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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with POB0073 |
This entry was created with PDB-REDO version 7.34. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 112.766 Å | b: 52.716 Å | c: 44.650 Å | α: 90.00° | β: 103.06° | γ: 90.00° |
Resolution | 1.65 Å | Reflections | 30715 | Test set | 1515 (4.9%) | ||
R | 0.1810 | R-free | 0.2260 | ||||
According to PDB-REDO | |||||||
Resolution | 1.65 Å | Reflections | 30715 | Test set | 1515 (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 | 0.1891 | 0.1928 |
R-free | 0.2321 | 0.2276 |
Bond length RMS Z-score | 0.656 | 0.549 |
Bond angle RMS Z-score | 1.020 | 0.760 |
Model quality | ||
Ramachandran plot normality | -1.082 51 | -0.822 58 |
Rotamer normality | -0.790 81 | -0.459 86 |
Coarse packing | -0.219 50 | -0.279 47 |
Fine packing | -1.543 30 | -1.431 35 |
Bump severity | 0.004 78 | 0.002 87 |
Hydrogen bond satisfaction | 0.886 34 | 0.887 35 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 7 |
Side chains flipped | 0 |
Waters removed | 44 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 0 |
Residues fitting density worse | 0 |