Extended q‐Range X‐Ray Scattering Reveals High‐Resolution Structural Details of Biomacromolecules in Aqueous Solutions

We communicate a feasibility study for high‐resolution structural characterization of biomacromolecules in aqueous solution from X‐ray scattering experiments measured over a range of scattering vectors (q) that is approximately two orders of magnitude wider than used previously for such systems. Sca...

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Bibliographic Details
Published in:Chemistry : a European journal 2023-06, Vol.29 (31), p.e202203551-n/a
Main Authors: Chen, Jiahui, Borkiewicz, Olaf J., Grishaev, Alexander V., Zhang, Fan, Bera, Mrinal K., Ruett, Uta, Levin, Igor
Format: Article
Language:English
Subjects:
Aqueous solutions
Biomacromolecules
Chemistry
Cyclodextrin
Cyclodextrins
Distribution functions
Feasibility studies
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Pair Distribution Function Analysis
SAXS/WAXS
Scattering
Structural analysis
Structure-function relationships
Total scattering
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Summary:We communicate a feasibility study for high‐resolution structural characterization of biomacromolecules in aqueous solution from X‐ray scattering experiments measured over a range of scattering vectors (q) that is approximately two orders of magnitude wider than used previously for such systems. Scattering data with such an extended q‐range enables the recovery of the underlying real‐space atomic pair distribution function, which facilitates structure determination. We demonstrate the potential of this method for biomacromolecules using several types of cyclodextrins (CD) as model systems. We successfully identified deviations of the tilting angles for the glycosidic units in CDs in aqueous solutions relative to their values in the crystalline forms of these molecules. Such level of structural detail is inaccessible from standard small angle scattering measurements. Our results call for further exploration of ultra‐wide‐angle X‐ray scattering measurements for biomacromolecules. Detailed atomic structural information of biomacromolecules in their native solution statues over several magnitude length scales was revealed by extended q‐range X‐ray scattering data and pair distribution function analysis.
ISSN:0947-6539
1521-3765
DOI:10.1002/chem.202203551