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Title: Anomalous small angle X-ray scattering simulations: proof of concept for distance measurements for nanoparticle-labelled biomacromolecules in solution
Authors: Pinfield, Valerie J.
Scott, David J.
Issue Date: 2014
Publisher: Public Library of Science (© Pinfield, Scott)
Citation: PINFIELD, V.J. and SCOTT, D.J., 2014. Anomalous small angle X-ray scattering simulations: proof of concept for distance measurements for nanoparticle-labelled biomacromolecules in solution. PLoS ONE, 9 (4), e95664.
Abstract: Anomalous small angle X-ray scattering can in principle be used to determine distances between metal label species on biological molecules. Previous experimental studies in the past were unable to distinguish the label-label scattering contribution from that of the molecule, because of the use of atomic labels; these labels contribute only a small proportion of the total scattering signal. However, with the development of nanocrystal labels (of 50-100 atoms) there is the possibility for a renewed attempt at applying anomalous small angle X-ray scattering for distance measurement. This is because the contribution to the scattered signal is necessarily considerably stronger than for atomic labels. Here we demonstrate through simulations, the feasibility of the technique to determine the end-to-end distances of labelled nucleic acid molecules as well as other internal distances mimicking a labelled DNA binding protein if the labels are dissimilar metal nanocrystals. Of crucial importance is the ratio of mass of the nanocrystals to that of the labelled macromolecule, as well as the level of statistical errors in the scattering intensity measurements. The mathematics behind the distance determination process is presented, along with a fitting routine than incorporates maximum entropy regularisation. © 2014 Pinfield, Scott.
Description: This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Sponsor: The University of Nottingham funded VJP’s post during this work. David Scott has received funding from the Science and Technology Facilities Council (UK).
Version: Accepted for publication
DOI: 10.1371/journal.pone.0095664
URI: https://dspace.lboro.ac.uk/2134/17636
Publisher Link: http://dx.doi.org/10.1371/journal.pone.0095664
Appears in Collections:Published Articles (Chemical Engineering)

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