PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102578 |
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: 112.394 Å | b: 52.591 Å | c: 44.385 Å | α: 90.00° | β: 103.04° | γ: 90.00° |
Resolution | 1.88 Å | Reflections | 20647 | Test set | 1051 (5.1%) | ||
R | 0.1676 | R-free | 0.2268 | ||||
According to PDB-REDO | |||||||
Resolution | 1.88 Å | Reflections | 20647 | Test set | 1051 (5.1%) | ||
Twin | false | Radiation damage | 28 | ||||
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 | 0.1742 | 0.1781 |
R-free | 0.2294 | 0.2278 |
Bond length RMS Z-score | 1.261 | 0.293 |
Bond angle RMS Z-score | 0.991 | 0.525 |
Model quality | ||
Ramachandran plot normality | -1.218 49 | -1.022 55 |
Rotamer normality | -0.986 72 | -0.021 89 |
Coarse packing | 0.682 77 | 0.623 74 |
Fine packing | -0.366 75 | -0.363 75 |
Bump severity | 0.005 72 | 0.010 56 |
Hydrogen bond satisfaction | 0.870 22 | 0.875 25 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 5 |
Side chains flipped | 0 |
Waters removed | 47 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 0 |
Residues fitting density worse | 0 |