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| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1220452176 |
| This entry was created with PDB-REDO version 8.20 using the deposited PDB model version 2.5 |
| From original header | |||||
|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 112.090Å b: 52.513Å c: 44.384Å | α: 90.00° β: 102.94° γ: 90.00° | ||
| Resolution | 1.59 Å | Reflections | 33532 | Test set | 1657 (4.9%) |
| R | 0.1895 | R-free | 0.2330 | ||
| According to PDB-REDO | |||||
| Resolution | 1.59 Å | Reflections | 33532 | Test set | 1657 (4.9%) |
| Twin | false | Radiation damage | 8 | ||
| 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 | 0.2116 | 0.2114 |
| R-free | 0.2553 | 0.2536 |
| Bond length RMS Z-score | 1.309 | 0.749 |
| Bond angle RMS Z-score | 0.980 | 0.779 |
| Model quality | ||
| Ramachandran plot normality | -1.424 44 | -1.094 53 |
| Rotamer normality | -1.235 67 | -0.717 78 |
| Coarse packing | 0.608 74 | 0.497 70 |
| Fine packing | -0.427 73 | -0.496 71 |
| MolProbity Clashscore | 5.040 53 | 7.150 37 |
| Hydrogen bond satisfaction | 0.876 26 | 0.879 28 |
| 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 |