Dataset - FRET-guided selection of RNA 3D structures

This repository contains the data supporting the manuscript "FRET-guided selection of RNA 3D structures." It includes 10,000 RNA 3D structures predicted by RNAComposer, FARFAR2, and AlphaFold3, along with their associated accessible contact volumes (ACVs) calculated using FRETraj. The downsampled subset of 1,000 structures per method which was used for the FRET analysis is also deposited. In addition, this dataset provides 10,000 conformational states extracted every 100 ps from each of six 1μs MD simulations. These structures were used both for FRET analysis and for structural validation based on WC base-pairing and KL divergence metrics. The extracted region of the kissing loop used for structural comparison across predicted and simulated states is also included in this dataset. To whom correspondence should be addressed: Tel: [phone] [e-mail] M.W., F.E., V.S., J.M., and R.B. gratefully acknowledge financial support by the European Social Fund Plus for Germany (ESF, Grant No. 100649226 to R.B.), the German Research Foundation (DFG, Grant No. 498128362 and 537331625 to R.B.), the University of Applied Sciences Mittweida, and Laserinstitut Hochschule Mittweida for further financial support. This project is cofinanced from tax revenues based on the budget adopted by the Saxon State Parliament and cofunded by the European Union. M.A., T.Z., and M.S. acknowledge the support from the Poznan University of Technology and the Institute of Bioorganic Chemistry of the Polish Academy of Sciences (statutory funds), as well as the National Science Centre, Poland (Grant No. 2024/53/B/ST6/02789 to M.S.). The funders had no role in study design, data collection and analysis or decision to publish.