aValues in parentheses are for the highest-resolution shell
bR merge = Σhkl Σi|Ii (hkl ) − <I (hkl )> | /Σhkl ΣiIi (hkl ), where <I (hkl )> is the average intensity ofreflection hkl .
cR work = Σhkl│|F obs||F calc| │ /Σhkl|F obs| , where F obs and F calc are the observed and calculated structure factors respectively.R free is calculated as forR work but only use a randomly selected subset of data (6%) which were excluded from refinement.