Incipient Type II $\beta$ -Turn, Internal Water Bridge and Head-to-Tail Sequence in the Structure of Tri-$\alpha$ -Aminoisobutyric Acid Dihydrate

Jayashree, AN and Suresh, CG and Vijayan, M and Toniolo, C and Bonora, GM (1987) Incipient Type II $\beta$ -Turn, Internal Water Bridge and Head-to-Tail Sequence in the Structure of Tri-$\alpha$ -Aminoisobutyric Acid Dihydrate. In: Acta Crystallographica, Section C: Crystal Structure Communications, C43 (8). pp. 1618-1621.

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Abstract

$C_{12}H_{23}N_30_4.2H_2O$, $M_r$= 309, monoclinic, $P2_1$, a =8.504 (2), b = 11.287 (2), c = 8.922 (2) ] \AA, $\beta$= 108.65 $(1)^O$, V= 811.4 (4),$\AA^3$, Z = 2, $D_x$= 1.27 (2), $D_m=l.26Mgm^{-3}$, \lambda(Cu Ka)= 1.5418\AA, $\mu$ = 8.53 $cm^{-1}$, F(000) = 336, T= 293 K, final R = 0.040 for 1499 observed reflections. The bond angles in the central residue exhibit conformation-dependent -asymmetry about $C^\alpha$. The conformation of the molecule corresponds to an incipient type II' (or type II) $\beta$-turn. The structure contains an internal water bridge, involving two water molecules, which connects the terminal amino group and the carbonyl group of the second residue. An interesting feature of the crystal is a zigzag head-to-tail sequence centred around a $2_1$ screw axis.

Item Type:	Journal Article
Publication:	Acta Crystallographica, Section C: Crystal Structure Communications
Publisher:	International Union of Crystallography
Additional Information:	Copyright of this article belongs to International Union of Crystallography.
Department/Centre:	Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited:	24 Jun 2008
Last Modified:	19 Sep 2010 04:45
URI:	http://eprints.iisc.ac.in/id/eprint/14328

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