Laue-DIALS: Open-source software for polychromatic x-ray diffraction data

被引：0

作者：

Hewitt, Rick A. ^{[1
]}

Dalton, Kevin M. ^{[1
,2
,3
]}

Mendez, Derek A. ^{[4
]}

Wang, Harrison K. ^{[1
,5
]}

Klureza, Margaret A. ^{[6
]}

Brookner, Dennis E. ^{[1
]}

Greisman, Jack B. ^{[1
]}

McDonagh, David ^{[7
]}

Srajer, Vukica ^{[8
]}

Sauter, Nicholas K. ^{[9
]}

Brewster, Aaron S. ^{[9
]}

Hekstra, Doeke R. ^{[1
,10
]}

机构：

[1] Harvard Univ, Dept Mol & Cellular Biol, Cambridge, MA 02138 USA

[2] SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA

[3] NYU, New York, NY 10012 USA

[4] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA

[5] Harvard Univ, Grad Program Biophys, Boston, MA 02115 USA

[6] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA

[7] Rutherford Appleton Lab, Sci & Technol Facil Council, Didcot OX11 0FA, England

[8] Univ Chicago, Ctr Adv Radiat Sources, BioCARS, Chicago, IL 60637 USA

[9] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA

[10] Harvard Univ, Sch Engn & Appl Sci, Allston, MA 02134 USA

来源：

STRUCTURAL DYNAMICS-US | 2024年 / 11卷 / 05期

基金：

美国国家卫生研究院; 美国国家科学基金会;

关键词：

SERIAL CRYSTALLOGRAPHY; ANOMALOUS DIFFRACTION; PERFORMANCE;

D O I：

10.1063/4.0000265

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Most x-ray sources are inherently polychromatic. Polychromatic ("pink") x-rays provide an efficient way to conduct diffraction experiments as many more photons can be used and large regions of reciprocal space can be probed without sample rotation during exposure-ideal conditions for time-resolved applications. Analysis of such data is complicated, however, causing most x-ray facilities to discard >99% of x-ray photons to obtain monochromatic data. Key challenges in analyzing polychromatic diffraction data include lattice searching, indexing and wavelength assignment, correction of measured intensities for wavelength-dependent effects, and deconvolution of harmonics. We recently described an algorithm, Careless, that can perform harmonic deconvolution and correct measured intensities for variation in wavelength when presented with integrated diffraction intensities and assigned wavelengths. Here, we present Laue-DIALS, an open-source software pipeline that indexes and integrates polychromatic diffraction data. Laue-DIALS is based on the dxtbx toolbox, which supports the DIALS software commonly used to process monochromatic data. As such, Laue-DIALS provides many of the same advantages: an open-source, modular, and extensible architecture, providing a robust basis for future development. We present benchmark results showing that Laue-DIALS, together with Careless, provides a suitable approach to the analysis of polychromatic diffraction data, including for time-resolved applications.

引用

页数：16