| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102274 |
| 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: 111.565Å b: 52.545Å c: 44.523Å | α: 90.00° β: 102.78° γ: 90.00° | ||
| Resolution | 1.68 Å | Reflections | 28661 | Test set | 1417 (4.9%) |
| R | 0.1808 | R-free | 0.2265 | ||
| According to PDB-REDO | |||||
| Resolution | 1.68 Å | Reflections | 28661 | Test set | 1417 (4.9%) |
| Twin | false | Radiation damage | 47 | ||
| PDB-REDO files | |||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
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| Links | |||||
| PDBe | RCSB PDB | Proteopedia | |||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.1929 | 0.1848 |
| R-free | 0.2343 | 0.2303 |
| Bond length RMS Z-score | 1.260 | 0.655 |
| Bond angle RMS Z-score | 0.978 | 0.740 |
| Model quality | ||
| Ramachandran plot normality | -1.118 52 | -0.954 57 |
| Rotamer normality | -1.222 67 | -0.699 78 |
| Coarse packing | 0.596 74 | 0.521 71 |
| Fine packing | -0.482 72 | -0.605 68 |
| MolProbity Clashscore | 5.430 49 | 7.240 36 |
| Hydrogen bond satisfaction | 0.861 18 | 0.858 16 |
| 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 | 1 |
| Residues fitting density worse | 0 |