| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1271660837 |
| 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: 112.489Å b: 52.630Å c: 44.593Å | α: 90.00° β: 102.98° γ: 90.00° | ||
| Resolution | 1.48 Å | Reflections | 40538 | Test set | 2001 (4.9%) |
| R | 0.1833 | R-free | 0.2235 | ||
| According to PDB-REDO | |||||
| Resolution | 1.48 Å | Reflections | 40538 | Test set | 2001 (4.9%) |
| Twin | false | Radiation damage | 33 | ||
| 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 | 0.1907 | 0.1944 |
| R-free | 0.2307 | 0.2318 |
| Bond length RMS Z-score | 1.292 | 0.565 |
| Bond angle RMS Z-score | 0.996 | 0.687 |
| Model quality | ||
| Ramachandran plot normality | -0.924 58 | -0.826 60 |
| Rotamer normality | -0.254 86 | 0.138 91 |
| Coarse packing | 0.532 71 | 0.489 70 |
| Fine packing | -0.475 72 | -0.370 75 |
| MolProbity Clashscore | 5.480 49 | 5.270 51 |
| Hydrogen bond satisfaction | 0.877 26 | 0.878 27 |
| 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 |