Extended Data Fig. 4: Composition of fragments used for all-atom simulations.
a) Amino acid content of the SYGQ LC and fragments 11-54 and 120-163 used for all-atom simulations. b) Amino acid content of the FUS RGG domains. Fragments used for all-atom simulations (RGG1 220-267, RGG2 372-419 and RGG3 454-501) contain similar amino acid compositions to their experimental counterparts. c) Amino acid content of RNA polymerase C-terminal tail heptads 27-52. d) 15N spin relaxation parameters for FUS RGG3 in the dispersed phase from experiment and simulations. The segments used for simulations are shorter, explaining the discrepancies at the termini. Experimental data are plotted as mean ± propagated best-fit parameter confidence interval equal to 1 s.d in one representative data set of two independent experiments. Simulated data are plotted as mean ± s.e.m of n = 12 independent trajectories launched from randomly selected equilibrated ensemble members. E) Free energy landscape as a function of van der Waals contacts formed between hydrophobic atoms in FUS 11-54 or FUS 120-163 and RGG1, RGG2 or RGG3 from simulations. The use of different 44-amino acid fragments of FUS LC in the simulations produces differences in the energy landscapes, suggesting that the amino acid variation between the fragments used can have an impact on the number of contacts. Data are plotted as mean ± s.e.m of n = 5 equal divisions of the total data set from one data set with n = 16 independent replicas using PTWTE. F) Radius of gyration distribution of three different 44-residue long RGG fragments in single-chain simulations. The differences in compaction within the simulation system reflects the differences in amino acid composition of each RGG fragment. Data are plotted as mean ± s.e.m of n = 5 equal divisions of the total data set as in (e).
