Table 1. X-ray data-collection and processing statistics.
Values in parentheses are for the outermost resolution shell.
| SeMet peak | SeMet inflection | SeMet remote | |
|---|---|---|---|
| Data collection | |||
| Wavelength (Å) | 0.9794 | 0.9795 | 0.9494 |
| Resolution (Å) | 40–2.90 (2.98–2.90) | 40–2.92 (3.03–2.92) | 40–3.00 (3.10–3.00) |
| Space group | P6222 | P6222 | P6222 |
| Unit-cell parameters | |||
| a = b (Å) | 74.480 | 74.489 | 74.503 |
| c (Å) | 173.64 | 173.65 | 173.71 |
| α = β (°) | 90 | 90 | 90 |
| γ (°) | 120 | 120 | 120 |
| Total reflections | 260454 (20594) | 254334 (28333) | 235619 (23782) |
| Unique reflections | 11865 (886) | 11613 (1220) | 10726 (1023) |
| Multiplicity | 21.6 (23.2) | 21.9 (23.2) | 21.9 (23.2) |
| 〈I/σ(I)〉 | 26.89 (5.09) | 27.95 (5.74) | 27.22 (5.69) |
| Completeness (%) | 99.1 (100) | 99.0 (100) | 99.2 (100) |
| R merge † (%) | 8.0 (90.8) | 7.9 (80.7) | 8.1 (86.5) |
| Phasing | |||
| No. of SeMet sites | 4 | ||
| Figure of merit (phenix.autosol) | 0.58 | ||
†
R
merge = 
, where Ii(hkl) is the observed intensity and 〈I(hkl)〉 is the average intensity for multiple measurements.