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| PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z1367324110 |
| This entry was created with PDB-REDO version 7.34. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 113.780 Å | b: 53.490 Å | c: 44.450 Å | α: 90.00° | β: 101.70° | γ: 90.00° |
| Resolution | 1.95 Å | Reflections | 19192 | Test set | 985 (5.1%) | ||
| R | 0.1820 | R-free | 0.2490 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.95 Å | Reflections | 19192 | Test set | 985 (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 | 0.2079 | 0.2080 |
| R-free | 0.2461 | 0.2589 |
| Bond length RMS Z-score | 0.674 | 0.544 |
| Bond angle RMS Z-score | 1.041 | 0.775 |
| Model quality | ||
| Ramachandran plot normality | -2.474 22 | -2.788 18 |
| Rotamer normality | -2.713 45 | -2.744 44 |
| Coarse packing | -0.322 45 | -0.353 43 |
| Fine packing | -1.588 28 | -1.234 43 |
| Bump severity | 0.009 61 | 0.006 70 |
| Hydrogen bond satisfaction | 0.867 20 | 0.877 26 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 4 |
| Side chains flipped | 0 |
| Waters removed | 143 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 1 |
| Residues fitting density worse | 0 |