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| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z3241250482 |
| 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: 112.225Å b: 52.701Å c: 44.634Å | α: 90.00° β: 102.89° γ: 90.00° | ||
| Resolution | 1.74 Å | Reflections | 26161 | Test set | 1302 (5.0%) |
| R | 0.1776 | R-free | 0.2306 | ||
| According to PDB-REDO | |||||
| Resolution | 1.74 Å | Reflections | 26161 | Test set | 1302 (5.0%) |
| Twin | false | Radiation damage | 5 | ||
| 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 | 0.1867 | 0.1935 |
| R-free | 0.2370 | 0.2400 |
| Bond length RMS Z-score | 1.304 | 0.452 |
| Bond angle RMS Z-score | 0.990 | 0.619 |
| Model quality | ||
| Ramachandran plot normality | -1.466 43 | -1.102 53 |
| Rotamer normality | -0.997 72 | -0.069 89 |
| Coarse packing | 0.524 71 | 0.434 68 |
| Fine packing | -0.562 69 | -0.441 73 |
| MolProbity Clashscore | 5.280 50 | 4.440 59 |
| Hydrogen bond satisfaction | 0.878 27 | 0.869 21 |
| 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 |