Optimizing bond lengths in a model using Patterson methods prior to the solution of the structure
Chick C. Wilson · Acta Crystallographica Section A Foundations of Crystallography · 1996
The potential use of Patterson-methods calculations in the limited refinement of parameters in a molecular fragment is discussed. It is found to be possible to optimize the bond lengths in a partial fragment model in an incomplete or unknown structure. This allows, for example, tautomer discrimination and provision of improved partial model information for further calculations.