PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102179 |
This entry was created with PDB-REDO version 8.13 using the deposited PDB model version 1.5 |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 112.038 Å | b: 52.733 Å | c: 44.717 Å | α: 90.00° | β: 103.02° | γ: 90.00° |
Resolution | 1.76 Å | Reflections | 25084 | Test set | 1256 (5.0%) | ||
R | 0.1800 | R-free | 0.2270 | ||||
According to PDB-REDO | |||||||
Resolution | 1.76 Å | Reflections | 25084 | Test set | 1256 (5.0%) | ||
Twin | false | Radiation damage | 54 | ||||
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 | |
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Crystallographic refinement | ||
R | 0.1893 | 0.1870 |
R-free | 0.2334 | 0.2362 |
Bond length RMS Z-score | 1.252 | 0.294 |
Bond angle RMS Z-score | 0.963 | 0.531 |
Model quality | ||
Ramachandran plot normality | -1.303 47 | -1.240 49 |
Rotamer normality | -0.892 74 | -0.003 90 |
Coarse packing | 0.457 69 | 0.399 66 |
Fine packing | -0.571 69 | -0.577 69 |
Bump severity | 0.006 68 | 0.006 68 |
Hydrogen bond satisfaction | 0.866 20 | 0.869 21 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 8 |
Side chains flipped | 0 |
Waters removed | 55 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 0 |
Residues fitting density worse | 0 |