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.