Correct, shelxe does not use the free -R flags, and works just
as well with the original unmerged unctruncated intensities.
George
Hi Ronan,
On 28 Jan 2013, at 12:18, [email protected] wrote:
Well spotted! We originally gave structure factors to SHELXE in our testing as for most
of our test cases we only had F/SIGF available. We were advised to change to intensities
but somehow in the released version the "-f" flag remained. I'll make the
change and put it in a CCP4 update. Ideally we should be using the original intensities
rather than converting the structure factors so we'll look to adding that as an input
option.
Thanks for confirming that! Perhaps the option to add a hkl file for shelxe
would be a useful? Since I use XDS to integrate and scale data it's as easy to
generate the shelx format hkl file from the unmerged XDS_ASCII.HKL as it is to
use the merged intensities in the mtz from the
aimless/truncate/unique/freerflag pipeline. The only issue with this I can see
is that there will be no freeR flags but I don't think that shelxe uses these
anyway?
Thanks,
Huw
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582
