Hi Ronan, On 28 Jan 2013, at 12:18, ronan.kee...@stfc.ac.uk 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
