| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z217038356 |
| 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: 111.967Å b: 52.499Å c: 44.563Å | α: 90.00° β: 102.92° γ: 90.00° | ||
| Resolution | 1.43 Å | Reflections | 44145 | Test set | 2146 (4.9%) |
| R | 0.1820 | R-free | 0.2154 | ||
| According to PDB-REDO | |||||
| Resolution | 1.43 Å | Reflections | 44145 | Test set | 2146 (4.9%) |
| Twin | false | Radiation damage | 22 | ||
| 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 | 0.1937 | 0.1906 |
| R-free | 0.2301 | 0.2318 |
| Bond length RMS Z-score | 1.282 | 0.470 |
| Bond angle RMS Z-score | 1.008 | 0.647 |
| Model quality | ||
| Ramachandran plot normality | -0.847 60 | -0.684 64 |
| Rotamer normality | -0.902 74 | 0.026 90 |
| Coarse packing | 0.507 70 | 0.495 70 |
| Fine packing | -0.445 73 | -0.450 72 |
| MolProbity Clashscore | 4.630 57 | 4.420 59 |
| Hydrogen bond satisfaction | 0.879 28 | 0.881 29 |
| 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 |