*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk ***
There is no need to convert formats out of XDS. xdsconv can directly write shelx format files. A line like OUTPUT_FILE=filename.hkl SHELX FRIEDEL'S_LAW=FALSE MERGE=FALSE in XDSCONV.INP will directly write a fully unmerged file in shelx fromat which can be used even in shelxl. The FRIEDEL and MERGE parts should also have been present (in the same line as OUTPUT_FILE) in XSCALE.INP Jose ======================================= Jose Antonio Cuesta-Seijo, Ph.D. Institute of Inorganic Chemistry, Goerge August University of Goettingen. Tammannstrasse 4, 37077, Goettingen, Germany. Tel.: +49 551 393066 Fax : +49 551 392582 ======================================= George M. Sheldrick wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > It is NOT a good idea to rename .sca to .hkl for input into SHELX. > Reflections with Friedel opposites on the same line and intensities > without the decimal point (as sometimes output by SCALEPACK) will be > read incorrectly! > > It is always safe to use SHELXC or XPREP to convert .sca (either > format) to .hkl. XPREP can also read XDS files directly. > > George > > Graeme Winter wrote: >> *** For details on how to be removed from this list visit the *** >> *** CCP4 home page http://www.ccp4.ac.uk *** >> >> >> Hi Folks, >> >> I have just found (after some prompting from Kay D.) that renaming >> the files from .sca to .hkl makes them work just fine. >> >> Thank you for your responses. >> >> Kind regards, >> >> Graeme >> >> Graeme Winter wrote: >>> *** For details on how to be removed from this list visit the *** >>> *** CCP4 home page http://www.ccp4.ac.uk *** >>> >>> >>> Hi Folks, >>> >>> Where would I find xds2sca? I've googled for it with little luck. >>> >>> Alternatively - does anyone know how to make the output of XDSCONV >>> using e.g. "OUTPUT_FILE=peak.sca SHELX MERGE=FALSE >>> FRIEDEL'S_LAW=FALSE" work with SHELXC? >>> >>> At the moment I am converting to MTZ then to sca using mtz2sca, but >>> this means that the data are merged... >>> >>> Thanks, >>> >>> Graeme > --
