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Upgrading the twin variables algorithm for large structures

Upgrading the twin variables algorithm for large structures Phase extension from lower to higher resolution by using an upgraded TWIN variables algorithm [Hountas & Tsoucaris (1995). Acta Cryst. A51, 754–763] in protein molecules with close to 1000 non‐H atoms is presented. Three points of this procedure are of particular interest. (i) The use of a set of auxiliary variables providing a satisfactory fit for many kinds of constraints: the new algorithm works efficiently despite the extreme `dilution' of very limited initial phase information into a much larger set of auxiliary variables. (ii) The extension of this auxiliary variables set beyond the resolution of the observed data, which enhances the phase extension in a so‐called `super‐resolution' sphere. (iii) The use of the crystallographic symmetry as a new figure of merit and as a reliable test for the correctness of the phase‐extension process allows an efficient screening. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A Foundations of Crystallography Wiley

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References (7)

Publisher
Wiley
Copyright
Copyright © 2000 Wiley Subscription Services, Inc., A Wiley Company
ISSN
0108-7673
eISSN
1600-5724
DOI
10.1107/S0108767399013355
Publisher site
See Article on Publisher Site

Abstract

Phase extension from lower to higher resolution by using an upgraded TWIN variables algorithm [Hountas & Tsoucaris (1995). Acta Cryst. A51, 754–763] in protein molecules with close to 1000 non‐H atoms is presented. Three points of this procedure are of particular interest. (i) The use of a set of auxiliary variables providing a satisfactory fit for many kinds of constraints: the new algorithm works efficiently despite the extreme `dilution' of very limited initial phase information into a much larger set of auxiliary variables. (ii) The extension of this auxiliary variables set beyond the resolution of the observed data, which enhances the phase extension in a so‐called `super‐resolution' sphere. (iii) The use of the crystallographic symmetry as a new figure of merit and as a reliable test for the correctness of the phase‐extension process allows an efficient screening.

Journal

Acta Crystallographica Section A Foundations of CrystallographyWiley

Published: Mar 1, 2000

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