通过WATERGATE优化的TROSY谱精确测量小分子或无序蛋白中的(3)J(HNHα)耦合常数。
Accurate measurement of (3)J(HNHα) couplings in small or disordered proteins from WATERGATE-optimized TROSY spectra.
作者信息
Roche Julien, Ying Jinfa, Bax Ad
机构信息
Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892, USA.
出版信息
J Biomol NMR. 2016 Jan;64(1):1-7. doi: 10.1007/s10858-015-0004-y. Epub 2015 Dec 10.
Abstract
Provided that care is taken in adjusting the WATERGATE element of a (1)H-(15)N TROSY-HSQC experiment, such that neither the water magnetization nor the (1)H(α) protons are inverted by its final 180° pulse, (3)JHNHα couplings can be measured directly from splittings in the (1)H dimension of the spectrum. With band-selective (1)H decoupling, very high (15)N resolution can be achieved. A complete set of (3)JHNHα values, ranging from 3.4 to 10.1 Hz was measured for the 56-residue third domain of IgG-binding protein G (GB3). Using the H-N-C(α)-H(α) dihedral angles extracted from a RDC-refined structure of GB3, (3)JHNHα values predicted by a previously parameterized Karplus equation agree to within a root-mean-square deviation (rmsd) of 0.37 Hz with the experimental data. Values measured for the Alzheimer's implicated Aβ(1-40) peptide fit to within an rmsd of 0.45 Hz to random coil (3)JHNHα values.
摘要
只要在调整（1）H-（15）N TROSY-HSQC实验的水门控元件时小心谨慎，使得水的磁化强度和（1）H（α）质子都不会被其最后的180°脉冲反转，就可以直接从光谱的（1）H维度的裂分中测量（3）JHNHα耦合常数。通过带选择性的（1）H去耦，可以实现非常高的（15）N分辨率。对于IgG结合蛋白G（GB3）的56个残基的第三结构域，测量了一套完整的（3）JHNHα值，范围从3.4到10.1 Hz。利用从GB3的RDC精修结构中提取的H-N-C（α）-H（α）二面角，通过先前参数化的Karplus方程预测的（3）JHNHα值与实验数据的均方根偏差（rmsd）在0.37 Hz以内。对阿尔茨海默病相关的Aβ（1-40）肽测量的值与随机卷曲的（3）JHNHα值的rmsd在0.45 Hz以内。
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