Fig. 4: FARFAR-NMR ensemble broadly samples non-canonical sugar-backbone torsion angles relative to Anton-MD-NMR. | Nature Communications

Fig. 4: FARFAR-NMR ensemble broadly samples non-canonical sugar-backbone torsion angles relative to Anton-MD-NMR.

From: Rapid and accurate determination of atomistic RNA dynamic ensemble models using NMR and structure prediction

Fig. 4: FARFAR-NMR ensemble broadly samples non-canonical sugar-backbone torsion angles relative to Anton-MD-NMR.The alternative text for this image may have been generated using AI.

a Overlay of the dynamic ensembles of the TAR bulge. b RNA backbone torsion angles exhibiting different and similar distributions between Anton-MD-NMR and FARFAR-NMR are colored red and green, respectively (“Methods”). c 2D density maps of δ versus γ comparing Anton-MD-NMR and FARFAR-NMR ensembles (N = 2000) for bulge residues as well as A22 and U40. The bin width is 20°. d Structure of the ribose moiety in C3′-endo and C2′-endo conformations. e Population of C2′-endo pucker at bulge residues as well as A22 and U40 in the FARFAR-library (N = 10,000, red open), FARFAR-NMR (N = 20 × 100 = 2000, red fill), Anton-MD library (N = 10,000, blue open) and Anton-MD-NMR (N = 20 × 100 = 2000, blue fill). Experimental estimates of the C2′-endo population based on 13C chemical shifts are indicated above the bars (“Methods”). f The population of conformers in the ensemble as a function of the number of C2′-endo bulge residues for FARFAR-NMR (red, N = 20 × 100 = 2000) and Anton-MD-NMR (blue, N = 20 × 100 = 2000).

Back to article page