Deriving Structural Information from Experimentally Measured Data on Biomolecules |
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Authors: | Wilfred F van?Gunsteren Jane R Allison Xavier Daura Jo?ica Dolenc Niels Hansen Alan E Mark Chris Oostenbrink Victor H Rusu Lorna J Smith |
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Institution: | 1. Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, Zurich, Switzerland;2. Centre for Theor. Chem. and Phys. & Institute of Natural and Mathematical Sciences, Massey Univ., Auckland, New Zealand;3. Biomolecular Interaction Centre, University of Canterbury, Christchurch, New Zealand;4. Maurice Wilkins Centre for Molecular Biodiscovery, New Zealand;5. Institute of Biotechnology and Biomedicine, Universitat Autònoma de Barcelona (UAB), Barcelona, Spain;6. Catalan Institution for Research and Advanced Studies (ICREA), Barcelona, Spain;7. Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Stuttgart, Germany;8. School of Chemistry and Molecular Biosciences, University of Queensland, St. Lucia, Australia;9. Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Vienna, Austria;10. Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, Oxford, UK |
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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 used to relate the quantity Q to structure , 3) how to account for the averaging inherent in the measurement of Qexp, 4) how to handle the possible multiple‐valuedness of the inverse of the function , 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. |
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Keywords: | biomolecular structure determination averaging ambiguities experimental data errors |
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