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

Sullivan, B.; Archibald, R.; Langan, P.S.; Dobbek, H.; Bommer, M.; McFeeters, R.L.; Coates, L.; Wang, X.P.; Gallmeier, F.; Carpenter, J.M.; Lynch, V.; Langan, P.

doi:10.1107/S2059798318013347

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 4
Three-dimensional profile fit of a weak peak. (a) A slice of q_z for the peak. (b) The resulting three-dimensional model of the same slice. (c) The uncorrected (blue squares) and background-corrected (orange circles) TOF profiles with the optimal fit (green). The inset is zoomed in on the peak. (d, e, f) Angular histogram of the peak showing the raw histogram (d), the background-removed peak (e) and the profile of the forced nearest-neighbor peak used to construct the model (f).

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 74| Part 11| November 2018| Pages 1085-1095

https://doi.org/10.1107/S2059798318013347

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