Sukanya Sasmal, James Lincoff, Teresa Head-Gordon Biophysical Journal

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Effect of a Paramagnetic Spin Label on the Intrinsically Disordered Peptide Ensemble of Amyloid-β Sukanya Sasmal, James Lincoff, Teresa Head-Gordon Biophysical Journal Volume 113, Issue 5, Pages 1002-1011 (September 2017) DOI: 10.1016/j.bpj.2017.06.067 Copyright © 2017 Biophysical Society Terms and Conditions

Figure 1 Schematic of MTSL. MTSL is a commonly used PRE tag because of its sulfhydryl specificity and side-chain flexibility. The oxygen atom is the paramagnetic center. To see this figure in color, go online. Biophysical Journal 2017 113, 1002-1011DOI: (10.1016/j.bpj.2017.06.067) Copyright © 2017 Biophysical Society Terms and Conditions

Figure 2 Probability distribution of the radius of gyration of the simulated Aβ42 (dash-dotted line) and MTSL-Cys-Aβ42 (solid line) ensembles. To see this figure in color, go online. Biophysical Journal 2017 113, 1002-1011DOI: (10.1016/j.bpj.2017.06.067) Copyright © 2017 Biophysical Society Terms and Conditions

Figure 3 Percentage of simulated Aβ42 (dotted line) and MTSL-Cys-Aβ42 (solid line) ensembles involved in different types of secondary structure: α-helix (top), β-bridges or β−strands (middle), and turns (bottom). Standard deviations are based on differences between the two ensembles generated from REMD and TCW sampling. To see this figure in color, go online. Biophysical Journal 2017 113, 1002-1011DOI: (10.1016/j.bpj.2017.06.067) Copyright © 2017 Biophysical Society Terms and Conditions

Figure 4 Representative configuration of the MTSL-Cys-Aβ42 ensemble, showing increased side-chain interactions between MTSL-Cys and Leu34 and Met35, which contributes to a more collapsed structural ensemble and β-strand pairings (darker shade) between residues 29–32and 36–38. This new β-structure is present in negligible amounts in the untagged peptide. Chimera ((73); University of California, San Francisco) was used to generate the molecular graphics. To see this figure in color, go online. Biophysical Journal 2017 113, 1002-1011DOI: (10.1016/j.bpj.2017.06.067) Copyright © 2017 Biophysical Society Terms and Conditions

Figure 5 Heavy-atom contact map of the simulated ensembles of Aβ42 (top) and MTSL-Cys-Aβ42 (bottom). The contact maps portray the probability of interactions between each pair of residues in the simulated monomer ensembles. A contact is represented between two residues if any of their heavy atoms are <5 Å apart, and it is averaged over the ensemble to represent it with a probability ranging from 0 (black) to 1 (white). To see this figure in color, go online. Biophysical Journal 2017 113, 1002-1011DOI: (10.1016/j.bpj.2017.06.067) Copyright © 2017 Biophysical Society Terms and Conditions

Figure 6 Calculated local residual dipolar couplings for Aβ42 and MTSL-Cys-Aβ42. Results are generated based on local alignments using the ENSEMBLE software package (58). Biophysical Journal 2017 113, 1002-1011DOI: (10.1016/j.bpj.2017.06.067) Copyright © 2017 Biophysical Society Terms and Conditions

Figure 7 Comparison of the simulated 1H-15N NOE enhancement for Aβ42 (dotted line) and MTSL-Cys-Aβ42 (solid line) from REMD simulations. Higher values in the tagged peptide support a more ordered backbone. To see this figure in color, go online. Biophysical Journal 2017 113, 1002-1011DOI: (10.1016/j.bpj.2017.06.067) Copyright © 2017 Biophysical Society Terms and Conditions