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Reducing dynamical electron scattering reveals hydrogen atoms
Author(s) -
Clabbers Max T. B.,
Gruene Tim,
van Genderen Eric,
Abrahams Jan Pieter
Publication year - 2019
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.742
H-Index - 83
ISSN - 2053-2733
DOI - 10.1107/s2053273318013918
Subject(s) - scattering , diffraction , crystal (programming language) , resolution (logic) , electron , electron diffraction , materials science , computational physics , hydrogen , molecular physics , physics , optics , computer science , quantum mechanics , artificial intelligence , programming language
Compared with X‐rays, electron diffraction faces a crucial challenge: dynamical electron scattering compromises structure solution and its effects can only be modelled in specific cases. Dynamical scattering can be reduced experimentally by decreasing crystal size but not without a penalty, as it also reduces the overall diffracted intensity. In this article it is shown that nanometre‐sized crystals from organic pharmaceuticals allow positional refinement of the hydrogen atoms, even whilst ignoring the effects of dynamical scattering during refinement. To boost the very weak diffraction data, a highly sensitive hybrid pixel detector was employed. A general likelihood‐based computational approach was also introduced for further reducing the adverse effects of dynamic scattering, which significantly improved model accuracy, even for protein crystal data at substantially lower resolution.