Table 1. Data collection statistics.
| Crystal form | Native (short axis) | Native (long axis) | Mercury derivative |
|---|---|---|---|
| Wavelength (Å) | 0.9793 | 1.0723 | 1.0073 |
| Space group | H3 | H3 | P212121 |
| Unit-cell parameters (Å) | a = b = 146.71, c = 39.66 | a = b = 145.91, c = 79.05 | a = 43.76, b = 79.57, c = 83.97 |
| Total number of reflections | 96604 | 56208 | 96368 |
| Number of unique reflections | 9764 (1413) | 15431 (2260) | 15508 (2208) |
| Resolution (Å) | 25–2.6 (2.74–2.6) | 72.9–2.8 (2.95–2.8) | 83.9–2.2 (2.32–2.2) |
| Completeness (%) | 99.9 (100) | 99.8 (99.9) | 100 (100) |
| 〈I/σI〉 | 16.3 (2.7) | 14.2 (3.2) | 19.2 (4.6) |
| Redundancy | 5.7 (5.7) | 3.6 (3.7) | 6.2 (6.4) |
| Molecules per AU | 2 | 4 | 2 |
| Rmerge (%)† | 7.8 (46.9) | 8.9 (34.7) | 6.7 (34.7) |
| Ranom (%)‡ | 6.7 (16.9) | ||
| Anomalous completeness | 99.9 (100) | ||
| Anomalous multiplicity | 3.3 (3.4) | ||
| Mean figure of merit (f.o.m.) | 0.56 |
†
.
‡
R anom as defined in program SCALA (Collaborative Computational Project, Number 4, 1994 ▶).