Abstract
Density modification is a method for improving phase estimates arising from sources such as MIR/MAD and molecular replacement. This is achieved by use of chemical knowledge concerning the properties of well phased electron-density maps, including such features as solvent flatness, atomic composition and noncrystallographic symmetry. The calculation is performed iteratively, with alternating stages of map modification in real space and phase weighting in reciprocal space. Keywords: Sayre’s equation; Sim weighting; atomicity; automated convolution method for molecular-boundary identification; conjugate-gradient method; constraints; density modification; diagonal-approximation method; electron-density averaging; histogram matching; molecular-boundary identification by automated convolution method; noncrystallographic symmetry; nonlinear constraints; phase combination; phase improvement; refinement; reflection-omit method; scaling; skeletonization; solvent flattening; solvent flipping; weighting
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