Table 3. Data-collection and processing statistics.
Values in parentheses are for the outer shell.
| Data set | In-house | Synchrotron | Merged |
|---|---|---|---|
| Diffraction source | Rigaku MicroMax-007 HF | P13, PETRA III | — |
| Wavelength (Å) | 1.5418 | 0.97731 | — |
| Temperature (K) | 100 | 100 | — |
| Detector | Rayonix MAR345 | Dectris Pilatus 6M-F | — |
| Crystal-to-detector distance (mm) | 130 | 293 | — |
| Rotation range per image (°) | 1 | 0.2 | — |
| Total rotation range (°) | 180 | 360 | — |
| Exposure time per image (s) | 900 | 0.1 | — |
| Space group | P1 | ||
| a, b, c (Å) | 50.11, 79.29, 93.10 | 50.20, 79.61, 93.32 | |
| α, β, γ (°) | 96.09, 103.23, 105.46 | 94.79, 103.31, 105.56 | |
| Mosaicity (°) | 0.1 | ||
| Resolution range (Å) | 20.6–1.90 (2.02–1.90) | 46.7–1.65 (1.75–1.65) | 46.7–1.65 (1.75–1.65) |
| Total No. of reflections | 194409 (30017) | 555250 (88301) | 745728 (88882) |
| No. of unique reflections | 96757 (14985) | 146156 (23393) | 154186 (23289) |
| Completeness (%) | 92.6 (88.7) | 90.1 (89.0) | 95.7 (89.2) |
| Multiplicity | 2.0 (2.0) | 3.8 (3.8) | 4.8 (3.8) |
| 〈I/σ(I)〉 | 10.35 (1.49) | 11.74 (1.72) | 9.19 (1.96) |
| R meas | 0.094 (0.819) | 0.070 (0.779) | 0.115 (0.757) |
| CC1/2 | 99.7 (63.6) | 99.8 (74.1) | 99.7 (76.2) |
| Overall B factor from Wilson plot (Å2) | 23.0 | 22.4 | 22.9 |