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 SARS-CoV-2 main protease in complex with PCM-0102972 |
This entry was created with PDB-REDO version 7.34. |
From original header | |||||||
---|---|---|---|---|---|---|---|
Spacegroup | C 1 2 1 | a: 111.986 Å | b: 52.546 Å | c: 44.593 Å | α: 90.00° | β: 103.15° | γ: 90.00° |
Resolution | 1.83 Å | Reflections | 21541 | Test set | 1090 (5.1%) | ||
R | 0.2050 | R-free | 0.2780 | ||||
According to PDB-REDO | |||||||
Resolution | 1.83 Å | Reflections | 21541 | Test set | 1090 (5.1%) | 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 | 0.2172 | 0.2235 |
R-free | 0.2821 | 0.2796 |
Bond length RMS Z-score | 0.682 | 0.437 |
Bond angle RMS Z-score | 1.048 | 0.689 |
Model quality | ||
Ramachandran plot normality | -2.583 21 | -2.247 25 |
Rotamer normality | -2.379 51 | -1.717 63 |
Coarse packing | -0.486 37 | -0.417 40 |
Fine packing | -1.744 22 | -1.631 26 |
Bump severity | 0.015 47 | 0.008 64 |
Hydrogen bond satisfaction | 0.870 22 | 0.880 28 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 8 |
Side chains flipped | 0 |
Waters removed | 46 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 0 |
Residues fitting density worse | 0 |