Ab initio structure solution by charge flipping

Gábor Oszlányi, András Süt̃o

Research output: Contribution to journalArticle

469 Citations (Scopus)

Abstract

In this paper, an extremely simple structure solution method termed charge flipping is presented. It works ab initio on high-resolution X-ray diffraction data in the manner of Fourier recycling. The real-space modification simply changes the sign of charge density below a threshold, while in reciprocal space the moduli Fobs are retained resulting in an Fobs map without weighting. The algorithm is tested using synthetic data for a wide range of structures, the solution statistics are analysed and the quality of reconstruction is checked. Finally, mathematical aspects of the algorithm are considered in detail, and these show that in this chaotic iteration process the solution is a limit cycle and not a fixed point.

Original languageEnglish
Pages (from-to)134-141
Number of pages8
JournalActa Crystallographica Section A: Foundations of Crystallography
Volume60
Issue number2
DOIs
Publication statusPublished - Mar 1 2004

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ASJC Scopus subject areas

  • Structural Biology

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