Preprint Review Version 1 Preserved in Portico This version is not peer-reviewed

Integration of Nanometer-range Label-to-label Distances and their Distributions into Modelling Approaches

Version 1 : Received: 1 August 2022 / Approved: 2 August 2022 / Online: 2 August 2022 (11:21:32 CEST)

How to cite: Jeschke, G. Integration of Nanometer-range Label-to-label Distances and their Distributions into Modelling Approaches. Preprints 2022, 2022080065 (doi: 10.20944/preprints202208.0065.v1). Jeschke, G. Integration of Nanometer-range Label-to-label Distances and their Distributions into Modelling Approaches. Preprints 2022, 2022080065 (doi: 10.20944/preprints202208.0065.v1).

Abstract

Labelling techniques such as electron paramagnetic resonance spectroscopy and single-molecule fluorescence resonance energy transfer, allow access to distances in the range of tens of angstroms, corresponding to the size of proteins and small to medium-sized protein complexes. Such measurements do not require long-range ordering and are therefore applicable to systems with partial disorder. Data from spin-label-based measurements can be processed into distance distributions that provide information about the extent of such disorder. Using such information in modelling presents several challenges, including a small number of restraints, the influence of the label itself on the measured distance and distribution width, and balancing the fitting quality of the long-range restraints with the fitting quality of other restraint subsets. Starting with general considerations about integrative and hybrid structural modelling, this review provides an overview of recent approaches to these problems and identifies where further progress is needed.

Keywords

EPR spectroscopy; double electron electron resonance; FRET; ensemble model; intrinsic disorder; structural biology; site-directed spin labelling; molecular force fields

Subject

BIOLOGY, Other

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