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Hi all,


We have several primitive monoclinic datasets for the same protein with various ligands, with essentially the same unit cell parameters. We would like to have these with the molecules/density oriented the same way for easy comparison, but as chance would have it, some have effectively the opposite "k" index, which of course puts these molecules/density (relatively) upsidedown. I was wondering how people typically deal with this. I found what I believe to be the answer of reindexing monoclinic h, k, l to  -h, -k, h+l to keep the system right handed and flip k. For this it seems that SFTOOLS would be appropriate? Is this reindexing commonly done at the stages of integration (altering rotx roty rotz in HKL2000) or scaling?

Thanks,
Greg