NMR paper Fine refinement of solid-state molecular structures of Leu- and Met-enkephalins by NMR crystallography.

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[NMR paper] Fine refinement of solid-state molecular structures of Leu- and Met-enkephalins by NMR crystallography.

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11-14-2014, 08:40 PM

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Fine refinement of solid-state molecular structures of Leu- and Met-enkephalins by NMR crystallography.

Related Articles Fine refinement of solid-state molecular structures of Leu- and Met-enkephalins by NMR crystallography.

J Phys Chem B. 2014 Mar 27;118(12):3298-309

Authors: Pawlak T, Potrzebowski MJ

Abstract
This paper presents a methodology that allows the fine refinement of the crystal and molecular structure for compounds for which the data deposited in the crystallographic bases are of poor quality. Such species belong to the group of samples with molecular disorder. In the Cambridge Crystallographic Data Center (CCDC), there are approximately 22,000 deposited structures with an R-factor over 10. The powerful methodology we present employs crystal data for Leu-enkephalin (two crystallographic forms) with R-factor values of 14.0 and 8.9 and for Met-enkephalin (one form) with an R-factor of 10.5. NMR crystallography was employed in testing the X-ray data and the quality of the structure refinement. The GIPAW (gauge invariant projector augmented wave) method was used to optimize the coordinates of the enkephalins and to compute NMR parameters. As we reveal, this complementary approach makes it possible to generate a reasonable set of new coordinates that better correlate to real samples. This methodology is general and can be employed in the study of each compound possessing magnetically active nuclei.

PMID: 24605867 [PubMed - indexed for MEDLINE]

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