Deriving structural information from experimentally measured data on biomolecules

van Gunsteren, Wilfred F., Allison, Jane R., Daura, Xavier, Dolenc, Jožica, Hansen, Niels, Mark, Alan E., Oostenbrink, Chris, Rusu, Victor H. and Smith, Lorna J. (2016) Deriving structural information from experimentally measured data on biomolecules. Angewandte Chemie International Edition, 55 52: 15990-16010. doi:10.1002/anie.201601828


Author van Gunsteren, Wilfred F.
Allison, Jane R.
Daura, Xavier
Dolenc, Jožica
Hansen, Niels
Mark, Alan E.
Oostenbrink, Chris
Rusu, Victor H.
Smith, Lorna J.
Title Deriving structural information from experimentally measured data on biomolecules
Journal name Angewandte Chemie International Edition   Check publisher's open access policy
ISSN 1521-3773
1433-7851
Publication date 2016-11-08
Year available 2016
Sub-type Critical review of research, literature review, critical commentary
DOI 10.1002/anie.201601828
Open Access Status Not yet assessed
Volume 55
Issue 52
Start page 15990
End page 16010
Total pages 21
Place of publication Weinheim, Germany
Publisher Wiley - V C H Verlag GmbH & Co. KGaA
Language eng
Abstract During the past half century, the number and accuracy of experimental techniques that can deliver values of observables for biomolecular systems have been steadily increasing. The conversion of a measured value Q(exp) of an observable quantity Q into structural information is, however, a task beset with theoretical and practical problems: 1) insufficient or inaccurate values of Q(exp), 2)inaccuracies in the function Q used to relate the quantity Q to structure how to account for the averaging inherent in the measurement of Q(exp), 4)how to handle the possible multiple-valuedness of the inverse, to mention a few. These apply to a variety of observable quantities Q and measurement techniques such as X-ray and neutron diffraction, small-angle and wide-angle X-ray scattering, free-electron laser imaging, cryo-electron microscopy, nuclear magnetic resonance, electron paramagnetic resonance, infrared and Raman spectroscopy, circular dichroism, Forster resonance energy transfer, atomic force microscopy and ion-mobility mass spectrometry. The process of deriving structural information from measured data is reviewed with an eye to non-experts and newcomers in the field using examples from the literature of the effect of the various choices and approximations involved in the process. A list of choices to be avoided is provided.
Formatted abstract
During the past half century, the number and accuracy of experimental techniques that can deliver values of observables for biomolecular systems have been steadily increasing. The conversion of a measured value Qexp of an observable quantity Q into structural information is, however, a task beset with theoretical and practical problems: 1) insufficient or inaccurate values of Qexp, 2) inaccuracies in the function Q(r) used to relate the quantity Q to structure r , 3) how to account for the averaging inherent in the measurement of Qexp, 4) how to handle the possible multiple-valuedness of the inverse r(Q)of the function Q(r), to mention a few. These apply to a variety of observable quantities Q and measurement techniques such as X-ray and neutron diffraction, small-angle and wide-angle X-ray scattering, free-electron laser imaging, cryo-electron microscopy, nuclear magnetic resonance, electron paramagnetic resonance, infrared and Raman spectroscopy, circular dichroism, Förster resonance energy transfer, atomic force microscopy and ion-mobility mass spectrometry. The process of deriving structural information from measured data is reviewed with an eye to non-experts and newcomers in the field using examples from the literature of the effect of the various choices and approximations involved in the process. A list of choices to be avoided is provided.
Keyword Biomolecular structure determination
Averaging
Ambiguities
Experimental data
Errors
Q-Index Code C1
Q-Index Status Provisional Code
Grant ID 20020-137827
228076
Institutional Status UQ

Document type: Journal Article
Sub-type: Critical review of research, literature review, critical commentary
Collections: HERDC Pre-Audit
School of Chemistry and Molecular Biosciences
 
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Created: Fri, 18 Nov 2016, 22:19:32 EST by Mrs Louise Nimwegen on behalf of School of Chemistry & Molecular Biosciences