Table 1. Statistics of data collection and processing.
Values for the highest resolution shell are given in parentheses. The highest resolution shells are 2.07–2.0 Å for the peak and the inflection wavelengths and 2.28–2.20 Å for the remote data.
| SeMet | ||||
|---|---|---|---|---|
| Native | Peak | Inflection | Remote | |
| NSLS beamline | X26C | X25 | X25 | X25 |
| Space group | C2 | C2 | C2 | C2 |
| Wavelength (Å) | 1.0 | 0.9799 | 0.9801 | 0.95 |
| Unit-cell parameters | ||||
| a (Å) | 116.2 | 214.9 | 215.0 | 215.2 |
| b (Å) | 74.3 | 75.1 | 75.2 | 75.2 |
| c (Å) | 100.1 | 116.4 | 116.4 | 116.4 |
| β (°) | 100.5 | 111.6 | 111.6 | 111.6 |
| Resolution range (Å) | 50–1.82 | 50–2.0 | 50–2.0 | 50–2.2 |
| Observations | 770707 | 2357491 | 2364548 | 2053208 |
| Unique reflections | 72288 | 114466 | 115373 | 86664 |
| 〈I〉/〈σ(I)〉 | 26.0 (2.6) | 29.6 (3.4) | 29.8 (3.2) | 33.5 (4.5) |
| Completeness (%) | 96.3 (94.4) | 99.3 (98.3) | 99.1 (97.9) | 99.3 (98.1) |
| Rmerge (%)† | 5.7 (57.2) | 8.1 (59.6) | 7.9 (68.0) | 7.8 (57.7) |
†
R
merge(I) = 
, where 〈I(h)〉 is the mean intensity for the set of equivalent reflections defined by the C2 space group for the reflections denoted by I
i(h).