Acta Crystallographica Section B

Structural Science

Volume 56, Part 4 (August 2000)

Acta Cryst. (2000). B56, 728-737 [doi:10.1107/S0108768100004390]

Electron density and electrostatic properties of two peptide molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid dihydrate

V. Pichon-Pesme, H. Lachekar, M. Souhassou and C. Lecomte

Abstract: The electron density and electrostatic properties of Tyr-Gly-Gly and Gly-Asp molecules have been determined from high-resolution X-ray diffraction data at 123 K. Topological properties of the charge distribution are discussed and compared with those derived from other experimental studies on peptide molecules, and the characteristics of the (3,-1) critical points of the C=O, C-N, C-C bonds are analysed. Crystal data for Tyr-Gly-Gly: C₁₃H₁₇N₃O₅·H₂O, M_r = 313, orthorhombic, P2₁2₁2₁, Z = 4, T = 123 ± 2 K; lattice parameters: a = 7.984 (2), b = 9.535 (3), c = 18.352 (5) Å, V = 1397.1 (6) Å³, D_x = 1.49 g cm^-3, [bold mu] = 1.2 cm^-1 for [bold lambda] _Mo = 0.7107 Å. Crystal data for Gly-Asp: C₆H₁₀N₂O₅·2H₂O, M_r = 212, orthorhombic, P2₁2₁2₁, Z = 4, T = 123 ± 2 K; lattice parameters: a = 9.659 (1), b = 9.672 (1), c = 10.739 (1) Å, V = 1003.3 (4) Å³, D_x = 1.40 g cm^-3, [bold mu] = 1.3 cm^-1 for [bold lambda] _Mo = 0.7107 Å.

Online 1 August 2000


	Structure factor file (CIF format) (200.2 kbytes) Contains datablock YGG

	Structure factor file (CIF format) (172.8 kbytes) Contains datablock GD

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