Use of 'random-atom" phasing models to determine macromolecular heavy-atom replacement positions

Abstract

A procedure is described by which the phase-invariant translation function may be used to provide starting set phases for the minimal function that are significantly better than those generated from random-atom coordinates. Applications to determine the heavy-atom positions for single isomorphous replacement data from macromolecular structures are very encouraging. In the case of chiral space groups, e.g. P4(1)2(1)2 versus P4(3)2(1)2, unlike Patterson functions, these methods provide the correct enantiomorph coordinates for the heavy-atom sites for whichever space group is chosen.