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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102432 |
This entry was created with PDB-REDO version 7.34. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 112.771 Å | b: 52.953 Å | c: 44.472 Å | α: 90.00° | β: 103.09° | γ: 90.00° |
Resolution | 1.58 Å | Reflections | 32953 | Test set | 1628 (4.9%) | ||
R | 0.1950 | R-free | 0.2370 | ||||
According to PDB-REDO | |||||||
Resolution | 1.58 Å | Reflections | 32953 | Test set | 1628 (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 | 0.2046 | 0.2052 |
R-free | 0.2447 | 0.2458 |
Bond length RMS Z-score | 0.644 | 0.404 |
Bond angle RMS Z-score | 1.015 | 0.680 |
Model quality | ||
Ramachandran plot normality | -1.540 39 | -1.550 39 |
Rotamer normality | -1.272 72 | -0.426 87 |
Coarse packing | -0.318 45 | -0.375 42 |
Fine packing | -1.627 26 | -1.508 31 |
Bump severity | 0.004 78 | 0.003 82 |
Hydrogen bond satisfaction | 0.898 48 | 0.883 31 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 9 |
Side chains flipped | 0 |
Waters removed | 49 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 0 |
Residues fitting density worse | 0 |