Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell.
| No. of crystals | 1 |
| Beamline | MX14.2, BESSY |
| Wavelength (Å) | 0.918 |
| Detector | MAR Mosaic 225 |
| Crystal-to-detector distance (mm) | 250 |
| Rotation range per image (°) | 0.5 |
| Total rotation range (°) | 200 |
| Exposure time per image (s) | 6 |
| Resolution range (Å) | 50.00–2.40 (2.44–2.40) |
| Space group | P21 |
| Unit-cell parameters (Å, °) | a = 82.9, b = 60.6, c = 135.4, α = γ = 90.0, β = 96.5 |
| Total No. of measured intensities† | 279104 (9115) |
| No. of unique reflections | 56096 (2532) |
| Multiplicity | 4.9 (3.6) |
| Average I/σ(I) | 23.1 (2.8) |
| Completeness (%) | 98.8 (90.1) |
| Rmerge‡ (%) | 6.3 (35.1) |
| Overall B factor from Wilson plot (Å2) | 43.4 |
The criterion used for observed reflections was I/σ(I) > 0.
R
merge = 100 ×
, where I
i(hkl) is an individual intensity of the ith observation of reflection hkl and 〈I(hkl)〉 is the average intensity of reflection hkl with summation over all data.