Table 2. Data-collection and processing statistics (orthorhombic crystal form).
Values in parentheses are for the highest resolution shell.
| Compound | Apo | Vanadate | 1 (soak) | 1 (cocrystal) |
|---|---|---|---|---|
| Source | † | ‡ | ‡ | † |
| Wavelength | 1.54178 | 1.0 | 1.0 | 1.54178 |
| Detector | Rigaku Saturn92 | ADSC Q210 | ADSC Q210 | Rigaku Saturn92 |
| Crystal-to-detector distance (mm) | 50 | 200 | 200 | 55 |
| Rotation range/image (°) | 0.5 | 0.5 | 0.5 | 0.5 |
| Total rotation range (°) | 180 | 180 | 180 | 180 |
| Exposure time per image (s) | 30 | 10 | 10 | 60 |
| Space group | P212121 | P212121 | P212121 | P212121 |
| Unit-cell parameters (Å, °) | a = 74.9, b = 79.5, c = 123.9 | a = 74.9, b = 77.7, c = 123.7 | a = 74.9, b = 82.3, c = 126.8 | a = 74.9, b = 82.5, c = 127.0 |
| Mosaicity range (°) | 0.6–0.7 | 0.8–1.7 | 0.1–0.3 | 0.5–0.8 |
| Resolution range (Å) | 50–2.1 (2.18–2.10) | 50–2.1 (2.18–2.10) | 50–2.1 (2.18–2.10) | 50–2.5 (2.59–2.50) |
| Total No. of measured reflections§ | 282477 (≥18843) | 254533 (≥21305) | 336283 (≥29754) | 186734 (≥16916) |
| Unique reflections | 43827 (4260) | 39702 (3912) | 46575 (4546) | 27695 (2755) |
| Multiplicity | 6.4 (4.7) | 6.4 (5.9) | 7.2 (7.3) | 6.7 (6.6) |
| Completeness (%) | 99.8 (99.0) | 94.2 (94.8) | 99.9 (100) | 99.4 (100) |
| Rmerge¶ (%) | 10.4 (46.3) | 13.6 (40.3) | 8.7 (57.8) | 9.9 (5.95) |
| Mean I/σ(I) | 18.8 (3.2) | 11.6 (4.0) | 21.5 (3.7) | 18.4 (3.3) |
| Overall B from Wilson plot (Å2) | 28 | 42 | 33 | 56 |
†
Rigaku FR-E running at 45 kV and 45 mA and equipped with Rigaku MicroMax confocal optics.
‡
Beamline 17-ID (IMCA-CAT) at the Advanced Photon Source at Argonne National Laboratory, Argonne, Illinois, USA as configured in 2005–2006.
§
If any reflections are measured more than four times then one cannot extract from HKL-2000 output the total number of measured reflections in a shell but merely a lower limit, hence the use of the ≥ sign.
¶
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.