Table 1.
Data collection and refinement statistics
| Data collection | ||
| Data set | S‐SAD | Native |
| Wavelength (Å) | 1.7700 | 1.0675 |
| Space group | C2221 | C2221 |
| Cell dimensions (Å) | a = 88.1, b = 116.1, c = 147.8 | a = 87.9, b = 115.9, c = 147.4 |
| Resolution (Å) | 73.9–3.10 (3.18–3.10) | 70.0–2.45 (2.51–2.45) |
| Unique reflections | 14 134 (1035) | 28 062 (2038) |
| R merge | 0.168 (0.720) | 0.063 (–) |
| CC50 | 1.000 (0.862) | 0.999 (0.354) |
| <I>/<σI> | 47.7 (4.1) | 13.3 (1.0) |
| Completeness (%) | 99.9 (99.4) | 100.0 (99.9) |
| Redundancy | 182.7 (16.9) | 26.5 (24.4) |
| Refinement | ||
| Resolution (Å) | 70.0–2.45 | |
| No. reflections | 26 647/1385 | |
| R work/R free | 0.218/0.243 | |
| No. atoms | 3941 | |
| Average B‐factor (Å2) | 51 | |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.008 | |
| Bond angles (°) | 1.5 | |
Numbers in brackets refer to the highest resolution shell of data.