Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Apo VatD | VatDFOB | |
|---|---|---|
| Diffraction source | BL38B1, SPring-8 | Rigaku FR-E+ |
| Wavelength () | 1.0000 | 1.54 |
| Temperature (K) | 100 | 100 |
| Detector | ADSC Quantum 315r CCD | R-AXIS VII |
| Crystal-to-detector distance (mm) | 320 | 115 |
| Rotation range per image () | 1 | 0.5 |
| Total rotation range () | 180 | 180 |
| Exposure time per image (s) | 30 | 360 |
| Space group | P6422 | P21 |
| a, b, c () | 151.76, 151.76, 76.14 | 34.80, 57.90, 62.70 |
| , , () | 90, 90, 120 | 90, 95, 90 |
| Mosaicity () | 0.3 | 0.3 |
| Resolution range () | 50.02.60 (2.692.60) | 26.31.85 (1.921.85) |
| Total No. of reflections | 98928 | 72517 |
| No. of unique reflections | 59929 | 20814 |
| Completeness (%) | 100 (100) | 97.6 (95.4) |
| Multiplicity | 5.8 (5.7) | 3.48 (3.32) |
| I/(I) | 13.6 (3.7) | 10.6 (2.4) |
| R merge † | 0.061 (0.379) | 0.085 (0.413) |
| Overall B factor from Wilson plot (2) | 37.9 | 22.2 |
†
R
merge = 
, where Ii(hkl) is the ith measurement of reflection hkl and I(hkl) is the weighted mean of all measurements of reflection hkl.