Restrain: A restrained least squares refinement program for use in protein crystallography

Abstract

A restrained least squares refinement procedure is described that handles the under-determined case. The procedure (called RESTRAIN) has been developed primarily for use with a molecular graphics system and its flexibility allows it to be used from the earliest stages of refinement when the model may be very poor and only low resolution data are available. Some results from refinements of several protein and polypeptide structures are included. © 1982.