Acta Crystallographica Section A

Crystal Physics, Diffraction, Theoretical and General Crystallography

Volume 32, Part 5 (September 1976)

research papers

Acta Cryst. (1976). A32, 774-777 [ doi:10.1107/S0567739476001587 ]

The refinement of the heavy-atom parameters in the presence of non-crystallographic symmetry

M. G. Rossmann

Abstract: The necessary alebra is derived for the least-squares refinement of heavy-atom parameters in a series of isomorphous derivatives where the heavy atoms are related by non-crystallographic symmetry. In addition the simultaneous refinement of the particle (or molecular) orientation and position is considered, permitting the precise adjustment of the system of non-crystallographic rotation axes.