Deriving Structural Information from Experimentally Measured Data on Biomolecules. Issue 52 (8th November 2016)

• Record Type: Journal Article
• Authors: van Gunsteren, Wilfred F.; Allison, Jane R.; Daura, Xavier; Dolenc, Jožica; Hansen, Niels; Mark, Alan E.; Oostenbrink, Chris; Rusu, Victor H.; Smith, Lorna J.
• Is Part Of: Angewandte Chemie international edition. Volume 55:Issue 52(2016)
• Page Start: 15990
• Page End: 16010
• Publication Date: 2016-11-08
• Subjects: biomolecular structure determination -- averaging -- ambiguities -- experimental data -- errors; Chemistry -- Periodicals; 540
• DOI: 10.1002/anie.201601828
• Languages: English
• ISSNs: 1433-7851

Abstract

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 Q exp of an observable quantity Q into structural information is, however, a task beset with theoretical and practical problems: 1) insufficient or inaccurate values of Q exp, 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 Q exp, 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. 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.