Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell.
| Hexa, T = 100 K | Ortho, T = 100 K | Ortho, T = 298 K | |
|---|---|---|---|
| Space group | P6122 | P212121 | P212121 |
| Unit-cell parameters | |||
| a (Å) | 91.702 | 58.175 | 58.473 |
| b (Å) | 91.702 | 88.075 | 89.888 |
| c (Å) | 168.716 | 123.194 | 125.278 |
| Asymmetric unit | αβ dimer | α2β2 tetramer | α2β2 tetramer |
| Resolution range (Å) | 30–1.49 (1.53–1.49) | 50–1.45 (1.50–1.45) | 50–2.05 (2.12–2.05) |
| No. of total reflections | 212199 | 384398 | 108997 |
| No. of unique reflections | 66710 | 109738 | 40284 |
| Completeness (%) | 96.4 (92.5) | 97.3 (90.8) | 95.2 (95.2) |
| Multiplicity | 3.2 (2.6) | 3.5 (2.5) | 2.7 (2.6) |
| Rmerge (%) | 0.095 (0.440) | 0.075 (0.384) | 0.095 (0.580) |
| I/σ(I) | 8.0 (2.1) | 37.5 (3.3) | 7.4 (2.2) |
| Rp.i.m. (%) | 0.057 (0.295) | 0.039 (0.284) | 0.075 (0.400) |
| B value from Wilson plot (A2) | 23.8 | 16.1 | 34.1 |