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

ABSTRACT: 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. These results suggest that three-dimensional profile fitting will help to extend the capabilities of neutron macromolecular crystallography.

SUBMITTER: Sullivan B

PROVIDER: S-EPMC6213576 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature

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

Sullivan Brendan B Archibald Rick R Langan Patricia S PS Dobbek Holger H Bommer Martin M McFeeters Robert L RL Coates Leighton L Wang Xiaoping X Gallmeier Franz F Carpenter John M JM Lynch Vickie V Langan Paul P

Acta crystallographica. Section D, Structural biology 20181029 Pt 11

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 d ...[more]

PMID: 30387767

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Project description:BackgroundIll-fitting footwear is a common problem in older people. The objective of this study was to determine the accuracy of shoe fitting in older people by comparing the dimensions of allocated shoes to foot dimensions obtained with a three-dimensional (3D) scanner.MethodsThe shoe sizes of 56 older people were determined with the Brannock device®, and weightbearing foot scans were obtained with the FotoScan 3D scanner (Precision 3D Ltd, Weston-super-mare, UK). Participants were provided with a pair of shoes (Dr Comfort®, Vista, CA, USA), available in three width fittings (medium, wide and extra wide). The dimensions (length, ball width and ball girth) of the allocated shoes were documented according to the last measurements provided by the manufacturer. Mean differences between last dimensions and foot dimensions obtained with the 3D scanner were calculated to provide an indication of shoe fitting accuracy. Participants were also asked to report their perception of shoe fit and comfort, using 100 mm visual analogue scales (VAS).ResultsShoe size ranged from US size 7 to 14 for men and 5.5 to 11 for women. The allocated shoes were significantly longer than the foot (mean 23.6 mm, 95% confidence interval [CI] 22.1 to 25.2; t55?=?30.3, p?<?0.001), however there were no significant differences in relation to ball width (mean 1.4 mm, 95% CI -0.1 to 2.9 mm; t55?=?1.9, p?=?0.066) or ball girth (mean -0.7 mm, 95% CI -6.1 to 4.8 mm; t55?=?-0.2, p?=?0.810). Participants reported favourable perceptions of shoe fit (mean VAS?=?90.7 mm, 95% CI 88.4 to 93.1 mm) and comfort (mean VAS?=?88.4 mm, 95% CI 85.0 to 91.8 mm).ConclusionShoe size selection using the Brannock device® resulted in the allocation of shoes with last dimensions that were well matched to the dimensions of the foot. Participants also considered the shoes to be well fitted and comfortable. Older people with disabling foot pain can therefore be dispensed with appropriately-fitted shoes using this technique, provided that the style and materials used are suitable and extra width fittings are available.

Dataset Information

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

Publications

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

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