Table 2. Data-collection statistics.
Values in parentheses are for the outer shell.
| Diffraction source | I04-1, DLS |
| Wavelength (Å) | 0.93 |
| Temperature (K) | 100 |
| Detector | PILATUS 6M-F |
| Crystal-to-detector distance (mm) | 254.2 |
| Rotation range per image (°) | 0.1 |
| Total rotation range (°) | 180 |
| Exposure time per image (s) | 0.0375 |
| Space group | P21 |
| a, b, c (Å) | 43.83, 88.97, 72.66 |
| α, β, γ (°) | 90, 95.22, 90 |
| Mosaicity (°) | 0.11 |
| Resolution range (Å) | 33.52–1.25 (1.27–1.25) |
| Total No. of reflections | 457639 (14559) |
| No. of unique reflections | 149344 (6813) |
| Completeness (%) | 98 (91) |
| CC1/2 † | 0.998 (0.79) |
| Multiplicity | 3.1 (2.1) |
| 〈I/σ(I)〉 | 13.1 (2.9) |
| R merge | 0.044 (0.28) |
| R r.i.m. ‡ | 0.052 (0.34) |
| Overall B factor from Wilson plot (Å2) | 5.1 |
†
CC1/2 values for I mean are calculated by splitting the data randomly into two half data sets.
‡
Estimated R
r.i.m. = R
merge[N/(N − 1)]1/2, where N is the data multiplicity, and R
merge is defined as 
, where I(hkl) is the intensity of the reflection.