Comparative evaluation of spin-label modeling methods for protein structural studies.

Site-directed spin-labeling electron paramagnetic resonance spectroscopy is a powerful technique for the investigation of protein structure and dynamics. Accurate spin-label modeling methods are essential to make full quantitative use of site-directed spin-labeling electron paramagnetic resonance data for protein modeling and model validation. Using a set of double electron-electron resonance data from seven different site pairs on maltodextrin/maltose-binding protein under two different conditions using five different spin labels, we compare the ability of two widely used spin-label modeling methods, based on accessible volume sampling and rotamer libraries, to predict experimental distance distributions. We present a spin-label modeling approach inspired by canonical side-chain modeling methods and compare modeling accuracy with the established methods. Copyright © 2022 Biophysical Society. Published by Elsevier Inc. All rights reserved.

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Maxx H Tessmer, Elizabeth R Canarie, Stefan Stoll. Comparative evaluation of spin-label modeling methods for protein structural studies. Biophysical journal. 2022 Sep 20;121(18):3508-3519

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PMID: 35957530

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