Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Diffraction source | SER-CAT 22-ID, APS |
| Wavelength (Å) | 1.0 |
| Temperature (K) | 100 |
| Detector | Dectris EIGER X16M |
| Space group | P21 |
| a, b, c (Å) | 80.91, 49.52, 89.09 |
| α, β, γ (°) | 90, 96.18, 90 |
| Resolution range (Å) | 42.17–2.59 (2.68–2.59) |
| Total No. of reflections | 42494 (874) |
| No. of unique reflections | 17712 (463) |
| Completeness (%) | 75.67 (21.09)† |
| Multiplicity | 2.4 (1.4) |
| CC1/2 | 0.98 (0.76) |
| CC* | 0.99 (0.93) |
| 〈I/σ(I)〉 | 7.39 (1.75)‡ |
| R merge | 0.1201 (0.3697) |
| R meas | 0.1495 (0.5042) |
†
Completeness issues derive from multiple lattice issues in the crystalline sample.
‡
I/σ(I) falls below 2.0 at 2.7 Å resolution. Data were included to 2.6 Å resolution because the CC1/2 value in the highest resolution bin is 0.75, despite it only being 21% complete.