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| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102327 |
| This entry was created with PDB-REDO version 7.36 using the deposited PDB model |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.504 Å | b: 52.706 Å | c: 44.481 Å | α: 90.00° | β: 102.91° | γ: 90.00° |
| Resolution | 1.74 Å | Reflections | 25996 | Test set | 1291 (5.0%) | ||
| R | 0.1830 | R-free | 0.2300 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.74 Å | Reflections | 25996 | Test set | 1291 (5.0%) | ||
| Twin | false | Radiation damage | N/A | ||||
| 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 | 0.1885 | 0.1927 |
| R-free | 0.2331 | 0.2286 |
| Bond length RMS Z-score | 0.660 | 0.367 |
| Bond angle RMS Z-score | 1.005 | 0.647 |
| Model quality | ||
| Ramachandran plot normality | -1.705 35 | -1.211 47 |
| Rotamer normality | -0.902 79 | -0.082 91 |
| Coarse packing | -0.266 48 | -0.264 48 |
| Fine packing | -1.435 34 | -1.396 36 |
| Bump severity | 0.007 67 | 0.010 58 |
| Hydrogen bond satisfaction | 0.895 44 | 0.889 37 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 13 |
| Side chains flipped | 0 |
| Waters removed | 41 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 1 |