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| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z509756472 |
| This entry was created with PDB-REDO version 8.07 using the deposited PDB model version 1.5 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.593 Å | b: 52.934 Å | c: 52.934 Å | α: 90.00° | β: 102.96° | γ: 90.00° |
| Resolution | 1.46 Å | Reflections | 41637 | Test set | 1993 (4.8%) | ||
| R | 0.1769 | R-free | 0.2136 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.46 Å | Reflections | 41637 | Test set | 1993 (4.8%) | ||
| Twin | false | Radiation damage | 10 | ||||
| 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 | 0.1851 | 0.1837 |
| R-free | 0.2196 | 0.2194 |
| Bond length RMS Z-score | 1.277 | 0.605 |
| Bond angle RMS Z-score | 0.968 | 0.710 |
| Model quality | ||
| Ramachandran plot normality | -0.464 71 | -0.391 73 |
| Rotamer normality | -0.320 85 | 0.206 92 |
| Coarse packing | 0.558 72 | 0.501 70 |
| Fine packing | -1.469 33 | -1.516 31 |
| Bump severity | 0.003 81 | 0.005 72 |
| Hydrogen bond satisfaction | 0.904 55 | 0.898 47 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 8 |
| Side chains flipped | 0 |
| Waters removed | 44 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |