Dear Georg,
When you start SADABS, the first question is whether you rquire 'expert
mode'. This mode asks more questions to set additional parameters. If
you select expert mode, the second question is the maximum number of
reflections. 2000000 is merely the default value. I would be interested
to hear which important 'merging statistics' are output by Phenix but
not SADABS+XPREP.
Best wishes, George
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).
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or -33068
Fax. +49-551-39-22582
