Table 1. Diffraction data statistics.
Values in parentheses are for the highest resolution shell.
| Data set | Native | SeMet |
|---|---|---|
| Wavelength (Å) | 1.5418 | 0.9794 |
| Space group | P212121 | P212121 |
| Unit-cell parameters (Å) | a = 44.34, b = 75.55, c = 88.02 | a = 44.55, b = 75.70, c = 92.66 |
| Resolution (Å) | 35.07–1.90 (1.97–1.90) | 58.82–1.99 (2.07–1.99) |
| Unique reflections | 23386 | 10598 |
| Redundancy | 6.92 (5.80) | 6.5 (5.6) |
| Completeness (%) | 97.3 (89.4) | 97.1 (96.8) |
| Rmerge (%)† | 5.5 (14.4) | 9.6 (37.9) |
| I/σ(I) | 20.8 (10.2) | 17.4 (3.0) |
R
merge =
, where I
i(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the mean intensity of all symmetry-related reflections.