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 | |||||||
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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 | 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 | |
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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 |