Table 1. Summary of crystal parameters and data-collection statistics.
Values in parentheses are for the highest resolution shell.
| Type 1 | Type 2 | |
|---|---|---|
| No. of crystals | 1 | 1 |
| Beamline | ESRF ID23-1 | ESRF ID14-1 |
| Wavelength (Å) | 1.000 | 0.933 |
| Detector | CCD | CCD |
| Crystal-to-detector distance (mm) | 241.95 | 239.28 |
| Rotation range per image (°) | 1 | 1 |
| Total rotation range (°) | 120 | 70 |
| Exposure time per image (s) | 2 | 2 |
| Resolution range (Å) | 50–2.0 (2.1–2.0) | 40–2.2 (2.3–2.2) |
| Space group | P212121 | P21 |
| Unit-cell parameters (Å, °) | a = 51.2, b = 84.5, c = 146.3 | a = 47.8, b = 78.5, c = 85.6, β = 101.6 |
| Total No. of measured intensities | 155304 | 60695 |
| Unique reflections | 42991 | 29606 |
| Multiplicity | 3.6 (3.8) | 2.1 (1.9) |
| Mean I/σ(I) | 7.7 (1.6) | 8.3 (2.4) |
| Completeness (%) | 98.1 (98.4) | 95.1 (87.3) |
| Rmerge† | 0.09 | 0.10 |
| Overall B factor from Wilson plot (Å2) | 25.3 | 12.4 |
†
R
merge = 
, where Ii(hkl) is the intensity of the ith observation and 〈I(hkl)〉 is the mean intensity of the reflections.