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| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434856 |
| This entry was created with PDB-REDO version 7.36. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 113.646 Å | b: 53.228 Å | c: 44.405 Å | α: 90.00° | β: 102.99° | γ: 90.00° |
| Resolution | 1.82 Å | Reflections | 23219 | Test set | 1163 (5.0%) | ||
| R | 0.1830 | R-free | 0.2400 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.82 Å | Reflections | 23219 | Test set | 1163 (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 | 0.1881 | 0.1917 |
| R-free | 0.2427 | 0.2351 |
| Bond length RMS Z-score | 0.665 | 0.369 |
| Bond angle RMS Z-score | 1.022 | 0.644 |
| Model quality | ||
| Ramachandran plot normality | -1.768 34 | -1.395 43 |
| Rotamer normality | -1.651 65 | -0.452 86 |
| Coarse packing | -0.376 42 | -0.335 44 |
| Fine packing | -1.721 23 | -1.397 36 |
| Bump severity | 0.011 56 | 0.006 70 |
| Hydrogen bond satisfaction | 0.894 43 | 0.902 53 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 7 |
| Side chains flipped | 0 |
| Waters removed | 74 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |