Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Diffraction source | BL14.1, BESSY, Berlin |
| Wavelength (Å) | 0.918 |
| Temperature (K) | 100 |
| Detector | PILATUS3 X 6M |
| Crystal-to-detector distance (mm) | 150 |
| Rotation range per image (°) | 0.1 |
| Total rotation range (°) | 360 |
| Exposure time per image (s) | 0.1 |
| Space group | P21 |
| a, b, c (Å) | 45.53, 58.35, 50.71 |
| α, β, γ (°) | 90.00, 110.79, 90.00 |
| Mosaicity (°) | 0.25 |
| Resolution range (Å) | 42.57–1.11 (1.13–1.11) |
| Total No. of reflections | 641004 |
| No. of unique reflections | 97755 |
| Completeness (%) | 99.9 (99.7) |
| Multiplicity | 6.6 (6.5) |
| 〈I/σ(I)〉 | 9.0 (1.9†) |
| CC1/2 | 99.7 (47.7) |
| Rr.i.m. (%) | 0.083 (0.416) |
| Overall B factor from Wilson plot (Å2) | 4.3 |
†
Meaningful signal, as judged by CC1/2, was observable below a mean I/σ(I) of 2.0 in the outer shell. The resolution at which mean I/σ(I) falls below 2.0 is 1.14 Å.