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Complex structure of SARS-CoV 3CL protease with TG-0204998 |
This entry was created with PDB-REDO version 7.00. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 108.560 Å | b: 81.370 Å | c: 53.230 Å | α: 90.00° | β: 104.61° | γ: 90.00° |
Resolution | 1.93 Å | Reflections | 30957 | Test set | 1527 (4.9%) | ||
R | 0.2350 | R-free | 0.2640 | ||||
According to PDB-REDO | |||||||
Resolution | 1.93 Å | Reflections | 30957 | Test set | 1527 (4.9%) | 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 | 0.2341 | 0.1947 |
R-free | 0.2654 | 0.2280 |
Bond length RMS Z-score | 0.782 | 0.755 |
Bond angle RMS Z-score | 0.935 | 0.866 |
Model quality | ||
Ramachandran plot normality | -2.132 21 | -0.756 52 |
Rotamer normality | -3.760 12 | -1.732 46 |
Coarse packing | -0.949 N/A | -0.752 N/A |
Fine packing | -1.645 21 | -1.269 38 |
Bump severity | 0.010 79 | 0.003 95 |
Hydrogen bond satisfaction | 0.866 25 | 0.854 19 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 8 |
Side chains flipped | 0 |
Waters removed | 42 |
Peptides flipped | 0 |
Chiralities fixed | 1 |
Residues fitting density better | 133 |
Residues fitting density worse | 1 |