Dear Al,
Refmac by default divides reflexions in 20 shells ("bins") - this can
mean a few of them do not contain a thin Rfree shell.
When this happens I add "bins 10" to the refmac com-file, or, in
CCP4i, instead of "run", do "run and view com file" and add "bins 10"
to the file before continuing. This usually resolves the issue.
Mark
Quoting "Alasdair K. Mackenzie" <a.k.macken...@kjemi.uio.no>:
Greetings CCP4-ers,
The situation:
I have 10 fold NCS, and thought it would be fun to try the Rfree in thin
shells.
After using SFTOOLS (rfree 0.05 shell) to divvy up the Rfree flag,
everything went swimmingly until i looked at my REFMAC log in the section
"Things for loggraph, R factor and others". There in the table for R/Rfree
vs resolution there were a few ******'s, which were apparently caused due
to missing Rfree flags in the various REFMAC determined resolution shells.
When i add up the number of reflections set aside for Rfree in the table i
get 5%, so it appears to me as if REFMAC is using all the Rfree flags
anyway, but just using its own definition of shells for resolution stats.
The question is:
Are the Rfree stats OK, or do i need to try and match the resolution
shells for Rfree flags with the resolution shells that REFMAC is using?
(if the latter holds true can someone give me a clue on how to do that?)
cheers,
Al
