Hi Ronan,
On 28 Jan 2013, at 12:18, [log in to unmask] 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
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