© 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.
- biomolecular structure determination
- experimental data
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. https://doi.org/10.1002/anie.201601828