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| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102241 |
| This entry was created with PDB-REDO version 7.34. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.568 Å | b: 52.860 Å | c: 44.490 Å | α: 90.00° | β: 102.90° | γ: 90.00° |
| Resolution | 1.72 Å | Reflections | 26954 | Test set | 1330 (4.9%) | ||
| R | 0.1900 | R-free | 0.2410 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.72 Å | Reflections | 26954 | Test set | 1330 (4.9%) | 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 | 0.1990 | 0.2029 |
| R-free | 0.2487 | 0.2441 |
| Bond length RMS Z-score | 0.658 | 0.439 |
| Bond angle RMS Z-score | 1.020 | 0.717 |
| Model quality | ||
| Ramachandran plot normality | -1.739 35 | -1.580 38 |
| Rotamer normality | -1.169 74 | -0.301 89 |
| Coarse packing | -0.260 48 | -0.272 48 |
| Fine packing | -1.522 31 | -1.493 32 |
| Bump severity | 0.007 67 | 0.006 70 |
| Hydrogen bond satisfaction | 0.895 44 | 0.882 30 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 8 |
| Side chains flipped | 0 |
| Waters removed | 36 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |