Table 1. Experimental setup and statistics of data collection and processing.
Space group | P212121 |
Radiation source | National Research Center ‘Kurchatov Institute’ |
Unit-cell parameters (Å) | a = 76.950, b = 85.600, c = 105.960 |
Temperature (K) | 100 |
Wavelength (Å) | 0.800 |
Crystal-to-detector distance (mm) | 410 |
Oscillation range (°) | 0.5 |
Mosaicity (°) | 0.20 |
No. of frames | 720 |
Resolution limit (Å) | 29.26–3.02 (3.20–3.02) |
Total reflections | 68411 (10505) |
Molecules per asymmetric unit | 1 |
Solvent content (%) | 55 |
Independent reflections | 13339 (2121) |
Average I/σ(I) | 14.19 (1.75) |
Completeness (%) | 93.3 (94.0) |
R merge | 0.10 (0.66) |