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-0102254 |
| This entry was created with PDB-REDO version 7.34. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 111.803 Å | b: 52.599 Å | c: 44.686 Å | α: 90.00° | β: 102.94° | γ: 90.00° |
| Resolution | 1.55 Å | Reflections | 36472 | Test set | 1793 (4.9%) | ||
| R | 0.1840 | R-free | 0.2160 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.55 Å | Reflections | 36472 | Test set | 1793 (4.9%) | 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 | 0.1919 | 0.2149 |
| R-free | 0.2225 | 0.2457 |
| Bond length RMS Z-score | 0.639 | 0.645 |
| Bond angle RMS Z-score | 0.995 | 0.843 |
| Model quality | ||
| Ramachandran plot normality | -1.243 46 | -1.431 42 |
| Rotamer normality | -0.887 79 | -0.971 78 |
| Coarse packing | -0.232 50 | -0.294 47 |
| Fine packing | -1.531 30 | -1.469 33 |
| Bump severity | 0.006 70 | 0.015 47 |
| Hydrogen bond satisfaction | 0.887 35 | 0.891 39 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 10 |
| Side chains flipped | 0 |
| Waters removed | 29 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 1 |