Peptide crystal growth via vapor diffusion. Crystal structure of glycyl-L-tyrosyl-L-alanine dihydrate.

D S Eggleston, P W Baures
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Abstract

The structure of a dihydrated form of glycyl-L-tyrosyl-L-alanine (GYA) has been determined as part of a series of peptide structural investigations and development of microscale vapor diffusion experiments for peptide crystal growth. Crystals were grown by the hanging-drop method against sodium acetate. The tripeptide is a zwitterion in the crystal, adopting an extended conformation through glycine, a nearly perpendicular bend at tyrosine and a reverse turn for the C-terminal carboxylate. Principal backbone torsion angles are psi 1 175(1) degrees, omega 2 173(1) degrees, phi 2 -119(1) degrees, psi 2 120(1) degrees, omega 3 172(1) degrees, phi 3 -73(1) degrees, psi 31 -9(1) degrees, psi 32 171(1) degrees. The tyrosyl side chain adopts an unusual orientation (chi 1/2 = -86(1) degrees). The relationship of the GYA.2H2O structure to GYA sequences in proteins is examined, particularly as regards its helix-forming potential. Crystal data: C14H19N3O4.2H2O, M(r) = 345.36, orthorhombic, P2(1)2(1)2(1), a = 4.810 (4), b = 11.400(7), c = 30.162(23)A, V = 1653.8(24)A-3, Z = 4, Dx = 1.387 Mgm-3, lambda(CuK- alpha) = 1.540 A, mu = 9.053 mm-1, F(000) = 736, T = 199 K, R = 0.041 for 1458 observations with I greater than or equal to 3 sigma(I).

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通过蒸汽扩散生长肽晶体。二水合甘酰基-酪氨酸-丙氨酸的晶体结构。
二水合形式的甘酰基- l-酪氨酸- l-丙氨酸(GYA)的结构已经确定,作为肽结构研究和微尺度蒸汽扩散实验的一部分,用于肽晶体生长。用悬滴法在乙酸钠环境下生长晶体。该三肽在晶体中为两性离子,在甘氨酸处呈延伸构象,在酪氨酸处呈几乎垂直的弯曲,在c端羧酸盐处呈相反的弯曲。主要的骨干扭力角是psi 1 175(1)度,omega 2 173(1)度,phi 2 -119(1)度,psi 2 120(1)度,omega 3 172(1)度,psi 3 -73(1)度,psi 31 -9(1)度,psi 32 171(1)度。酪氨酸侧链的取向不同寻常(chi 1/2 = -86(1)度)。研究了GYA. 2h2o结构与蛋白质中GYA序列的关系,特别是关于其螺旋形成潜力。晶体数据:C14H19N3O4.2H2O, M(r) = 345.36,正交,P2(1)2(1)2(1), a = 4.810 (4), b = 11.400(7), c = 30.162(23) a, V = 1653.8(24) a -3, Z = 4, Dx = 1.387 mg -3, lambda(CuK- alpha) = 1.540 a, mu = 9.053 mm-1, F(000) = 736, T = 199 K, r = 0.041, I大于等于3 sigma(I)。
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