| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169 |
| This entry was created with PDB-REDO version 8.13 using the deposited PDB model version 1.5 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 113.202 Å | b: 53.196 Å | c: 44.535 Å | α: 90.00° | β: 103.21° | γ: 90.00° |
| Resolution | 1.71 Å | Reflections | 27759 | Test set | 1382 (5.0%) | ||
| R | 0.1853 | R-free | 0.2377 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.71 Å | Reflections | 27759 | Test set | 1382 (5.0%) | ||
| Twin | false | Radiation damage | 34 | ||||
| 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 | 0.1928 | 0.1913 |
| R-free | 0.2415 | 0.2387 |
| Bond length RMS Z-score | 1.304 | 0.403 |
| Bond angle RMS Z-score | 0.998 | 0.623 |
| Model quality | ||
| Ramachandran plot normality | -1.292 47 | -0.934 57 |
| Rotamer normality | -1.443 63 | -0.966 73 |
| Coarse packing | 0.338 64 | 0.298 62 |
| Fine packing | -0.714 64 | -0.671 66 |
| Bump severity | 0.006 68 | 0.006 68 |
| Hydrogen bond satisfaction | 0.874 24 | 0.875 25 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 7 |
| Side chains flipped | 0 |
| Waters removed | 63 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |