Table 1.
Statistics for data collection, reduction, and refinement
| Data collection and reduction | |
| Space group | P212121 |
| Unit cell dimension, Å | a = 43.7, b = 77.7, c = 149.2 |
| Total number of reflections | 172,135 |
| Unique reflections | 31,766 |
| Resolution, Å | 2.0 |
| Completeness, % | 84.4 |
| Rmerge % | 11.6 |
| Vm (Å3⋅Da−1) | 2.3 |
| Redundancy | 3.6 |
| Refinement | |
| Number of hexane molecules | 3 |
| Number of water molecules | 236 |
| Resolution range for refinement, Å | 5.0–2.0 |
| Number of reflections in the refinement | 26,956 |
| R/Rfree; % | 18.1/23.6 |
| rms deviation (bond/angle/torsion) | 0.006 Å/1.2°/25.0° |
| Mean B factor (protein/hexane/water), Å | 24.4/51.5/33.6 |