To properly omit reflections from the Rfree calculations can be done
using reciprocal space masks as implemented in the program WEIGHTS from
the DEMON/ANGEL program suite (Vellieux, Hunt, Roy & Read [1995], J.
Appl. Cryst. 28, 347-351). I don't have the time to do it. But people
are welcome to request the program (they closed the ftp site at our end
a few years ago), it is distributed with the free software foundation's
general public license. So the program can be hacked to get the relevant
code out, to be included in other programs that alre also distributed
with the GPL. These are the only restrictions. Otherwise the algorithm
can be coded anew into software packages that are not distributed with
the GPL.
Fred.
|