This entry is not up to date with the most recent version of PDB-REDO.
Please log in
to request an update.
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z45617795 |
This entry was created with PDB-REDO version 7.34. |
From original header | |||||||
---|---|---|---|---|---|---|---|
Spacegroup | C 1 2 1 | a: 112.463 Å | b: 52.731 Å | c: 44.299 Å | α: 90.00° | β: 102.81° | γ: 90.00° |
Resolution | 1.65 Å | Reflections | 30223 | Test set | 1501 (5.0%) | ||
R | 0.1790 | R-free | 0.2370 | ||||
According to PDB-REDO | |||||||
Resolution | 1.65 Å | Reflections | 30223 | Test set | 1501 (5.0%) | Twin | false |
PDB-REDO files | |||||||
Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
|||||
Links | |||||||
PDBe | RCSB PDB | 3D bionotes | Proteopedia |
Original | PDB-REDO | |
---|---|---|
Crystallographic refinement | ||
R | 0.2351 | 0.2024 |
R-free | 0.2614 | 0.2425 |
Bond length RMS Z-score | 0.717 | 0.407 |
Bond angle RMS Z-score | 1.020 | 0.679 |
Model quality | ||
Ramachandran plot normality | -1.888 32 | -0.938 55 |
Rotamer normality | -1.675 64 | -0.040 92 |
Coarse packing | -0.294 47 | -0.250 49 |
Fine packing | -1.505 31 | -1.276 41 |
Bump severity | 0.009 61 | 0.010 58 |
Hydrogen bond satisfaction | 0.868 20 | 0.897 46 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 5 |
Side chains flipped | 0 |
Waters removed | 74 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 33 |
Residues fitting density worse | 0 |