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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102911 |
This entry was created with PDB-REDO version 7.34. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 113.335 Å | b: 53.297 Å | c: 44.517 Å | α: 90.00° | β: 103.12° | γ: 90.00° |
Resolution | 1.96 Å | Reflections | 18577 | Test set | 965 (5.2%) | ||
R | 0.1960 | R-free | 0.2740 | ||||
According to PDB-REDO | |||||||
Resolution | 1.96 Å | Reflections | 18577 | Test set | 965 (5.2%) | ||
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 | 0.2131 | 0.2173 |
R-free | 0.2706 | 0.2696 |
Bond length RMS Z-score | 0.661 | 0.340 |
Bond angle RMS Z-score | 0.989 | 0.600 |
Model quality | ||
Ramachandran plot normality | -1.603 38 | -1.120 50 |
Rotamer normality | -2.248 53 | -0.952 78 |
Coarse packing | -0.303 46 | -0.387 42 |
Fine packing | -1.680 24 | -1.485 32 |
Bump severity | 0.005 74 | 0.003 82 |
Hydrogen bond satisfaction | 0.876 25 | 0.869 21 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 8 |
Side chains flipped | 0 |
Waters removed | 68 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 0 |
Residues fitting density worse | 0 |