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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102275 |
This entry was created with PDB-REDO version 7.34. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 112.161 Å | b: 52.566 Å | c: 44.585 Å | α: 90.00° | β: 102.91° | γ: 90.00° |
Resolution | 1.55 Å | Reflections | 36535 | Test set | 1797 (4.9%) | ||
R | 0.1850 | R-free | 0.2240 | ||||
According to PDB-REDO | |||||||
Resolution | 1.55 Å | Reflections | 36535 | Test set | 1797 (4.9%) | ||
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 | 0.1942 | 0.1938 |
R-free | 0.2322 | 0.2281 |
Bond length RMS Z-score | 0.665 | 0.472 |
Bond angle RMS Z-score | 1.022 | 0.713 |
Model quality | ||
Ramachandran plot normality | -1.126 50 | -1.270 46 |
Rotamer normality | -0.778 81 | 0.014 92 |
Coarse packing | -0.226 50 | -0.264 48 |
Fine packing | -1.479 32 | -1.378 37 |
Bump severity | 0.008 64 | 0.007 67 |
Hydrogen bond satisfaction | 0.888 36 | 0.887 35 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 5 |
Side chains flipped | 0 |
Waters removed | 33 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 0 |
Residues fitting density worse | 0 |