Table 3. Data-collection and processing statistics.
Values in parentheses are for the outer shell.
| No. of crystals | 1 |
| X-ray source | MX2, LNLS |
| Wavelength (Å) | 1.459 |
| Temperature (K) | 100 |
| Detector | MAR Mosaic 225 CCD |
| Crystal-to-detector distance (mm) | 80 |
| Rotation range per image (°) | 1 |
| Total rotation range (°) | 110 |
| Exposure time per image (s) | 1.2 |
| Resolution range (Å) | 22.02–1.95 (2.00–1.95) |
| Space group | I23 |
| Unit-cell parameters (Å) | a = b = c = 88.07 |
| Average mosaicity (°) | 0.52 |
| Total No. of measured intensities | 110969 |
| Total No. of unique reflections | 8435 |
| Completeness (%) | 99.9 (99.9) |
| Multiplicity | 13.2 (13.0) |
| CC1/2 (%) | 99.6 (58.5) |
| Mean I/σ(I) | 11.3 (1.9) |
| R merge † (%) | 0.219 (1.645) |
| R p.i.m. ‡ (%) | 0.063 (0.473) |
†
R
merge = 
, where Ii(hkl) is the intensity of the ith observation and 〈I(hkl)〉 is the weighted average intensity for all observations.
‡
R
p.i.m. = 
, where Ii(hkl) is the intensity of the ith observation, 〈I(hkl)〉 is the weighted average intensity for all observations and N(hkl) is the multiplicity of reflection hkl.