Table 3. Data collection and processing from S-SAD.
Crystal-to-detector distances are given in the order of collection of the data sets. Values in parentheses are for the highest resolution shell.
| Native data set | S-SAD data set | |
|---|---|---|
| Diffraction source | 08B1-1, Canadian Light Source | |
| Detector | Rayonix MX300HE CCD X-ray detector | |
| Wavelength (Å) | 1.7712 | |
| Temperature (K) | 100 | |
| Energy (keV) | 7.0 | |
| Beam size (µm) | 150 | |
| Exposure time per image (s) | 5 | |
| Crystal-to-detector distance (mm) | 120, 121, 122, 123, 124, 119, 118, 117, 120, 120 | |
| No. of frames | 360 [first 9 data sets], 720 [final data set] | |
| δ (°) | 1.0 [first 9 data sets], 0.5 [final data set] | |
| κ (°) | 0 [first 8 data sets], 30 [final 2 data sets] | |
| Space group | P212121 | |
| a, b, c (Å) | 40.6, 41.5, 56.4 | |
| α, β, γ (°) | 90.0, 90.0, 90.0 | |
| Mosaicity (°) | 0.22 | |
| Resolution range (Å) | 33.03–1.90 (1.95–1.90) | |
| Total No. of reflections | 949486 (25960) | 949447 (25960) |
| No. of unique reflections | 7586 (368) | 13894 (702) |
| Completeness (%) | 96.0 (64.6) | 95.9 (65.4) |
| 〈I/σ(I)〉 | 72.51 (2.77) | 55.28 (2.02) |
| Multiplicity | 125.2 (70.5) | 68.3 (37.0) |
| R meas (%) | 11.2 (216.4) | 11.1 (216.5) |
| CC1/2 (%) | 100.0 (67.6) | 100.0 (66.5) |