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Crystal structure of SARS coronavirus main protease complexed with Ac-ESTLQ-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: 108.910 Å | b: 81.360 Å | c: 53.400 Å | α: 90.00° | β: 104.35° | γ: 90.00° |
Resolution | 2.60 Å | Reflections | 13957 | Test set | 695 (5.0%) | ||
R | 0.1880 | R-free | 0.2410 | ||||
According to PDB-REDO | |||||||
Resolution | 2.60 Å | Reflections | 13957 | Test set | 695 (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 | 0.1954 | 0.1908 |
R-free | 0.2369 | 0.2190 |
Bond length RMS Z-score | 0.819 | 0.395 |
Bond angle RMS Z-score | 0.859 | 0.634 |
Model quality | ||
Ramachandran plot normality | -2.903 12 | -1.008 44 |
Rotamer normality | -5.000 4 | -2.522 30 |
Coarse packing | -1.246 N/A | -0.962 N/A |
Fine packing | -1.503 27 | -0.911 56 |
Bump severity | 0.047 29 | 0.001 98 |
Hydrogen bond satisfaction | 0.865 24 | 0.861 22 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 9 |
Side chains flipped | 0 |
Waters removed | 1 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 9 |
Residues fitting density worse | 2 |