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Since you have high-resolution data, you can use SHELXL to refine the occupancy, for example so that the sum of the occupancies for the two conformations is constrained to be 1.0. As far as I know, this facility is not available in other refinement programs. 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. +49-551-39-2582 On Thu, 30 Aug 2007, Jian Wu wrote: > Dear all, > If I have a set of high-resolution data in which there is an important > residue having apparent dual conformations, my question is: > how or where could I test and calculate the percentages of occupancy for > the dual conformations? > Any suggestion is welcome. > > Yours, > Jian > -- > Jian Wu > > Ph.D. Student > Institute of Biochemistry and Cell Biology > Shanghai Institutes for Biological Sciences > Chinese Academy of Sciences (CAS) > Tel: 0086-21-54921117 > Email: [log in to unmask] >