Summary:
A couple of people pointed out that refmac allows you to pick which Free
set you use. Unfortunately, not all programs have this option, not all
expose it via the GUI, and if you forget just once to change this from
the default, you've messed up your free set.
However, Tom Terwilliger email'ed to point out that since 2007, resolve
has used the same convention as CCP4 - i.e. free sets numbered 0-19 with
0 being free by default.
So the real answer is, if you have this problem, you should update you
solve/resolve!
For old files, it looks like sftools from the command line is the
easiest method. sftools checks the Free-R flag and asks if you want to
fix it. I did this:
sftools
read resolve.mtz
Y
write ccp4.mtz
Kevin Cowtan wrote:
Is there any way on the CCP4 GUI to covert the free-R flag from a
resolve mtz file (where 95%=0, 5%=1) to a CCP4 style free-R flag (where
5%=0 and I don't care about the rest), while preserving the free-R set?
I can do it a number of ways - e.g. using sftools from the command line,
but it seems to me that this is a common enough task that there should
be an easy way to do it.
Kevin
