Table 1. X-ray data collection and phasing.
Values in parentheses are for the outer resolution shell.
| Native | Peak | Inflection | High-energy remote | |
|---|---|---|---|---|
| Data-collection statistics | ||||
| Beamline | X10SA, Swiss Light Source | |||
| Wavelength () | 0.9999 | 0.9792 | 0.9794 | 0.9715 |
| Detector | Pilatus 6M | |||
| Crystal-to-detector distance (mm) | 300 | 390 | ||
| Rotation range per image () | 0.5 | 0.2 | 0.2 | 0.2 |
| Total rotation range () | 180 | 120 | 100 | 100 |
| Exposure time per image (s) | 0.25 | 0.1 | 0.1 | 0.1 |
| Attenuation (%) | 85 | 90 | 90 | 90 |
| Resolution () | 2.0 (2.042.00) | 2.40 (2.442.40) | 2.70 (2.752.70) | 2.70 (2.752.70) |
| Space group | P212121 | |||
| Unit-cell parameters () | a = 35.88, b = 47.66, c = 126.57 | a = 35.55, b = 46.91, c = 126.28 | a = 35.61, b = 47.07, c = 126.63 | a = 35.59, b = 47.42, c = 126.52 |
| Mosaicity () | 0.083 | 0.262 | 0.337 | 0.325 |
| Total reflections | 47725 | 37248 | 21856 | 21902 |
| Unique reflections | 15233 | 8808 | 5985 | 5979 |
| Completeness (%) | 98.7 (92.7) | 99.7 (97.9) | 95.0 (94.1) | 95.1 (93.9) |
| Multiplicity | 3.09 (3.15) | 4.22 (4.35) | 3.47 (3.36) | 3.48 (3.39) |
| Mean I/(I) | 9.15 (2.25) | 10.85 (2.69) | 10.55 (2.88) | 11.81 (3.24) |
| R r.i.m. † (%) | 8.74 (35.55) | 7.37 (29.73) | 7.58 (27.77) | 6.77 (24.69) |
| Substructure solution (SHELX) | ||||
| d/sig | 1.37 at 6.05.0 | 1.2 at 6.05.0 | 1.24 at 8.06.0 | |
| CCanom (8.0) | 81.4 | 82.7 | 60.3 | |
| No. of sites | 4 | |||
| CC (all/weak) | 47.69/38.88 | |||
| PATFOM | 42.45 | |||
†
R
r.i.m. = 
, where N is the redundancy, Ii(hkl) is the ith observation of reflection hkl and I(hkl) is the weighted average intensity for all observations i of reflection hkl.