Supplementary materials for the scientific study on “Feather keratin in Pavo cristatus: A tentative structure”.

The Dataset consists of .pdb files obtained by AlphaFold. Avian F-keratin sequences of Pavo, Gallus and Larus spec. were comparatively analyzed for prediction and visualization of representative 3D structures of N-block and C-block F-keratin precursors as recently proposed by P. Russ, H.O.K. Kirchner, H. Peterlik & I.M. Weiss. Corresponding Ramachandran analyses of calculated Pavo F-keratin N-block and C-block, included here as graphical plots and CSV files of Phi (φ) and Psi (ψ) angles, agree with previously published experimental data. Tables are included for comparison of experimental SAXS and calculated structural features of previous and new F-keratin models, with a focus on X-ray diffraction data and density calculations. The Dataset contains relevant computational settings and describes the methodological workflow, especially for GROMACS simulations. A MPEG-4 Video file is included which shows a truncated version of Pavo F-keratin in water. This result confirms that the proposed protein folding and assembly mechanism would, in principle, be compatibel with tilting and stability of amorphous F-keratin filament precursors, a mandatory prerequisite for solidification into a biogenic super-alloy.