| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169 |
| 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: 113.202Å b: 53.196Å c: 44.535Å | α: 90.00° β: 103.21° γ: 90.00° | ||
| Resolution | 1.71 Å | Reflections | 27759 | Test set | 1382 (5.0%) |
| R | 0.1853 | R-free | 0.2377 | ||
| According to PDB-REDO | |||||
| Resolution | 1.71 Å | Reflections | 27759 | Test set | 1382 (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 | 0.1923 | 0.1942 |
| R-free | 0.2416 | 0.2408 |
| Bond length RMS Z-score | 1.304 | 0.413 |
| Bond angle RMS Z-score | 0.998 | 0.626 |
| Model quality | ||
| Ramachandran plot normality | -1.292 47 | -0.858 59 |
| Rotamer normality | -1.443 63 | -0.880 75 |
| Coarse packing | 0.338 64 | 0.329 64 |
| Fine packing | -0.714 64 | -0.719 64 |
| MolProbity Clashscore | 6.110 44 | 4.630 57 |
| Hydrogen bond satisfaction | 0.874 24 | 0.872 23 |
| 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 |