The phase problem for two-dimensional crystals.II. Simulations

Romain D. Arnal; Yun Zhao; Alok K. Mitra; John Spence; Rick P. Millane

doi:10.1107/S2053273318008707

The phase problem for two-dimensional crystals.II. Simulations

Romain D. Arnal, Yun Zhao, Alok K. Mitra, John Spence, Rick P. Millane

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

Phasing of diffraction data from two-dimensional crystals using only minimal molecular envelope information is investigated by simulation. Two-dimensional crystals are an attractive target for studying membrane proteins using X-ray free-electron lasers, particularly for dynamic studies at room temperature. Simulations using an iterative projection algorithm show that phasing is feasible with fairly minimal molecular envelope information, supporting recent uniqueness results for this problem [Arnal & Millane (2017). Acta Cryst. A73, 438–448]. The effects of noise and likely requirements for structure determination using X-ray free-electron laser sources are investigated.

Original language	English (US)
Pages (from-to)	537-544
Number of pages	8
Journal	Acta Crystallographica Section A: Foundations and Advances
Volume	74
Issue number	5
DOIs	https://doi.org/10.1107/S2053273318008707
State	Published - Sep 2018

Keywords

Ab initio phasing
Iterative projection algorithms
Membrane proteins
Phase problem
Phase retrieval
Twodimensional crystals
XFELs

ASJC Scopus subject areas

Structural Biology
Biochemistry
Materials Science(all)
Condensed Matter Physics
Physical and Theoretical Chemistry
Inorganic Chemistry

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10.1107/S2053273318008707

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title = "The phase problem for two-dimensional crystals.II. Simulations",

abstract = "Phasing of diffraction data from two-dimensional crystals using only minimal molecular envelope information is investigated by simulation. Two-dimensional crystals are an attractive target for studying membrane proteins using X-ray free-electron lasers, particularly for dynamic studies at room temperature. Simulations using an iterative projection algorithm show that phasing is feasible with fairly minimal molecular envelope information, supporting recent uniqueness results for this problem [Arnal & Millane (2017). Acta Cryst. A73, 438–448]. The effects of noise and likely requirements for structure determination using X-ray free-electron laser sources are investigated.",

keywords = "Ab initio phasing, Iterative projection algorithms, Membrane proteins, Phase problem, Phase retrieval, Twodimensional crystals, XFELs",

author = "Arnal, {Romain D.} and Yun Zhao and Mitra, {Alok K.} and John Spence and Millane, {Rick P.}",

note = "Funding Information: This work was supported by a James Cook Research Fellowship and a Marsden grant to RPM, a University of Canterbury College of Engineering Doctoral Scholarship to RDA and NSF BioXFEL STC award 1231306. Publisher Copyright: {\textcopyright} 2018 International Union of Crystallography.",

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AU - Arnal, Romain D.

AU - Zhao, Yun

AU - Mitra, Alok K.

AU - Spence, John

AU - Millane, Rick P.

N1 - Funding Information: This work was supported by a James Cook Research Fellowship and a Marsden grant to RPM, a University of Canterbury College of Engineering Doctoral Scholarship to RDA and NSF BioXFEL STC award 1231306. Publisher Copyright: © 2018 International Union of Crystallography.

PY - 2018/9

Y1 - 2018/9

N2 - Phasing of diffraction data from two-dimensional crystals using only minimal molecular envelope information is investigated by simulation. Two-dimensional crystals are an attractive target for studying membrane proteins using X-ray free-electron lasers, particularly for dynamic studies at room temperature. Simulations using an iterative projection algorithm show that phasing is feasible with fairly minimal molecular envelope information, supporting recent uniqueness results for this problem [Arnal & Millane (2017). Acta Cryst. A73, 438–448]. The effects of noise and likely requirements for structure determination using X-ray free-electron laser sources are investigated.

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KW - Iterative projection algorithms

KW - Membrane proteins

KW - Phase problem

KW - Phase retrieval

KW - Twodimensional crystals

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The phase problem for two-dimensional crystals.II. Simulations

Abstract

Keywords

ASJC Scopus subject areas

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