Synergy among phase-refinement techniques in macromolecular crystallography

Acta Crystallographica. Section D, Structural Biology
M C BurlaG Polidori

Abstract

Ab initio and non-ab initio phasing methods are often unable to provide phases of sufficient quality to allow the molecular interpretation of the resulting electron-density maps. Phase extension and refinement is therefore a necessary step: its success or failure can make the difference between solution and nonsolution of the crystal structure. Today phase refinement is trusted to electron-density modification (EDM) techniques, and in practice to dual-space methods which try, via suitable constraints in direct and in reciprocal space, to generate higher quality electron-density maps. The most popular EDM approaches, denoted here as mainstream methods, are usually part of packages which assist crystallographers in all of the structure-solution steps from initial phasing to the point where the molecular model perfectly fits the known features of protein chemistry. Other phase-refinement approaches that are based on different sources of information, denoted here as out-of-mainstream methods, are not frequently employed. This paper aims to show that mainstream and out-of-mainstream methods may be combined and may lead to dramatic advances in the present state of the art. The statement is confirmed by experimental tests using molecu...Continue Reading

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Apr 28, 2017·Acta Crystallographica. Section A, Foundations and Advances·Maria Cristina BurlaGiampiero Polidori

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Citations

Jan 8, 2020·Acta Crystallographica. Section D, Structural Biology·Maria Cristina BurlaGiampiero Polidori
Nov 6, 2018·Acta Crystallographica. Section D, Structural Biology·Maria Cristina BurlaCarmelo Giacovazzo
Dec 7, 2021·Acta Crystallographica. Section D, Structural Biology·Giovanni Luca Cascarano, Carmelo Giacovazzo

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