Table 3. Data collection and processing.
Values in parentheses are for the outermost shell.
| State III | State IV | |
|---|---|---|
| Diffraction source | Rigaku MICROSTAR copper rotating-anode generator | Rigaku MICROSTAR copper rotating-anode generator |
| Wavelength (Å) | 1.5418 | 1.5418 |
| Temperature (K) | 100 | 100 |
| Detector | Rigaku R-AXIS IV++ image plate | Rigaku R-AXIS IV++ image plate |
| Crystal-to-detector distance (mm) | 200 | 200 |
| Rotation range per image (°) | 1 | 1 |
| Total rotation range (°) | 180 | 180 |
| Exposure time per image (s) | 300 | 300 |
| Space group | P21 | P21 |
| a, b, c (Å) | 31.61, 120.21, 61.26 | 30.81, 111.16, 62.74 |
| α, β, γ (°) | 90, 102.92, 90 | 90, 103.07, 90 |
| Mosaicity (°) | 1.06 | 1.84 |
| Resolution range (Å) | 59.71–3.00 (3.16–3.00) | 55.58–2.60 (2.74–2.60) |
| Total No. of reflections | 28708 (3610) | 32753 (4559) |
| No. of unique reflections | 8613 (1168) | 9779 (1328) |
| Completeness† (%) | 96.1 (88.9) | 77.8 (73.2) |
| Multiplicity | 3.3 (3.1) | 3.3 (3.4) |
| 〈I/σ(I)〉 | 10.3 (2.5) | 11.9 (2.5) |
| R r.i.m. | 0.066 (0.532) | 0.061 (0.451) |
| Overall B factor from Wilson plot (Å2) | 85.1 | 60.5 |
†
The state IV crystal was anisotropic, resulting in the low completeness of the diffraction data. Although we tried many crystals, it was difficult to collect a data set with higher completeness.