Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Form 1: centred monoclinic | ||||
|---|---|---|---|---|
| Crystal form | Iodine derivative | Native | Form 2: primitive monoclinic | Form 3: hexagonal |
| Diffraction source | Rotating copper anode (MicroMax-007 HF, Rigaku) | PROXIMA 1, SOLEIL | PROXIMA 1, SOLEIL | PROXIMA 2A, SOLEIL |
| Wavelength (Å) | 1.5418 | 0.97857 | 0.97857 | 0.97910 |
| Temperature (K) | 110 | 100 | 100 | 100 |
| Detector | Image plate (MAR345, MAR Research) | Hybrid photon counting (PILATUS 6M, Dectris) | Hybrid photon counting (PILATUS 6M, Dectris) | Area detector (Q315r CCD, ADSC) |
| Crystal-to-detector distance (mm) | 285.00 | 484.81 | 485.34 | 274.35 |
| Rotation range per image (°) | 1 | 0.2 | 0.2 | 0.5 |
| Total rotation range (°) | 193 | 180 | 180 | 100 |
| Exposure time per image (s) | 1200 | 0.2 | 0.2 | 0.5 |
| Space group | C2 | C2 | P21 | P622 |
| a, b, c (Å) | 82.0, 99.3, 106.0 | 82.3, 99.6, 106.7 | 85.5, 96.5, 121.1 | 132.7, 132.7, 67.6 |
| α, β, γ (°) | 90, 92.96, 90 | 90, 91.95, 90 | 90, 105.2, 90 | 90, 90, 120 |
| Mosaicity (°) | 0.29 | 0.24 | 0.15 | 0.20 |
| Resolution range (Å) | 44.94–2.92 (3.10–2.92) | 45.12–2.50 (2.60–2.50) | 48.23–2.95 (3.07–2.95) | 43.76–2.00 (2.11–2.00) |
| Total No. of reflections | 74051 (11628) | 99658 (10749) | 137503 (15749) | 286178 (40385) |
| No. of unique reflections | 18451 (2931) | 29300 (3278) | 39975 (4485) | 24246 (3460) |
| Completeness (%) | 99.6 (98.7) | 98.4 (97.9) | 99.5 (99.7) | 99.9 (99.6) |
| Mulitplicity | 4.0 (4.0) | 3.4 (3.3) | 3.4 (3.5) | 11.8 (11.7) |
| 〈I/σ(I)〉 | 15.1 (2.0) | 18.2 (2.3) | 17.2 (2.0) | 17.5 (2.5) |
| R meas (%) | 10 (91) | 4 (57) | 6 (76) | 11 (119) |
| Overall B factor from Wilson plot (Å2) | 72.5 | 61.3 | 75.6 | 30.5 |