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 FR
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. St
