| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z30932204 |
| 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: 113.118Å b: 52.802Å c: 44.506Å | α: 90.00° β: 103.13° γ: 90.00° | ||
| Resolution | 1.79 Å | Reflections | 24133 | Test set | 1204 (5.0%) |
| R | 0.1673 | R-free | 0.2250 | ||
| According to PDB-REDO | |||||
| Resolution | 1.79 Å | Reflections | 24133 | Test set | 1204 (5.0%) |
| Twin | false | Radiation damage | 11 | ||
| 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 | 0.1902 | 0.1878 |
| R-free | 0.2393 | 0.2399 |
| Bond length RMS Z-score | 1.318 | 0.314 |
| Bond angle RMS Z-score | 0.991 | 0.540 |
| Model quality | ||
| Ramachandran plot normality | -1.134 52 | -0.824 60 |
| Rotamer normality | -1.450 62 | -0.323 85 |
| Coarse packing | 0.473 69 | 0.415 67 |
| Fine packing | -0.456 72 | -0.477 72 |
| MolProbity Clashscore | 10.100 24 | 6.740 39 |
| Hydrogen bond satisfaction | 0.839 11 | 0.838 11 |
| 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 | 0 |
| Residues fitting density worse | 0 |