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
