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Data collection and refinement statistics
Numbers in parentheses show the values for the highest resolution shell.
a Rsym = ∑hkl|I(hkl) − 〈I(hkl)〉|/∑hkl|I(hkl)|, where 〈I(hkl)〉 is the average of I(hkl).
b Figure of merit.
c Rfactor = ∑hkl|Fobs(hkl) − Fcalc(hkl) /∑hklFobs(hkl), where Fobs and Fcalc are observed and calculated structure factor amplitudes, respectively. Free R-factor is the R-factor calculated using 5% of the selected reflections not included for refinement.
