Rapid and automated substructure solution by Shake-and-Bake.

Rapid and automated substructure solution by Shake-and-Bake. Research Abstract Details 

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Rapid and automated substructure solution by Shake-and-Bake. Abstract Text:

Hongliang Xu,Charles M Weeks,Hongliang Xu,Charles M Weeks,

Direct methods of phase determination have played an important role in determining heavy-atom substructures from difference amplitudes of native-derivative crystal pairs or crystals containing anomalously scattering atoms. The minimal principle-based Shake-and-Bake procedure is one of the most successful direct methods for heavy-atom substructure determination. The computer program SnB, which implements the Shake-and-Bake procedure and is part of the protein structure-determination package BnP, has recently been optimized for rapid and automated substructure determination. Specifically, SnB has been upgraded with (i) a newly developed statistical minimal function for higher success rates, (ii) an optimal FFT grid size for dramatic cost-effectiveness improvement, (iii) a dynamic figure of merit for automatic substructure-solution detection and (iv) a strategy of alternation of anomalous differences with isomorphous dispersive differences for virtually guaranteed substructure solution.

Rapid and automated substructure solution by Shake-and-Bake. Publishing Authors By Initials

H Xu,CM Weeks,H Xu,CM Weeks,

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Rapid and automated substructure solution by Shake-and-Bake. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Acta crystallographica. Section D, Biological crys

VOLUME: 64

Page Numbers: 172-7

Journal Abbreviation: Acta Crystallogr. D Biol. Crys

ISSN: 0907-4449

DAY: 16

MONTH: 01

YEAR: 2008

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LANGUAGE: eng

NlmUniqueID: 9305878

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AFFILIATION: Hauptman-Woodward Medical Research Institute and Department of Structural Biology, School of Medicine and Biomedical Sciences, State University of New York at Buffalo, 700 Ellicott Street, Buffalo, NY 14203, USA.

Country: Denmark

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MEDLINETA: Acta Crystallogr D Biol Crysta

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