Table 1 TaHeR data collection and processing.
Sample name (PDB: ID) | TaHeR (PDB: 7u55) |
|---|---|
Data collection | |
Number of crystals | 1 |
Diffraction source | APS beamline 23-ID-B |
Wavelength (Å) | 1.0331 |
Temperature (K) | 100 |
Detector | Dectris Eiger 16 M |
Crystal-detector distance (mm) | 300 |
Rotation range per image (°) | 0.2 |
Total rotation range (°) | 90 |
Exposure time per image (s) | 0.2 |
Space group | P21212 |
a, b, c (Å) | 89.85, 47.97, 56.69 |
α, β, γ (°) | 90, 90, 90 |
Resolution range (Å) | 47.94–1.97 (2.02–1.97) |
Total no. of reflections | 55,049 (2440) |
No. of unique reflections | 16,754 (1100) |
Completeness (%) | 94.4 (89.2) |
Redundancy | 3.3 (2.2) |
〈I/σ(I)〉 | 4.3 (1.3) |
CC 1/2 | 0.98 (0.72) |
Rmerge | 0.13 (0.52) |
Overall B factor from Wilson plot (Å2) | 22.85 |
Refinement statistics | |
Resolution range (Å) | 47.94–1.97 (2.04–1.97) |
Completeness (%) | 93.3 (90.1) |
No. of reflections, working set | 16,733 (1583) |
No. of reflections, test set | 1671 (158) |
Rwork/Rfree | 0.198/0.223 |
No. of non-H atoms | 2096 |
Protein | 2025 |
Ligand | 34 |
Water | 37 |
R.M.S. deviations | |
Bonds (Å) | 0.008 |
Angles (°) | 1.05 |
Average B factors (Å2) | 28.26 |
Macromolecules | 28.23 |
Ligand | 24.42 |
Water | 33.85 |
Ramachandran plot | |
Most favored (%) | 98.77 |
Allowed (%) | 1.23 |
Outlier (%) | 0.00 |
