Of course, if the refinement is not too far along, you could start
over and first import the scaled data into SHELX, generate the R-free
flags using SHELXPro, and THEN use mtz2various to convert the data to
MTZ format whilst taking care to keep the original R-free flags.
Worked very well for me.
Art
On Mar 1, 2007, at 12:41 PM, Martin Hallberg wrote:
I would probably prioritize keeping the same R-free set (thus using
the F^2 output by mtz2various) over
going through the scalepack format and loosing track of it.
You can however use XPREP to transfer the R-free set from the
"inferior" F^2 HKLF4 file output by mtz2various to the proper
intensities read from the scalepack file generated by mtz2sca. Then
you can write out an HKLF4 file for refinement in SHELXL-97. That
HKLF4 file will have proper intensities and the same Rfree set that
you have used in Refmac5 (or perhaps Restrain?). But then one would
wish that mtz2various did this from the beginning...
Best regards,
Martin
On Mar 1, 2007, at 7:58 PM, Ethan Merritt wrote:
On Thursday 01 March 2007 10:17, Ian Tickle wrote:
All, I thought this would be a simple task, but for the life of me I
can't see how to do it! All I want to do is convert an MTZ file to
Shel-X format for refinement. I thought it would take me 2 secs,
but
it's taken me at least 5 attempts, and it's still not right!
Do the conversion on the shelx side, rather than the CCP4 side.
http://shelx.uni-ac.gwdg.de/~tg/mtz2sca/mtz2sca.html
.
B. Martin Hallberg, PhD
Molecular Cell Biology Program
Department of Cell and Molecular Biology
Karolinska Institute
Nobels väg 3
SE-171 77 Stockholm
