Proteins and direct methods

Abstract

Conventional direct methods, which work so well for small structures, are less successful for macromolecules. Where it has been demonstrated that a solution might be found using direct methods it is then found that the usual figures of merit are unable to distinguish the few good sets of phases from the large number of sets generated. The reasons for the difficulties with very large structures are considered from a first-principles approach taking into account both the factors of having a large number of atoms and low resolution data. A proposal is made for trying to recognize good phase sets by taking a large structure as a sum of a number of smaller structures for each of which a conventional figure of merit can be applied.