title: Deriving Structural Information from Experimentally Measured Data on Biomolecules.
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 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 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.
authors.affiliation: Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093, Zurich, Switzerland.
authors.forename: Wilfred F
authors.identifier: 0000-0002-9583-7019
authors.initials: WF
authors.lastname: van Gunsteren
authors.affiliation: 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.
authors.forename: Jane R
authors.identifier: 0000-0002-5699-1726
authors.initials: JR
authors.lastname: Allison
authors.affiliation: Institute of Biotechnology and Biomedicine, Universitat Autònoma de Barcelona (UAB), 08193, Barcelona, Spain.|Catalan Institution for Research and Advanced Studies (ICREA), 08010, Barcelona, Spain.
authors.forename: Xavier
authors.identifier: 0000-0001-9235-6730
authors.initials: X
authors.lastname: Daura
authors.affiliation: Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093, Zurich, Switzerland.
authors.forename: Jožica
authors.initials: J
authors.lastname: Dolenc
authors.affiliation: Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, 70569, Stuttgart, Germany.
authors.forename: Niels
authors.initials: N
authors.lastname: Hansen
authors.affiliation: School of Chemistry and Molecular Biosciences, University of Queensland, St. Lucia, QLD 4072, Australia.
authors.forename: Alan E
authors.identifier: 0000-0001-5880-4798
authors.initials: AE
authors.lastname: Mark
authors.affiliation: Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Vienna, Austria.
authors.forename: Chris
authors.identifier: 0000-0002-4232-2556
authors.initials: C
authors.lastname: Oostenbrink
authors.affiliation: Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093, Zurich, Switzerland.
authors.forename: Victor H
authors.initials: VH
authors.lastname: Rusu
authors.affiliation: Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford, OX1 3QR, UK.
authors.forename: Lorna J
authors.identifier: 0000-0001-5040-9267
authors.initials: LJ
authors.lastname: Smith
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009842:Oligopeptides / Q000737:chemistry*; D011506:Proteins / Q000737:chemistry*
chemical_list: D000596:Amino Acids; D009842:Oligopeptides; D011506:Proteins
keywords: ambiguities; averaging; biomolecular structure determination; errors; experimental data