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| PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z45617795 |
| This entry was created with PDB-REDO version 8.20 using the deposited PDB model version 1.6 |
| From original header | |||||
|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.463Å b: 52.731Å c: 44.299Å | α: 90.00° β: 102.81° γ: 90.00° | ||
| Resolution | 1.65 Å | Reflections | 30223 | Test set | 1501 (5.0%) |
| R | 0.1794 | R-free | 0.2367 | ||
| According to PDB-REDO | |||||
| Resolution | 1.65 Å | Reflections | 30223 | Test set | 1501 (5.0%) |
| Twin | false | Radiation damage | 22 | ||
| PDB-REDO files | |||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
|||
| Links | |||||
| PDBe | RCSB PDB | Proteopedia | |||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.2350 | 0.2013 |
| R-free | 0.2614 | 0.2430 |
| Bond length RMS Z-score | 1.374 | 0.431 |
| Bond angle RMS Z-score | 1.023 | 0.605 |
| Model quality | ||
| Ramachandran plot normality | -1.690 37 | -0.816 61 |
| Rotamer normality | -1.675 57 | -0.307 85 |
| Coarse packing | 0.425 67 | 0.497 70 |
| Fine packing | -0.437 73 | -0.365 75 |
| MolProbity Clashscore | 6.960 38 | 5.060 52 |
| Hydrogen bond satisfaction | 0.875 25 | 0.879 28 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | N/A |
| Side chains built | 0 |
| Waters removed | N/A |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 32 |
| Residues fitting density worse | 0 |