Deriving Structural Information from Experimentally Measured Data on Biomolecules
Corresponding Author
Wilfred F. van Gunsteren
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zurich, Switzerland
Search for more papers by this authorJane R. Allison
Centre for Theor. Chem. and Phys. & Institute of Natural and Mathematical Sciences, Massey Univ., Auckland, New Zealand
Biomolecular Interaction Centre, University of Canterbury, Christchurch, New Zealand
Maurice Wilkins Centre for Molecular Biodiscovery, New Zealand
Search for more papers by this authorXavier Daura
Institute of Biotechnology and Biomedicine, Universitat Autònoma de Barcelona (UAB), 08193 Barcelona, Spain
Catalan Institution for Research and Advanced Studies (ICREA), 08010 Barcelona, Spain
Search for more papers by this authorJožica Dolenc
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zurich, Switzerland
Search for more papers by this authorNiels Hansen
Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, 70569 Stuttgart, Germany
Search for more papers by this authorAlan E. Mark
School of Chemistry and Molecular Biosciences, University of Queensland, St. Lucia, QLD 4072 Australia
Search for more papers by this authorChris Oostenbrink
Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Vienna, Austria
Search for more papers by this authorVictor H. Rusu
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zurich, Switzerland
Search for more papers by this authorLorna J. Smith
Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford, OX1 3QR UK
Search for more papers by this authorCorresponding Author
Wilfred F. van Gunsteren
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zurich, Switzerland
Search for more papers by this authorJane R. Allison
Centre for Theor. Chem. and Phys. & Institute of Natural and Mathematical Sciences, Massey Univ., Auckland, New Zealand
Biomolecular Interaction Centre, University of Canterbury, Christchurch, New Zealand
Maurice Wilkins Centre for Molecular Biodiscovery, New Zealand
Search for more papers by this authorXavier Daura
Institute of Biotechnology and Biomedicine, Universitat Autònoma de Barcelona (UAB), 08193 Barcelona, Spain
Catalan Institution for Research and Advanced Studies (ICREA), 08010 Barcelona, Spain
Search for more papers by this authorJožica Dolenc
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zurich, Switzerland
Search for more papers by this authorNiels Hansen
Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, 70569 Stuttgart, Germany
Search for more papers by this authorAlan E. Mark
School of Chemistry and Molecular Biosciences, University of Queensland, St. Lucia, QLD 4072 Australia
Search for more papers by this authorChris Oostenbrink
Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Vienna, Austria
Search for more papers by this authorVictor H. Rusu
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zurich, Switzerland
Search for more papers by this authorLorna J. Smith
Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford, OX1 3QR UK
Search for more papers by this authorGraphical Abstract
Making the right choice: Deriving structural information from experimentally measured data is a process beset with theoretical and practical problems. The effects of the various assumptions and approximations involved in the process of biomolecular structure determination are discussed and a list of choices to be avoided is provided.
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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