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SHELXL has been able to refine such occupancies (e.g. as p and 1-p for the two ligands, i.e. one extra parameter) for many years, and if I have understood correctly last week's version of phenix_refine can do so too. George Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-22582 On Mon, 25 Aug 2008, conancao wrote: > > Dear all: > > In a 1.8A protein crystal structure,I find clear extra positive electron density suggesting 2 possible different orientations of the same ligand at a single active site.I identify those two orientations by mannually fitting 2 orientations and then refining them separately. > > Got a question though.Does anyone know which program could calculate the percentage of occupancy of two different orientations based on the mixture of electron density at the active site in the omit map. Or does any program could refine the the same ligand with 2 different orientations into a mixed electron density? > > Thanks a lot. > Sincerely, > Hongnan Cao > Biochemistry Department > UC Riverside > _________________________________________________________________ > 快来看看这些猫咪有多逗，爆笑！ > http://cnweb.search.live.com/video/results.aspx?q=%E5%8F%AF%E7%88%B1%E7%8C%AB%E5%92%AA&Form=MEVHAA