Improving the accuracy and resolution of neutron crystallographic data by three-dimensional profile fitting of Bragg peaks in reciprocal space

Sullivan, Brendan; Archibald, Rick; Langan, Patricia S.; Dobbek, Holger; Bommer, Martin; McFeeters, Robert L.; Coates, Leighton; Wang, Xiaoping; Gallmeier, Franz; Carpenter, John M.; Lynch, Vickie; Langan, Paul

doi:10.1107/S2059798318013347

Title: Improving the accuracy and resolution of neutron crystallographic data by three-dimensional profile fitting of Bragg peaks in reciprocal space

Journal Article · Mon Oct 29 00:00:00 EDT 2018 · Acta Crystallographica. Section D. Structural Biology

DOI:https://doi.org/10.1107/S2059798318013347· OSTI ID:1479603

;

; Langan, Patricia S.; Dobbek, Holger; Bommer, Martin; McFeeters, Robert L.;

;

; Gallmeier, Franz; Carpenter, John M.; Lynch, Vickie; Langan, Paul

Neutron crystallography is a powerful technique for directly visualizing the locations of H atoms in biological macromolecules. This information has provided key new insights into enzyme mechanisms, ligand binding and hydration. However, despite the importance of this information, the application of neutron crystallography in biology has been limited by the relatively low flux of available neutron beams and the large incoherent neutron scattering from hydrogen, both of which contribute to weak diffraction data with relatively low signal-to-background ratios. A method has been developed to fit weak data based on three-dimensional profile fitting of Bragg peaks in reciprocal space by an Ikeda–Carpenter function with a bivariate Gaussian. When applied to data collected from three different proteins, three-dimensional profile fitting yields intensities with higher correlation coefficients (CC_1/2) at high resolutions, decreased R_free factors, extended resolutions and improved nuclear density maps. Importantly, additional features are revealed in nuclear density maps that may provide additional scientific information. Furthermore, these results suggest that three-dimensional profile fitting will help to extend the capabilities of neutron macromolecular crystallography.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1479603

Alternate ID(s):: OSTI ID: 1496005

Journal Information:: Acta Crystallographica. Section D. Structural Biology, Journal Name: Acta Crystallographica. Section D. Structural Biology Vol. 74 Journal Issue: 11; ISSN 2059-7983

Publisher:: International Union of Crystallography (IUCr)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

Citation Metrics:

Cited by: 22 works

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Title: Improving the accuracy and resolution of neutron crystallographic data by three-dimensional profile fitting of Bragg peaks in reciprocal space

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