Crystallographic data processing for free-electron laser sources

被引：107

作者：

White, Thomas A. ^{[1
]}

Barty, Anton ^{[1
]}

Stellato, Francesco ^{[1
]}

Holton, James M. ^{[5
,6
]}

Kirian, Richard A. ^{[1
,3
]}

Zatsepin, Nadia A. ^{[4
]}

Chapman, Henry N. ^{[1
,2
]}

机构：

[1] DESY, Ctr Free Electron Laser Sci, D-22607 Hamburg, Germany

[2] Univ Hamburg, D-22761 Hamburg, Germany

[3] Arizona State Univ, Dept Chem & Biochem, Tempe, AZ 85287 USA

[4] Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA

[5] Univ Calif San Francisco, Dept Biochem & Biophys, San Francisco, CA 94158 USA

[6] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA

来源：

ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY | 2013年 / 69卷

基金：

美国国家科学基金会; 美国国家卫生研究院;

关键词：

X-RAY-DIFFRACTION; FEMTOSECOND; REFINEMENT; ALGORITHM; IMAGES;

D O I：

10.1107/S0907444913013620

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

A processing pipeline for diffraction data acquired using the 'serial crystallography' methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam.

引用

页码：1231 / 1240

页数：10

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