Dear Paul,
As you suggest, small molecule crystallographers are used to such
complicated situations and often use SHELXL for the purpose. Since you
fortunately have 1.0A data you could do the same, first using pdb2ins to
convert your PDB file to a SHELXL .ins file. You will need to use PART
i
We've been working on a high resolution (1.0 A) DNA structure that has
several coordinated magnesium ions that have complete octahedral
geometry via water or phosphate oxygens but are clearly in multiple
conformations (which is related to the multiple conformations of the
coordinating phosphate
