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 Z3241250482 |
| This entry was created with PDB-REDO version 7.34. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.225 Å | b: 52.701 Å | c: 44.634 Å | α: 90.00° | β: 102.89° | γ: 90.00° |
| Resolution | 1.74 Å | Reflections | 26161 | Test set | 1302 (5.0%) | ||
| R | 0.1780 | R-free | 0.2310 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.74 Å | Reflections | 26161 | Test set | 1302 (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 | 0.1869 | 0.1901 |
| R-free | 0.2372 | 0.2384 |
| Bond length RMS Z-score | 0.656 | 0.549 |
| Bond angle RMS Z-score | 1.023 | 0.753 |
| Model quality | ||
| Ramachandran plot normality | -1.613 37 | -1.384 43 |
| Rotamer normality | -0.997 77 | 0.055 93 |
| Coarse packing | -0.237 49 | -0.268 48 |
| Fine packing | -1.584 28 | -1.399 36 |
| Bump severity | 0.003 82 | 0.005 74 |
| Hydrogen bond satisfaction | 0.900 50 | 0.900 50 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 9 |
| Side chains flipped | 0 |
| Waters removed | 62 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 1 |
| Residues fitting density worse | 0 |