862 Å | α: 90.00° | β: 105.65° | γ: 90.00° |
Resolution | 1.88 Å | Reflections | 34704 | Test set | 1730 (5.0%) | ||
R | 0.1981 | R-free | 0.2422 | ||||
According to PDB-REDO | |||||||
Resolution | 1.87 Å | Reflections | 34704 | Test set | 1730 (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 | 0.2654 | 0.1902 |
R-free | 0.2901 | 0.2285 |
Bond length RMS Z-score | 0.978 | 0.541 |
Bond angle RMS Z-score | 1.116 | 0.868 |
Model quality | ||
Ramachandran plot normality | -2.419 23 | -1.491 40 |
Rotamer normality | -3.035 39 | -1.701 64 |
Coarse packing | -0.422 40 | -0.211 51 |
Fine packing | -1.970 15 | -1.496 32 |
Bump severity | 0.089 11 | 0.002 87 |
Hydrogen bond satisfaction | 0.869 21 | 0.862 18 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 8 |
Side chains flipped | 0 |
Waters removed | 62 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 115 |
Residues fitting density worse | 0 |