Dear all, we have problems in refining a structure with disorder.
It is a heterodimeric protein and there are only 5 residues different between the two chains (the structure of the homodimeric wild type protein is known). The spacegroup is I4(1)22. It seems that the orientation of the dimers is stochastic within the crystal. So, we decided to refine one chain with disorder at the 5 positions. In SHELXL it is possible to refine with 2 different aminoacids at one position and to restrain the second residue with respect to the main chain. Because of the resolution (> 2 A), we want to use refmac or CNS. Unfortunately, we have no idea how to manage this. We can do the refinement in refmac giving different resdiue numbers for the 2 possiblities, but then one of the residues is not restrained to the main chain. We would be very glad for any advice how to make restrains for those residues in refmac or CNS or maybe, somebody has a better idea how to solve this problem in general. Thank you very much, best reagards, Martin
