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 Z509756472 |
| This entry was created with PDB-REDO version 7.34. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.593 Å | b: 52.934 Å | c: 44.458 Å | α: 90.00° | β: 102.96° | γ: 90.00° |
| Resolution | 1.46 Å | Reflections | 41637 | Test set | 1993 (4.8%) | ||
| R | 0.1770 | R-free | 0.2140 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.46 Å | Reflections | 41637 | Test set | 1993 (4.8%) | 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 | 0.1853 | 0.2656 |
| R-free | 0.2199 | 0.3006 |
| Bond length RMS Z-score | 0.642 | 0.819 |
| Bond angle RMS Z-score | 0.986 | 0.920 |
| Model quality | ||
| Ramachandran plot normality | -0.688 62 | -1.276 45 |
| Rotamer normality | -0.320 88 | -1.381 70 |
| Coarse packing | -0.179 52 | -0.283 47 |
| Fine packing | -1.427 35 | -1.322 39 |
| Bump severity | 0.003 82 | 0.014 49 |
| Hydrogen bond satisfaction | 0.890 38 | 0.887 35 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 10 |
| Side chains flipped | 0 |
| Waters removed | 45 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 47 |