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| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with POB0073 |
| This entry was created with PDB-REDO version 7.34. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.766 Å | b: 52.716 Å | c: 44.650 Å | α: 90.00° | β: 103.06° | γ: 90.00° |
| Resolution | 1.65 Å | Reflections | 30715 | Test set | 1515 (4.9%) | ||
| R | 0.1810 | R-free | 0.2260 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.65 Å | Reflections | 30715 | Test set | 1515 (4.9%) | 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 | 0.1891 | 0.1928 |
| R-free | 0.2321 | 0.2276 |
| Bond length RMS Z-score | 0.656 | 0.549 |
| Bond angle RMS Z-score | 1.020 | 0.760 |
| Model quality | ||
| Ramachandran plot normality | -1.082 51 | -0.822 58 |
| Rotamer normality | -0.790 81 | -0.459 86 |
| Coarse packing | -0.219 50 | -0.279 47 |
| Fine packing | -1.543 30 | -1.431 35 |
| Bump severity | 0.004 78 | 0.002 87 |
| Hydrogen bond satisfaction | 0.886 34 | 0.887 35 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 7 |
| Side chains flipped | 0 |
| Waters removed | 44 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |