Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Diffraction source | Beamline 5.0.1, ALS |
| Wavelength (Å) | 1.000 |
| Temperature (K) | 100 |
| Detector | PILATUS3 6M 25 Hz |
| Crystal-to-detector distance (mm) | 500 |
| Rotation range per image (°) | 1.0 |
| Total rotation range (°) | 200 |
| Exposure time per image (s) | 1.0 |
| Space group | P2 |
| a, b, c (Å) | 122.25, 81.67, 126.56 |
| α, β, γ (°) | 90, 112.99, 90 |
| Mosaicity (°) | 0.31 |
| Resolution range (Å) | 47.5–3.15 (3.28–3.15) |
| Total No. of reflections | 148165 (16672) |
| No. of unique reflections | 39993 (4489) |
| Completeness (%) | 99.8 (99.8) |
| Multiplicity | 3.7 (3.7) |
| 〈I/σ(I)〉 | 5.9 (0.8)† |
| R r.i.m. | 0.17 (1.30) |
| CC1/2 | 0.99 (0.34) |
| Overall B factor from Wilson plot (Å2) | 89.3 |
†
A cutoff of CC1/2 > 0.3 was used as data below the I/σ(I) cutoff were still valuable and improved the resolution, as discussed in the text.