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Crystal structure of SARS coronavirus 3CL protease inhibitor complex |
This entry was created with PDB-REDO version 7.29. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 109.029 Å | b: 81.160 Å | c: 53.289 Å | α: 90.00° | β: 104.73° | γ: 90.00° |
Resolution | 1.93 Å | Reflections | 32132 | Test set | 1562 (4.9%) | ||
R | 0.2050 | R-free | 0.2490 | ||||
According to PDB-REDO | |||||||
Resolution | 1.93 Å | Reflections | 32132 | Test set | 1562 (4.9%) | ||
Twin | false | Radiation damage | N/A | ||||
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 | 0.2158 | 0.1724 |
R-free | 0.2523 | 0.2115 |
Bond length RMS Z-score | 0.286 | 0.711 |
Bond angle RMS Z-score | 0.659 | 0.876 |
Model quality | ||
Ramachandran plot normality | -1.459 41 | -0.413 70 |
Rotamer normality | -2.946 41 | -2.393 50 |
Coarse packing | -0.948 18 | -0.817 22 |
Fine packing | -1.830 19 | -1.378 37 |
Bump severity | 0.008 64 | 0.018 42 |
Hydrogen bond satisfaction | 0.868 20 | 0.878 27 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 8 |
Side chains flipped | 0 |
Waters removed | 32 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 78 |
Residues fitting density worse | 0 |