Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Data set | Native | Iodide derivative |
|---|---|---|
| Diffraction source | 23-ID-D, APS | 23-ID-B, APS |
| Wavelength (Å) | 1.03 | 1.85 |
| Temperature (K) | 100 | 100 |
| Detector | PILATUS3 6M | EIGER 16M |
| Crystal-to-detector distance (mm) | 600 | 200 |
| Rotation range per image (°) | 1.0 | 0.5 |
| Total rotation range (°) | 100 | 358 |
| Exposure time per image (s) | 5 | 0.5 |
| Space group | P31 | P31 |
| a, b, c (Å) | 136.9, 136.9, 74.7 | 139.2, 139.2, 74.7 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
| Matthews volume V M (Å3 Da−1) | 2.44 | 2.49 |
| Molecules in asymmetric unit | 6 | 6 |
| R meas | 0.134 (0.614) | 0.124 (1.095) |
| Resolution range (Å) | 50–3.5 (3.63–3.55) | 60.2–3.2 (3.32–3.26) |
| Total No. of reflections | 66336 (3080) | 85099 (3908) |
| No. of unique reflections | 23480 (1141) | 24950 (1261) |
| Completeness (%) | 99.7 (99.7) | 98.7 (98.3) |
| Multiplicity | 2.8 (2.7) | 3.4 (3.1) |
| 〈I/σ(I)〉 | 7.8 (1.5) | 8.5 (1.4) |
| CC1/2 | 0.955 (0.680) | 0.994 (0.622) |
| R p.i.m. | 0.077 (0.358) | 0.085 (0.763) |
| Overall B factor from Wilson plot (Å2) | 93.9 | 66.7 |