Dear all, Thanks for the responses. 'Phase comparison' (phasematch) produced nicely aligned maps after changing the origin of one set of SFs, and it looks like it will give some nice statistics for more quantitative comparison, which is what I want to do eventually...
The confusion came from my limited interpretation of Int. Tab. A. There are more options for the origin than I appreciated. Cheers David phasematch is in the GUI E Graeme Winter wrote: Hi David, There is a clipper utility called "cphasematch" which will do exactly this. More info here: http://www.ysbl.york.ac.uk/~cowtan/clipper/clipper.html<http://www.ysbl.york.ac.uk/%7Ecowtan/clipper/clipper.html> or you can get the updates against ccp4 6.0.2 through the ccp4 downloads pages. Cheers, Graeme 2008/8/6 David Waterman <[EMAIL PROTECTED]><[EMAIL PROTECTED]>: Hi, I have a SAD dataset in F23 that I have solved using both SHELX (via hkl2map) and phenix, and for my own obscure reasons I want to compare the results. Both SHELXD and phenix.hyss find 2 sites and both pipelines go on to produce protein-like maps. I opened the heavy atom sites in Coot and was surprised to find that the two sets of sites were different - that is, they were not related by crystallographic symmetry. However, after looking a little deeper, I found the tool phenix.emma, which told me that the sites were indeed related, by a translation of {0.25, 0.25, 0.25}. I must admit I'm confused about how this can be the case (I thought there was only one choice of origin?), but I'd still like to compare the results. I can easily edit one of the pdb files of the heavy atom sites to cause the required translation, however in order to translate the maps for comparison in Coot I need to do something more complicated, like rotate all of the phases in one of the MTZ files by a various amounts. How can I change an MTZ file to result in a real space translation of the electron density? Cheers David
