TABLE 3.
Data for the outermost shell are given in parentheses.
For SE, Bijvoet pairs were kept separate for data processing.
Rmerge = 100 ΣhΣi|Ih,i − 〈Ih〉|/ΣhΣiIh,i, where the outer sum (h) is over the unique reflections and the inner sum (i) is over the set of independent observations of each unique reflection.
As defined by the validation suite MolProbity (81).