Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Diffraction source | 17-ID, APS |
| Wavelength () | 1.0 |
| Temperature (K) | 100 |
| Detector | MAR 165 CCD |
| Crystal-to-detector distance (mm) | 150 |
| Rotation range per image () | 1.0 |
| Total rotation range () | 180 |
| Exposure time per image (s) | 4 |
| Space group | P212121 |
| a, b, c () | 84.3, 87.3, 107.1 |
| , , () | 90, 90, 90 |
| Mosaicity () | 0.4 |
| Resolution range () | 503.00 (3.113.00) |
| Total No. of reflections† | 122106 (10836) |
| No. of unique reflections | 16742 (1639) |
| Completeness (%) | 99.8 (100.0) |
| Multiplicity | 7.3 (7.5) |
| I/(I) | 20.8 (6.4) |
| R r.i.m. ‡ | 0.099 (0.392) |
| Overall B factor from Wilson plot (2) | 72.7 |
†
If any reflections are measured more than four times, then one cannot extract the total number of measured reflections in a shell from the HKL-2000 output, but merely a lower limit, hence the use of the ‘’ sign.
‡
The redundancy-independent merging R factor R r.i.m. has been estimated by multiplying the R merge values by the factor [N/(N 1)]1/2, where N is the data multiplicity.