This entry is not up to date with the most recent version of PDB-REDO.
Please log in
to request an update.
| Structure-based Design and Synthesis and Biological Evaluation of Peptidomimetic SARS-3CLpro Inhibitors |
| This entry was created with PDB-REDO version 7.00. |
| 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 |
| PDB-REDO files | |||||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
|||||
| Links | |||||||
| PDBe | RCSB PDB | 3D bionotes | Proteopedia | ||||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.2292 | 0.1826 |
| R-free | 0.2698 | 0.2119 |
| Bond length RMS Z-score | 0.577 | 0.780 |
| Bond angle RMS Z-score | 0.714 | 0.858 |
| Model quality | ||
| Ramachandran plot normality | -1.568 30 | -0.704 53 |
| Rotamer normality | -3.235 19 | -1.811 44 |
| Coarse packing | -0.730 N/A | -0.500 N/A |
| Fine packing | -1.349 34 | -1.010 51 |
| Bump severity | 0.046 30 | 0.026 50 |
| Hydrogen bond satisfaction | 0.880 33 | 0.885 37 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 5 |
| Side chains flipped | 0 |
| Waters removed | 44 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 150 |
| Residues fitting density worse | 0 |