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A workflow for single-particle structure determination via iterative phasing of rotational invariants in fluctuation X-ray scattering.

ABSTRACT: Fluctuation X-ray scattering (FXS) offers a complementary approach for nano- and bioparticle imaging with an X-ray free-electron laser (XFEL), by extracting structural information from correlations in scattered XFEL pulses. Here a workflow is presented for single-particle structure determination using FXS. The workflow includes procedures for extracting the rotational invariants from FXS patterns, performing structure reconstructions via iterative phasing of the invariants, and aligning and averaging multiple reconstructions. The reconstruction pipeline is implemented in the open-source software xFrame and its functionality is demonstrated on several simulated structures.

SUBMITTER: Berberich TB

PROVIDER: S-EPMC11001396 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature

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A workflow for single-particle structure determination via iterative phasing of rotational invariants in fluctuation X-ray scattering.

Berberich Tim B TB Molodtsov Serguei L SL Kurta Ruslan P RP

Journal of applied crystallography 20240315 Pt 2

Fluctuation X-ray scattering (FXS) offers a complementary approach for nano- and bioparticle imaging with an X-ray free-electron laser (XFEL), by extracting structural information from correlations in scattered XFEL pulses. Here a workflow is presented for single-particle structure determination using FXS. The workflow includes procedures for extracting the rotational invariants from FXS patterns, performing structure reconstructions via iterative phasing of the invariants, and aligning and aver ...[more]

PMID: 38596737

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