Molecular replacement and high-throughput structure determination

Abstract

Abstract We describe the philosophy of the MR method as implemented in the AMoRe package. Fast rotation and translation functions are first used to obtain a meaningful sampling of solution space, whose elements are subsequently assessed by using more robust criteria. The introduction of fast and accurate algorithms for screening a large number of possible solutions opened the way to automation, thus bringing MR methods to the realm of high-throughput structure determination. Selected examples are discussed to illustrate specific aspects of the method.