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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 | |||||||
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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) |
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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 |