Table 1. Data-collection and processing statistics.
Values in parentheses are for the highest resolution shell.
| Native | Se peak | |
|---|---|---|
| Beamline | 6C1 (MXII), PAL | 6C1 (MXII), PAL |
| Wavelength (Å) | 1.23985 | 0.97950 |
| Temperature (K) | 100 | 100 |
| Oscillation (°) | 1.0 | 1.0 |
| Total rotation range (°) | 360 | 162 |
| Space group | P212121 | P212121 |
| Unit-cell parameters (Å) | a = 56.74, b = 62.37, c = 103.61 | a = 56.45, b = 62.25, c = 103.43 |
| Resolution limits (Å) | 50.00–1.67 (1.73–1.67) | 50.00–2.06 (2.13–2.06) |
| Total reflections | 456640 | 116766 |
| Unique reflections | 46378 | 23072 |
| Completeness (%) | 95.5 (90.6) | 98.8 (97.4) |
| Rmerge† (%) | 5.8 (30.5) | 7.2 (16.6) |
| 〈I/σ(I)〉 | 35.78 (3.09) | 32.55 (7.74) |
R
merge =
, where Ii(hkl) and 〈I(hkl)〉 are the observed individual and mean intensities of a reflection, respectively.
is the sum over the individual measurements of a reflection and
is the sum over all reflections.