Table 1. Data-processing statistics.
Values in parentheses are for the highest resolution shell.
| Data set 1 | Data set 2 | |
|---|---|---|
| Space group | R3 | R3 |
| Unit-cell parameters (Å, °) | ||
| Hexagonal | a = b = 257.8, c = 607.0 | a = b = 257.7, c = 603.8 |
| Rhombohedral | a = 251.2, α = 61.73 | a = 250.7, α = 61.96 |
| No. of observations | 78243 | 177517 |
| Unique reflections | 76529 (4081) | 147388 (3727) |
| Resolution (Å) | 100–3.0 (3.07–3.00) | 100–2.6 (2.66–2.60) |
| Rmerge† (%) | 6.7 (9.4‡) | 6.6 (42.2‡) |
| 〈I〉/〈σ(I)〉 | 5.55 (1.92) | 6.14 (1.11) |
| Completeness (%) | 12.7 (10) | 32.1 (12) |
R
merge =
, where I
i(hkl) is the ith observation of a symmetry equivalent of reflection hkl.
The highest resolution shell has no symmetry-equivalent reflections and therefore R merge was calculated in medium-resolution shells (4.7–4.3 Å for data set 1 and 2.9–2.8 Å for data set 2).