Novel phasing method using the origin-free modulus sum function expressed in terms of the absolute electron density

一种利用无原点模量和函数的新型相位确定方法,该函数以绝对电子密度表示。

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Abstract

The origin-free modulus sum function S(M) refines the set Φ of phases of the structure factors by maximizing the coincidence between the experimental origin-free modulus function and the calculated one in terms of the ρ(Φ)(2) density function [Rius, J. (1993). Acta Cryst. A49, 406-409]. Maximization is normally achieved through the recursive application of a Fourier-based algorithm. The purpose of the present study is: (i) to show that ρ(Φ)(2) can be replaced by |ρ(Φ)| in S(M); (ii) to illustrate the viability of the corresponding phasing algorithm with experimental data.

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