Hi Greg, you could also CAD them into one huge mtzfile with different labels e.g. FP_Lig1, FP_Lig2 etc. Then they would be the way you need them for direct comparison in Coot, Pymol or whatever program you wish to use.
Jürgen On Aug 26, 2011, at 11:55 AM, Gregory Bowman wrote: 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 ...................... Jürgen Bosch Johns Hopkins University Bloomberg School of Public Health Department of Biochemistry & Molecular Biology Johns Hopkins Malaria Research Institute 615 North Wolfe Street, W8708 Baltimore, MD 21205 Office: +1-410-614-4742 Lab: +1-410-614-4894 Fax: +1-410-955-2926 http://web.mac.com/bosch_lab/
