Fig. 1: ANSURR analysis of four models from NMR ensembles for the DNA binding domain of the human Forkhead transcription factor AFX (PDB ID 1e17).

In the four plots, the blue lines show the flexibility predicted by RCI while the orange lines show flexibility predicted by FIRST. In the center of the figure is the ANSURR analysis showing the RMSD and correlation scores derived from the four models. The two models on the right are from the CNW dataset²⁷ (refined in explicit solvent), while the two on the left are from the CNS set (refined in vacuo). As is typical, the CNW-refined structures have better RMSD, meaning that the calculated flexibilities compare well on average. The two models at the bottom have poor correlations, because the locations of the peaks do not match well between RCI and FIRST. The two at the top both have good correlations, because the locations of the peaks do match, even though (in the case of the top left structure) their heights are very different.