Table 2. Data-collection statistics from individual crystals.
Values in parentheses are for the outer shell and those in square brackets are for that around 3.2 Å resolution (shown for better appreciation of the data-completeness issues).
| Crystal 1 | Crystal 2 | Crystal 3 | |
|---|---|---|---|
| Source | SLS X06SA | SLS X06SA | Diamond I24 |
| X-ray beam size (µm) | 10 × 10 | 40 × 100 | 8 × 8/15 × 20/30 × 50 |
| Wedges collected (°) | 0–30/40–60/70–90 | 0–25 | 0–10/10–50/60–100 |
| Crystal-to-detector distance (mm) | 300 | 520.0 | 535.9 |
| Exposure time (s) | 1 | 1 | 2 |
| Rotation range per image (o) | 1.0 | 0.25 | 1.0 |
| Diffraction protocol | Single wavelength | Single wavelength | Single wavelength |
| Wavelength (Å) | 0.933 | 0.978 | 0.978 |
| Detector | MAR 225 CCD | Pilatus 6M | Pilatus 6M |
| Temperature (K) | 100 | 100 | 100 |
| Resolution range (Å) | 50.0–2.6 (2.74–2.6) [3.36–3.11] | 50.0–2.6 (2.74–2.6) [3.36–3.11] | 50.0–2.6 (2.74–2.6) [3.36–3.11] |
| No. of unique reflections | 46204 (3355) | 30282 (3567) | 48210 (3048) |
| No. of observed reflections | 120917 (6162) | 42546 (4112) | 131664 (3748) |
| Completeness (%) | 80.5 (40.2) [97.5] | 52.9 (43.2) [58.8] | 86.8 (38.6) [97.8] |
| Multiplicity | 2.6 (1.8) [2.7] | 1.4 (1.2) [1.4] | 2.7 (1.2) [3.2] |
| 〈I/σ(I)〉 | 4.9 (1.6) [3.1] | 4.0 (1.4) [3.8] | 4.5 (1.3) [3.7] |
| Rmerge | 0.180 (0.511) [0.371] | 0.106 (0.299) [0.180] | 0.186 (0.364) [0.300] |
| Data-processing software | MOSFLM/SCALA | XDS/SCALA | XDS/SCALA |