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| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z33545544 |
| This entry was created with PDB-REDO version 7.34. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.530 Å | b: 52.810 Å | c: 44.520 Å | α: 90.00° | β: 102.15° | γ: 90.00° |
| Resolution | 2.07 Å | Reflections | 15700 | Test set | 793 (5.1%) | ||
| R | 0.1810 | R-free | 0.2650 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.07 Å | Reflections | 15700 | Test set | 793 (5.1%) | 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 | 0.1895 | 0.2184 |
| R-free | 0.2686 | 0.2724 |
| Bond length RMS Z-score | 0.677 | 0.349 |
| Bond angle RMS Z-score | 1.037 | 0.616 |
| Model quality | ||
| Ramachandran plot normality | -2.756 19 | -2.307 24 |
| Rotamer normality | -2.334 52 | -1.324 71 |
| Coarse packing | -0.402 41 | -0.454 38 |
| Fine packing | -1.546 30 | -1.432 34 |
| Bump severity | 0.007 67 | 0.004 78 |
| Hydrogen bond satisfaction | 0.893 41 | 0.892 40 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 7 |
| Side chains flipped | 0 |
| Waters removed | 122 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 2 |