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Novel phasing method using the origin‐free modulus sum function expressed in terms of the absolute electron density
Author(s) -
Rius Jordi
Publication year - 2020
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.742
H-Index - 83
ISSN - 2053-2733
DOI - 10.1107/s2053273320004945
Subject(s) - phaser , function (biology) , modulus , coincidence , maximization , bulk modulus , physics , set (abstract data type) , mathematics , algorithm , mathematical analysis , thermodynamics , optics , computer science , geometry , mathematical optimization , medicine , alternative medicine , pathology , evolutionary biology , biology , programming language
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. A 49 , 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.