Table 1. Data quality for the first native data set and MIRAS phasing statistics for the three best derivative data sets.
Values in parentheses are for the highest resolution shell of the native data set.
| Data-processing software | XDS/XSCALE | |||
| Space group | P3121/P3221 | |||
| Unit-cell parameters (Å) | a = 135.0, c = 42.2 | |||
| Resolution range (Å) | 40–2.10 (2.15–2.10) | |||
| No. of unique reflections | 25957 (1887) | |||
| Completeness (%) | 99.9 (99.2) | |||
| Multiplicity | 6.9 (4.1) | |||
| Rmerge (%) | 6.1 (50.0) | |||
| 〈I/σ(I)〉 | 23.2 (2.7) | |||
| Phasing method | MIRAS | |||
| No. of derivatives | 3 | |||
| Solution software | Initial heavy-atom locations, SHELXC/D (Sheldrick, 2008 ▶); refinement, completion and pruning of heavy-atom substructure and phasing, autoSHARP (Vonrhein et al., 2007 ▶) | |||
| Phasing set | HgCl2 | NaI | CsCl | Native |
| Radiation source | SOLEIL PX1 | SOLEIL PX1 | SOLEIL PX1 | ESRF ID14-1 |
| Wavelength (Å) | 1.008 | 1.55 | 1.55 | 0.934 |
| Temperature (K) | 100 | 100 | 100 | 100 |
| Resolution range (Å) | 44–2.60 | 44–3.14 | 44–3.07 | 44.2–2.10 |
| No. of sites (after completion and pruning by autoSHARP) | 4 | 14 | 6 | — |
| Phasing resolution range (Å) | 44.2–3.10 | |||
| Figure of merit | 0.44 | |||