X-Ray crystallographic signature of supramolecular triple helix formation from a water soluble synthetic tetrapeptide

Single crystal X-ray diffraction studies on the water soluble, synthetic tetrapeptide Tyr(1)-Aib(2)-Tyr(3)-Val(4)1 with a non-coded amino acid residue (Aib: (alpha)-amino isobutyric acid) reveal that the peptide adopts an "S"-shaped molecular structure which self-assembles to form a supramolecular triple helix using various non-covalent interactions including water mediated hydrogen bonds in the solid state.