Tim, I would not consider this as incorrect! What sftools calculates is R_scale, a symmetric version of an R-value. Makes sense when comparing two data sets, or two model amplitudes. Clearly, it gives values which differ from model R values. But at least it defines what it prints out.
I put this into the wiki ( http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/R-factors ). best, Kay On Tue, 14 Oct 2014 02:49:23 +0200, Tim Gruene <[email protected]> wrote: >Dear all (dear developers), > >on a recent discussion on the phenixbb, Nat figured out that sftools >calculates the R-factor incorrectly as > >"200*Sum|col1-col2|/sum(col1+col2)" > >instead of > >"100*Sum|col1-col2|/sum(col1)" > >May I suggest to either correct this or not call it Rfactor in order to >avoid future confusion (as it did on the phenibb)? > >Best wishes, >Tim >-- >Dr Tim Gruene >Institut fuer anorganische Chemie >Tammannstr. 4 >D-37077 Goettingen > >GPG Key ID = A46BEE1A > >
