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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226 |
This entry was created with PDB-REDO version 7.34. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 111.604 Å | b: 52.401 Å | c: 44.322 Å | α: 90.00° | β: 102.78° | γ: 90.00° |
Resolution | 1.63 Å | Reflections | 30744 | Test set | 1513 (4.9%) | ||
R | 0.1850 | R-free | 0.2280 | ||||
According to PDB-REDO | |||||||
Resolution | 1.63 Å | Reflections | 30744 | Test set | 1513 (4.9%) | Twin | false |
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 | 0.2602 | 0.2461 |
R-free | 0.2883 | 0.2789 |
Bond length RMS Z-score | 0.653 | 0.569 |
Bond angle RMS Z-score | 0.999 | 0.798 |
Model quality | ||
Ramachandran plot normality | -1.922 31 | -1.959 30 |
Rotamer normality | -0.814 81 | -1.217 73 |
Coarse packing | -0.226 50 | -0.234 50 |
Fine packing | -1.518 31 | -1.211 44 |
Bump severity | 0.003 82 | 0.014 49 |
Hydrogen bond satisfaction | 0.804 5 | 0.807 6 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 6 |
Side chains flipped | 0 |
Waters removed | 141 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 4 |
Residues fitting density worse | 0 |