Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Crystal form | Monoclinic | Orthorhombic | Tetragonal |
|---|---|---|---|
| Diffraction source | Rigaku MicroMax-007 HF | Rigaku MicroMax-007 HF | Rigaku MicroMax-007 HF |
| Wavelength (Å) | 1.54187 | 1.54187 | 1.54187 |
| Temperature (K) | 298 | 298 | 100 |
| Detector | Saturn 944+ | Saturn 944+ | Saturn 944+ |
| Crystal-to-detector distance (mm) | 80 | 80 | 100 |
| Rotation range per image (°) | 0.5 | 0.5 | 0.5 |
| Total rotation range (°) | 148, 148, 50, 50 | 150, 150, 150, 90, 157.5, 150, 90, 150 | 90.5 |
| Exposure time per image (s) | 18 | 15 | 10 (3 scans), 30 (2 scans) |
| No. of crystals | 2 | 5 | 1 |
| Space group | P21 | P212121 | P43212 |
| a, b, c (Å) | 59.13, 99.25, 67.49 | 48.92, 111.98, 142.08 | 69.30, 69.30, 166.64 |
| α, β, γ (°) | 90, 103.16, 90 | 90, 90, 90 | 90, 90, 90 |
| Average mosaicity (°) | 0.74 | 0.56 | 0.68 |
| Resolution range (Å) | 49.61–2.40 (2.49–2.40) | 43.97–2.10 (2.16–2.10) | 29.00–1.909 (1.93–1.909) |
| Total No. of reflections | 151331 (1175) | 853540 (3198) | 639242 (5238) |
| No. of unique reflections | 23385 (677) | 41831 (1309) | 30956 (1343) |
| Completeness (%) | 79.0 (22.0) | 90.0 (35.6) | 95.2 (84.6) |
| Multiplicity | 6.5 (1.7) | 20.4 (2.4) | 20.7 (3.9) |
| 〈I/σ(I)〉 | 12.0 (1.8) | 13.0 (0.7) | 12.5 (1.6) |
| R merge | 0.234 (0.749) | 0.209 (0.974) | 0.096 (0.673) |
| R meas (R r.i.m.) | 0.253 (0.993) | 0.214 (1.192) | 0.098 (0.768) |
| R p.i.m. | 0.092 (0.646) | 0.041 (0.670) | 0.020 (0.355) |
| Overall B factor from Wilson plot (Å2) | 48.6 | 36.7 | 28.8 |
| CC1/2 | 0.982 (0.368) | 0.995 (0.222) | 0.999 (0.647) |