| Structure-based Design and Synthesis and Biological Evaluation of Peptidomimetic SARS-3CLpro Inhibitors |
| This entry was created with PDB-REDO version 8.10. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 108.325 Å | b: 82.225 Å | c: 53.684 Å | α: 90.00° | β: 104.67° | γ: 90.00° |
| Resolution | 1.90 Å | Reflections | 32745 | Test set | 1631 (5.0%) | ||
| R | 0.2330 | R-free | 0.2750 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.90 Å | Reflections | 32745 | Test set | 1631 (5.0%) | ||
| Twin | false | Radiation damage | 7 | ||||
| PDB-REDO files | |||||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
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| Links | |||||||
| PDBe | RCSB PDB | 3D bionotes | Proteopedia | ||||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.2296 | 0.1895 |
| R-free | 0.2709 | 0.2153 |
| Bond length RMS Z-score | 1.001 | 0.703 |
| Bond angle RMS Z-score | 0.868 | 0.780 |
| Model quality | ||
| Ramachandran plot normality | -2.629 21 | -1.485 42 |
| Rotamer normality | -2.517 41 | -1.167 69 |
| Coarse packing | -0.189 40 | 0.110 54 |
| Fine packing | -1.399 36 | -1.104 49 |
| Bump severity | 0.046 19 | 0.012 51 |
| Hydrogen bond satisfaction | 0.874 24 | 0.885 33 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 5 |
| Side chains flipped | 0 |
| Waters removed | 62 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 38 |
| Residues fitting density worse | 0 |