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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Quantitative Analysis of Solid-State Homonuclear Correlation Spectra of Antiparallel beta-Sheet Alanine Tetramers
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Quantitative Analysis of Solid-State Homonuclear Correlation Spectra of Antiparallel beta-Sheet Alanine Tetramers

机译：反平行β-片丙氨酸四聚体固态均核相关光谱的定量分析

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摘要

Poly-L-alanine (PLA) sequences are a key element in the structure of the crystalline domains of spider dragline silks, wild silkworm silks, antifreeze proteins, and amyloids. To date, no atomic level structures of antiparallel (AP)-PLA longer than Ala(4) have been reported using the single-crystal X-ray diffraction analysis. In this work, dipolar-assisted rotational resonance solid-state NMR spectra were observed to determine the effective internuclear distances of C-13 uniformly labeled alanine tetramer with antiparallel (AP) beta-sheet structure whose atomic coordinates are determined from the X-ray crystallographic analysis. Initial build-up rates, R-j,R-b were obtained from the build-up curves of the cross peaks by considering the internuclear distances arising in the master equation. Subsequently, experimentally obtained effective internuclear distances, r(j,k)(eff)(obs), were compared with the calculated r(j,k)(eff)(calc) values obtained from the X-ray crystallographic data. Fairly good correlation between r(j,k)(eff)(obs) and r(j,k)(eff)(calc) was obtained in the range of 1.0-6.0 angstrom, with the standard deviation of 0.244 angstrom, without considering the zero-quantum line-shape functions. It was further noted that the internuclear distances of intermolecular contributions provide details relating to the molecular packing in solid-state samples. Thus, the present data agree well with AP-beta-sheet packing but do not agree with P-beta-sheet packing.
机译：聚-L-丙氨酸（PLA）序列在蜘蛛拖丝，野蚕丝绸，抗冻蛋白，淀粉样蛋白和的晶畴的结构的关键要素。迄今为止，反平行（AP）-PLA的没有原子水平结构比丙氨酸更长（4）使用单晶X射线衍射分析的报道。在这项工作中，偶极辅助旋转共振的固态NMR谱中观察到，以确定C-13均匀地标记的丙氨酸四聚体与反平行（AP）β-片层结构，其原子坐标是从X射线晶体确定的有效核间距分析。初始积聚率，R-J，R-B分别通过考虑主方程中产生的核间距从交叉峰的累积曲线获得。接着，通过实验获得的有效的核间距，R（J，K）（EFF）（OBS），用所计算出的R（J，K）（EFF）（计算值）从X射线晶体学数据得到的值进行比较。在1.0-6.0埃的范围内，得到R（J，K）（EFF）（OBS）和r（J，K）（EFF）（计算值）之间相当良好的相关性，具有0.244埃的标准偏差，而没有考虑零量子线形状函数。有人还指出，分子间捐款核间距提供与固态样品中的分子堆积细节。因此，本数据与AP-β-片层填料吻合，但不与P-β-片层填料同意。

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