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| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102974 |
| This entry was created with PDB-REDO version 7.34. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 111.969 Å | b: 52.541 Å | c: 44.676 Å | α: 90.00° | β: 103.08° | γ: 90.00° |
| Resolution | 1.90 Å | Reflections | 19552 | Test set | 1005 (5.1%) | ||
| R | 0.2100 | R-free | 0.2770 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.90 Å | Reflections | 19552 | Test set | 1005 (5.1%) | 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 | 0.2217 | 0.2374 |
| R-free | 0.2842 | 0.2802 |
| Bond length RMS Z-score | 0.651 | 0.337 |
| Bond angle RMS Z-score | 1.001 | 0.609 |
| Model quality | ||
| Ramachandran plot normality | -3.296 14 | -2.914 17 |
| Rotamer normality | -2.283 52 | -1.307 72 |
| Coarse packing | -0.494 36 | -0.530 35 |
| Fine packing | -1.693 24 | -1.642 26 |
| Bump severity | 0.014 49 | 0.003 82 |
| Hydrogen bond satisfaction | 0.875 25 | 0.879 28 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 9 |
| Side chains flipped | 0 |
| Waters removed | 72 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |