Fine refinement of solid-state molecular structures of Leu- and Met-enkephalins by NMR crystallography.
Fine refinement of solid-state molecular structures of Leu- and Met-enkephalins by NMR crystallography.
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通过 NMR 晶体学精细精修亮氨酸和甲硫氨酸脑啡肽的固态分子结构。
DOI：
10.1021/jp500379e
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
M. Potrzebowski
中科院分区：
文献类型：
--
作者：
Tomasz Pawlak;M. Potrzebowski
本文提出了一种方法，允许精细细化的晶体和分子结构的化合物的数据沉积在晶体学基地是质量差。这些物种属于分子无序的样品组。在剑桥晶体学数据中心（CCDC）中，大约有22，000个沉积结构的R因子超过10。我们提出的强大的方法采用晶体数据的亮氨酸脑啡肽（两种晶体形式）的R-因子值为14.0和8.9和甲硫氨酸脑啡肽（一种形式）的R-因子为10.5。NMR晶体学用于测试X射线数据和结构细化的质量。采用GIPAW（规范不变投影增广波）方法优化脑啡肽的坐标，计算核磁共振参数。正如我们所揭示的，这种互补的方法使得有可能生成一组合理的新坐标，这些坐标与真实的样本更好地相关。这种方法是通用的，可用于研究具有磁活性核的每种化合物。
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.
通过魔角偏振反转自旋交换和魔角样品旋转 (PISEMAMAS) 获得的二维化学位移/异核偶极耦合光谱。
影响因子：
3.2
作者：
Ramamoorthy,A;Opella,SJ
通讯作者：
Opella,SJ
蛋氨酸脑啡肽的晶体结构。
DOI：
10.1016/s0006-291x(86)80476-4
发表时间：
1986
影响因子：
3.1
作者：
Mastropaolo,D;Camerman,A;Camerman,N
通讯作者：
Camerman,N
DOI：
10.1021/jp810138y
发表时间：
2009-02
期刊：
The journal of physical chemistry. A
影响因子：
--
作者：
Sylvian Cadars;A. Lesage;C. Pickard;P. Sautet;L. Emsley
通讯作者：
Sylvian Cadars;A. Lesage;C. Pickard;P. Sautet;L. Emsley