Table 1.
X-ray diffraction data collection and refinement statistics
| X-ray diffraction data statistics | |
| Space Group | P 3(1) 2 1 |
| Unit Cell: a, b, c (Å) | 103.4, 103.4, 62.0 |
| Unit Cell: α, β, γ (º) | 90, 90, 120 |
| Resolution range (Å) | 44.76–2.29 (2.37–2.29) |
| Total reflections | 369,869 (36,066) |
| Unique reflections | 17,507 (1708) |
| Multiplicity | 21.1 (21.1) |
| Completeness (%) | 100 (100) |
| I/σ(I) | 16.9 (0.4) |
| Rmerge | 0.147 (13.7) |
| CC1/2 threshold | 0.3 |
| Refinement statistics | |
| Resolution (Å) | 44.76–2.30 |
| Rwork/Rfree | 0.2475/0.2662 |
| Root mean square bonds (Å) | 0.004 |
| Root mean square angles (º) | 0.815 |
| Average B factor (Å2) | 89.6 |
Outer shell statistics are provided in parentheses.