Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell. Both data sets were collected from a single crystal on beamline BL14.1 of the BESSY II synchrotron (Helmholtz Zentrum Berlin, Germany).
| Data set | Se-SAD† | Native |
|---|---|---|
| Wavelength (Å) | 0.97935 | 0.92526 |
| Resolution range (Å) | 48–3.40 (3.58–3.40) | 46–3.25 (3.43–3.25) |
| Space group | P6522 | P6522 |
| Unit-cell parameters (Å) | a = b = 120.9, c = 114.6 | a = b = 116.9, c = 117.4 |
| Mosaicity‡ (°) | 0.157 | 0.161 |
| Total No. of measured reflections | 609714 (88480) | 101880 (14797) |
| Unique reflections | 7240 (1012) | 7907 (1106) |
| Multiplicity | 47.3 (47.4) | 12.9 (13.4) |
| Mean I/σ(I) | 25.0 (2.2) | 19.2 (2.1) |
| Completeness (%) | 100 (100) | 99.9 (100) |
| R merge § (%) | 25.5 (383.5) | 10.0 (153.8) |
| R p.i.m. ¶ (%) | 3.8 (56.3) | 2.9 (43.0) |
| Optical resolution†† (Å) | 2.56 | 2.44 |
| Molecules per asymmetric unit | 1 | 1 |
| Matthews coefficient (Å3 Da−1) | 4.72 | 4.52 |
| Solvent content (%) | 73.9 | 72.8 |
†
Friedel mates were treated as separate reflections.
‡
Mosaicity values are as reported by XDS (Kabsch, 2010 ▶).
§
R
merge = 
, where I
i(hkl) is the intensity of the ith observation of the reflection with index hkl.
¶
R
p.i.m. = 
, where N is the number of observations of the reflection with index hkl (Weiss, 2001 ▶).
††
Optical resolution corresponds to the minimum distance of two peaks that are expected to be resolved in the electron-density map as calculated with SFCHECK (Vaguine et al., 1999 ▶).