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-0102190 |
This entry was created with PDB-REDO version 7.36. |
From original header | |||||||
---|---|---|---|---|---|---|---|
Spacegroup | C 1 2 1 | a: 114.135 Å | b: 53.675 Å | c: 44.208 Å | α: 90.00° | β: 100.86° | γ: 90.00° |
Resolution | 2.03 Å | Reflections | 16595 | Test set | 848 (5.1%) | ||
R | 0.2070 | R-free | 0.2970 | ||||
According to PDB-REDO | |||||||
Resolution | 2.03 Å | Reflections | 16595 | Test set | 848 (5.1%) | ||
Twin | false | Radiation damage | N/A | ||||
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 | 0.2135 | 0.2083 |
R-free | 0.2951 | 0.2859 |
Bond length RMS Z-score | 0.672 | 0.531 |
Bond angle RMS Z-score | 1.034 | 0.784 |
Model quality | ||
Ramachandran plot normality | -3.253 14 | -2.985 16 |
Rotamer normality | -1.705 64 | -3.184 37 |
Coarse packing | -0.482 37 | -0.429 40 |
Fine packing | -1.776 21 | -1.711 23 |
Bump severity | 0.017 44 | 0.009 61 |
Hydrogen bond satisfaction | 0.875 25 | 0.867 20 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 9 |
Side chains flipped | 0 |
Waters removed | 55 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 1 |
Residues fitting density worse | 0 |