Structural Science Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate

Farid Benabicha (1, 2) , Virginie Pichon-Pesme (1) , Christian Jelsch (1) , Claude Lecomte (1) , Ahmed Khmou (2)

1 CRM2 - Cristallographie, Résonance Magnétique et Modélisations
2 UMI - جامعة مولاي إسماعيل = Université Moulay Ismaïl

The experimental electron density distribution in glycyl-L-threonine dihydrate has been investigated using single-crystal X-ray diffraction data at 110 K to a resolution of (sin [theta]/[lambda]) = 1.2 Å-1. Multipolar pseudo-atom refinement was carried out against 5417 observed data and the molecular electron density was analyzed using topological methods. The experimental electrostatic potential around the molecule is discussed in terms of molecular interactions. Crystal data: C6H12N2O4.2H2O, Mr = 212.2, orthorhombic, P212121, Z = 4, F(000) = 456 e, T = 110 K, a = 9.572 (3), b = 10.039 (3), c = 10.548 (2) Å, V = 1013.6 (4) Å3, Dx = 1.3 g cm-3, µ = 1.2 cm-1 for λMo = 0.7107 Å.

Mots clés: Glycyl-L-threonine dihydrate; Charge density; Electrostatic potential; Peptides

Domaines: Cristallographie; Biologie structurale [q-bio.BM]

Farid Benabicha, Virginie Pichon-Pesme, Christian Jelsch, Claude Lecomte, Ahmed Khmou. Structural Science Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate. Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2000, B56, pp.155-165. ⟨10.1107/s0108768199014251⟩. ⟨hal-01713030⟩