Improvement of macromolecular electron-density maps by the simultaneous application of real and reciprocal space constraints

Abstract

A general scheme for the improvement of electron-density maps is described which combines information from real and reciprocal space. The use of Sayre's equation, solvent flattening and histogram matching within this scheme has been described previously [Main (1990). Acta Cryst. A46, 372-377]. Non-crystallographic symmetry averaging, the use of a partial structure and constraints on individual structure factors have now been added. A computer program, SQUASH, is described which applies all these constraints simultaneously. Its application to the maps of several structures has been successful, particularly so when non-crystallographic symmetry is present. Uninterpretable maps have been improved to the point where a significant amount of the structure can be recognized. Applying the constraints simultaneously is more powerful than applying them all in series.