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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z509756472 |
This entry was created with PDB-REDO version 7.34. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 112.593 Å | b: 52.934 Å | c: 44.458 Å | α: 90.00° | β: 102.96° | γ: 90.00° |
Resolution | 1.46 Å | Reflections | 41637 | Test set | 1993 (4.8%) | ||
R | 0.1770 | R-free | 0.2140 | ||||
According to PDB-REDO | |||||||
Resolution | 1.46 Å | Reflections | 41637 | Test set | 1993 (4.8%) | 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 | 0.1853 | 0.2656 |
R-free | 0.2199 | 0.3006 |
Bond length RMS Z-score | 0.642 | 0.819 |
Bond angle RMS Z-score | 0.986 | 0.920 |
Model quality | ||
Ramachandran plot normality | -0.688 62 | -1.276 45 |
Rotamer normality | -0.320 88 | -1.381 70 |
Coarse packing | -0.179 52 | -0.283 47 |
Fine packing | -1.427 35 | -1.322 39 |
Bump severity | 0.003 82 | 0.014 49 |
Hydrogen bond satisfaction | 0.890 38 | 0.887 35 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 10 |
Side chains flipped | 0 |
Waters removed | 45 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 0 |
Residues fitting density worse | 47 |