Table 1. X-ray data-collection statistics.
Values in parentheses are for the highest resolution shell.
Space group | I23 |
Resolution (Å) | 40.07–2.98 (3.14–2.98) |
Unit-cell parameters (Å, °) | a = 98.16, α = β = γ = 90.00 |
Total reflections | 18394 (2571) |
Unique reflections | 3337 (490) |
Completeness (%) | 99.7 (99.6) |
Rmerge† | 0.096 (0.474) |
〈I/σ(I)〉 | 11.2 (3.5) |
R
merge =
, where I
i(hkl) is the intensity of the ith observation of reflection hkl and 〈I(hkl)〉 is the average intensity over symmetry-related observations of reflection hkl.