TABLE 1.
X-ray data collection statistics
| Parameter | Value(s)a |
|---|---|
| Unit cell dimensions | |
| a, b, c (Å) | 330.7, 330.7, 330.7 |
| α, β, γ (°) | 90, 90, 90 |
| Resolution, outer shell (Å) | 50.0–4.5 (4.58–4.50) |
| Rmerge (%) | 10.9 (52.1) |
| Mean I/σ〈I〉 | 10.4 (2.75) |
| Completeness (%) | 99.7 (97.8) |
| Redundancy | 7.4 (6.6) |
| No. of unique observations | 35,776 (1,747) |
a
Outer-resolution bin statistics are given in parentheses.
b
Rmerge = Σhkl(Σi|Ihkl,i − 〈Ihkl〉)/Σhkl,i〈Ihkl,i〉, where Ihkl,i, is the intensity of an individual measurement of the reflection with the Miller indices h, k, and l, and 〈Ihkl〉 is the mean intensity of that reflection.