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| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741970824 |
| This entry was created with PDB-REDO version 7.34. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.469 Å | b: 52.697 Å | c: 44.537 Å | α: 90.00° | β: 103.06° | γ: 90.00° |
| Resolution | 1.50 Å | Reflections | 40023 | Test set | 1943 (4.9%) | ||
| R | 0.1850 | R-free | 0.2210 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.50 Å | Reflections | 40023 | Test set | 1943 (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 | 0.2046 | 0.2491 |
| R-free | 0.2405 | 0.2772 |
| Bond length RMS Z-score | 0.648 | 0.591 |
| Bond angle RMS Z-score | 1.003 | 0.817 |
| Model quality | ||
| Ramachandran plot normality | -1.085 51 | -0.850 57 |
| Rotamer normality | -0.686 83 | -1.347 71 |
| Coarse packing | -0.160 53 | -0.239 49 |
| Fine packing | -1.467 33 | -1.434 34 |
| Bump severity | 0.002 87 | 0.003 82 |
| Hydrogen bond satisfaction | 0.880 28 | 0.884 32 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 11 |
| Side chains flipped | 0 |
| Waters removed | 34 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 12 |