Deriving Structural Information from Experimentally Measured Data on Biomolecules

Wilfred F. van Gunsteren, Jane R. Allison, Xavier Daura, Jožica Dolenc, Niels Hansen, Alan E. Mark, Chris Oostenbrink, Victor H. Rusu, Lorna J. Smith

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15 Citations (Scopus)


© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim 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 Qexpof 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 (Formula presented.) used to relate the quantity Q to structure (Formula presented.), 3) how to account for the averaging inherent in the measurement of Qexp, 4) how to handle the possible multiple-valuedness of the inverse (Formula presented.) of the function (Formula presented.), 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.
Original languageEnglish
Pages (from-to)15990-16010
JournalAngewandte Chemie - International Edition
Issue number52
Publication statusPublished - 1 Jan 2016


  • ambiguities
  • averaging
  • biomolecular structure determination
  • errors
  • experimental data

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    van Gunsteren, W. F., Allison, J. R., Daura, X., Dolenc, J., Hansen, N., Mark, A. E., Oostenbrink, C., Rusu, V. H., & Smith, L. J. (2016). Deriving Structural Information from Experimentally Measured Data on Biomolecules. Angewandte Chemie - International Edition, 55(52), 15990-16010.