Dear Georg, the option [y] in xprep from where you also get the data statistics prints the CC of your data set and also of two data sets if available. You can write it to a postscript file - in case you want the numbers for any reason you can read the postscript file as it is only a text file.
You could also convert the sfrm-file to mar-format and use XDS to process your data ;-) The program sfrmtools (send me an email to get a copy) converts the header information into the relevant XDS keywords including the geometry description of your setup. Regards, Tim On 01/06/2015 01:41 AM, Georg Mlynek wrote: > Dear George and Phil, thanks a lot for the fast answers. Things are > unfortunately a bit more complicated and the usually very convenient way > using SAINT-SADABS-XPREP has too much limitations for this datasets because > > 1. It starts with that one datasets has more than 2.000.000 reflections > (space group P1, high redundancy and high resolution), so I already have to > split the initial datasets in two. (SADABS can just process 2.000.000 > reflections, probably something archaic from old days, when computers were > not so fast?) > > 2. I can then of course combine them with xprep but the XPREP (version > 2014/2) writes out just merged .sca file. Other formats hkl4, hkl3 are > unmerged but can be just used with the command line version of xtriage and > phenix merging statistics (which is a part of the phenix suite and needs > additional inputs (spacegroup). However as aimless writes out all the > statistics too, it is not necessary to run these phenix programs anyhow. > > Thank you both of you again, for the great programs and support. > @Phil I will send you the SAINT manual and a small raw file offlist. > @George can I write out unmerged .sca files from xprep and does it also print > out CC*? > > (Of course I always use the latest ccp4, but I hoped the old one might work > in my case). > -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A
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