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-0102277 |
| This entry was created with PDB-REDO version 7.36. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.297 Å | b: 52.885 Å | c: 44.537 Å | α: 90.00° | β: 103.11° | γ: 90.00° |
| Resolution | 1.58 Å | Reflections | 33814 | Test set | 1673 (4.9%) | ||
| R | 0.1890 | R-free | 0.2370 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.58 Å | Reflections | 33814 | Test set | 1673 (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 | 0.2070 | 0.2004 |
| R-free | 0.2485 | 0.2493 |
| Bond length RMS Z-score | 0.656 | 0.359 |
| Bond angle RMS Z-score | 1.021 | 0.647 |
| Model quality | ||
| Ramachandran plot normality | -1.586 38 | -1.629 37 |
| Rotamer normality | -1.206 74 | -0.168 90 |
| Coarse packing | -0.402 41 | -0.440 39 |
| Fine packing | -1.633 26 | -1.575 28 |
| Bump severity | 0.009 61 | 0.003 82 |
| Hydrogen bond satisfaction | 0.847 13 | 0.861 17 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 7 |
| Side chains flipped | 0 |
| Waters removed | 36 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 3 |
| Residues fitting density worse | 0 |