Table 1. Data-collection and refinement statistics.
Values in parentheses are for the outer shell.
| No. of crystals | 1 |
| Diffraction source | Australian Synchrotron MX2 |
| X-ray wavelength (Å) | 0.95 |
| Detector | ADSC Quantum 315r |
| Crystal-to-detector distance (mm) | 250 |
| Rotation range per image (°) | 1 |
| Total rotation range (°) | 360 |
| Exposure time per image (s) | 2 |
| Data-collection temperature (K) | 100 |
| Space group | P212121 |
| Unit-cell parameters (Å, °) | a = 58.08, b = 101.00, c = 163.80, α = β = γ = 90 |
| Resolution range (Å) | 3979.00–2.20 (2.27–2.20) |
| Unique reflections | 49839 |
| Total observations | 355630 |
| 〈I/σ(I)〉 | 19.8 (2.1) |
| R merge † | 0.068 (1.21) |
| R meas = R r.i.m. ‡ | 0.073 (1.415) |
| Wilson B factor (Å2) | 41.74 |
| Completeness (%) | 99.9 (100) |
| Mosaicity (°) | 0.18 |
| Multiplicity | 7.3 |
†
R
merge = 
, where Ii(hkl) is the intensity of an individual measurement of the reflection with Miller indices hkl and 〈I(hkl)〉 is the mean intensity of that reflection. Calculated for I > −3σ(I).
‡
R
meas = R
r.i.m. = 
, where I
i(hkl) is the intensity of the ith observation of reflection hkl and 〈I(hkl)〉 is the weighted average intensity of all observations i of reflection hkl. N(hkl) is the multiplicity.