Table 1. Summary of the data statistics.
Values in parentheses are for the highest resolution shell.
| Native | SeMet derivative | |
|---|---|---|
| Space group | P6222 or P6422 | P6222 or P6422 |
| Unit-cell parameters | ||
| a = b (Å) | 114.9 | 115.3 |
| c (Å) | 193.8 | 193.6 |
| α = β (°) | 90 | 90 |
| γ (°) | 120 | 120 |
| Wavelength (Å) | 1.0 | 0.9791 |
| Resolution (Å) | 43.6–2.4 (2.53–2.40) | 43–2.8 (2.95–2.80) |
| No. of observed reflections | 214552 | 257930 |
| No. of unique reflections | 30262 | 18573 |
| R merge † | 0.088 (0.357) | 0.097 (0.23) |
| R ano ‡ | 0.053 (0.12) | |
| Mean I/σ(I) | 13.5 (5.5) | 17.0 (5.4) |
| Completeness (%) | 99.9 (100.0) | 95.1 (67.6) |
| Multiplicity | 7.1 (7.2) | 7.5 (2.4) |
†
R
merge = 
, where Ii(hkl) is the ith observation of reflection hkl and 〈I(hkl)〉 is the weighted average intensity for all i observations of reflection hkl.
‡
R
ano = 
, where 〈I(hkl+)〉 and 〈I(hkl−)〉 correspond to the average intensities of each Friedel pair for reflection hkl.