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| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z44592329 |
| This entry was created with PDB-REDO version 7.34. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.267 Å | b: 52.583 Å | c: 44.535 Å | α: 90.00° | β: 102.95° | γ: 90.00° |
| Resolution | 1.58 Å | Reflections | 34609 | Test set | 1714 (5.0%) | ||
| R | 0.1760 | R-free | 0.2150 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.58 Å | Reflections | 34609 | Test set | 1714 (5.0%) | 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 | 0.1848 | 0.2497 |
| R-free | 0.2225 | 0.2848 |
| Bond length RMS Z-score | 0.672 | 0.716 |
| Bond angle RMS Z-score | 1.032 | 0.933 |
| Model quality | ||
| Ramachandran plot normality | -1.133 49 | -1.501 40 |
| Rotamer normality | -1.467 69 | -2.423 50 |
| Coarse packing | -0.180 52 | -0.281 47 |
| Fine packing | -1.514 31 | -1.221 44 |
| Bump severity | 0.009 61 | 0.032 28 |
| Hydrogen bond satisfaction | 0.884 32 | 0.897 46 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 5 |
| Side chains flipped | 0 |
| Waters removed | 155 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 24 |