Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Diffraction source | SPring-8 beamline BL32XU |
| Wavelength (Å) | 1.0000 |
| Temperature (K) | 100 |
| Detector | Dectris EIGER X 9M |
| Crystal-to-detector distance (mm) | 210.6 |
| Rotation range per image (°) | 0.1 |
| Exposure time per image (s) | 0.020 |
| Space group | P21 |
| a, b, c (Å) | 23.17, 67.55, 32.79 |
| α, β, γ (°) | 90, 91.65, 90 |
| Resolution range (Å) | 33.78–1.83 (1.94–1.83) |
| Total No. of reflections | 40860 (5098) |
| No. of unique reflections | 8880 (1421) |
| Completeness (%) | 99.1 (98.6) |
| Multiplicity | 4.60 (3.59) |
| 〈I/σ(I)〉 | 5.77 (1.57)† |
| R meage | 0.180 (0.583) |
| R meas | 0.203 (0.682) |
| CC1/2 | 0.981 (0.710)† |
| Overall B factor from Wilson plot (Å2) | 18.79 |
†
The I/σ(I) in the outer shell is 1.57, where CC1/2 reaches 0.710. It falls below 2 in the second outermost shell at 1.94 Å resolution. Analyses of merged CC1/2 correlations between intensity estimates from half-data sets (Karplus & Diederichs, 2015 ▸) were used to influence the high-resolution cutoff for data processing.