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| PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z45617795 |
| This entry was created with PDB-REDO version 7.34. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.463 Å | b: 52.731 Å | c: 44.299 Å | α: 90.00° | β: 102.81° | γ: 90.00° |
| Resolution | 1.65 Å | Reflections | 30223 | Test set | 1501 (5.0%) | ||
| R | 0.1790 | R-free | 0.2370 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.65 Å | Reflections | 30223 | Test set | 1501 (5.0%) | Twin | false |
| PDB-REDO files | |||||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
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| Links | |||||||
| PDBe | RCSB PDB | 3D bionotes | Proteopedia | ||||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.2351 | 0.2024 |
| R-free | 0.2614 | 0.2425 |
| Bond length RMS Z-score | 0.717 | 0.407 |
| Bond angle RMS Z-score | 1.020 | 0.679 |
| Model quality | ||
| Ramachandran plot normality | -1.888 32 | -0.938 55 |
| Rotamer normality | -1.675 64 | -0.040 92 |
| Coarse packing | -0.294 47 | -0.250 49 |
| Fine packing | -1.505 31 | -1.276 41 |
| Bump severity | 0.009 61 | 0.010 58 |
| Hydrogen bond satisfaction | 0.868 20 | 0.897 46 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 5 |
| Side chains flipped | 0 |
| Waters removed | 74 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 33 |
| Residues fitting density worse | 0 |