Table 1. Data-collection results.
Values in parentheses are for the highest resolution shell.
| Compound | Apo | Apo | 3 (co-crystal) |
|---|---|---|---|
| Source | Advanced Photon Source, beamline 17-ID | Canadian Light Source, beamline 08ID-1 | Advanced Photon Source, beamline 17-ID |
| Wavelength | 1.0 | 0.9797 | 1.0 |
| Detector | Pilatus 6M | Rayonix MX-300 | Pilatus 6M |
| Crystal-to-detector distance (mm) | 450 | 280 | 180 |
| Rotation range/image () | 0.2 | 0.75 | 0.2 |
| Total rotation range () | 180 | 180 | 180 |
| Exposure time per image (s) | 0.2 | 0.8 | 0.2 |
| Space group | C2 | C2 | C2 |
| Unit-cell parameters (, ) | a = 171.7, b = 40.0, c = 49.4, = 103.8 | a = 170.3, b = 39.9, c = 50.4, = 104.3 | a = 169.5, b = 39.9, c = 50.5, = 105.3 |
| Mosaicity range () | 0.51.2 | 0.51.4 | 0.30.5 |
| Resolution range () | 47.962.54 (2.682.54) | 502.13 (2.212.13) | 38.771.42 (1.501.42) |
| Total No. of measured reflections | 34058 (5024) | 68682 (18769) | 198458 (60739) |
| Unique reflections | 10775 (1565) | 6839 (1868) | 28611 (8785) |
| Multiplicity | 3.2 (3.2) | 3.7 (3.7) | 3.3 (3.3) |
| Completeness (%) | 98.2 (99.4) | 99.4 (100.0) | 98.5 (98.2) |
| R merge † (%) | 8.4 (43.6) | 7.0 (49.0) | 4.1 (37.5) |
| Mean I/(I) | 8.4 (2.4) | 11.6 (4.0) | 13.0 (2.3) |
| Overall B from Wilson plot (2) | 69 | 48 | 19 |
†
R
merge = 
, where I
i(hkl) is the ith observation of reflection hkl and I(hkl) is the weighted average intensity for all observations i of reflection hkl.