COVMAP: a new algorithm for structure model optimization in theEXPOpackage

Abstract

A new procedure (COVMAP) has been developed with the aim of recovering the full structure from very poor models, such as those provided by direct methods in unfavorable conditions. The procedure is based on the concept of covariance between points of an electron density map, mathematically set out by the authors in a recent paper:i.e.the density at one point depends on the density at another point of the map if their covariance is not vanishing. This concept suggested a procedure of electron density modification that uses pairs of model peaks to restrict the region where the density modification should be applied. Such modified densities lead to additional peaks, which in turn are submitted to two other important phasing tools present inEXPO2011, the resolution bias minimization and weighted least-squares procedures, which relocate, refine or reject these peaks. The procedure is cyclic and often leads to the correct structure even if the starting model is very poor.