Evaluation of the reliability of the maximum entropy method for reconstructing 3D and 4D NOESY-type NMR spectra of proteins.
Evaluation of the reliability of the maximum entropy method for reconstructing 3D and 4D NOESY-type NMR spectra of proteins.
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评估最大熵法重建蛋白质 3D 和 4D NOESY 型 NMR 谱的可靠性。
DOI：
10.1016/j.bbrc.2014.12.088
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
Y.
中科院分区：
文献类型：
--
作者：
Shigemitsu;Y.;Ikeya;T.;Yamamoto;A.;Tsuchie;Y.;Mishima;M.;Smith;B. O.;Guentert;P. & Ito;Y.
尽管4D NMR实验在分析方面具有优势，但由于测量持续时间长和数字分辨率有限，4D NMR实验仍然很少用作蛋白质NMR项目的常规工具。最近，用于加速多维NMR实验的新的采集技术，例如非线性采样，结合非傅立叶变换数据处理方法，已经被提出来有益于4D NMR实验。最大熵（MaxEnt）方法已被用于重建非线性采样的多维NMR数据。然而，从MaxEnt处理，特别是，在NOESY光谱所产生的文物尚未明确评估与其他方法，如定量最大熵，多维分解，压缩sensing.We比较MaxEnt与其他方法在重建3D NOESY数据采集与各种减少稀疏采样时间表，发现MaxEnt是强大的，快速和竞争力与其他方法相比。接下来，将非线性采样和MaxEnt处理应用于4D NOESY实验，并通过从NOE导出的距离约束计算3D结构来评估MaxEnt伪影的效果。我们的研究结果表明，即使使用从1.6%随机选择的间接尺寸采样点重建的NOESY光谱，也可以获得足够收敛和准确的结构（平均值的RMSD为0.91 μ m，参考结构的RMSD为1.36 μ m）。这表明，3D MaxEnt处理结合非线性采样时间表仍然是快速获取蛋白质高分辨率4D NOESY光谱的有用和有利的选择。
Despite their advantages in analysis, 4D NMR experiments are still infrequently used as a routine tool in protein NMR projects due to the long duration of the measurement and limited digital resolution. Recently, new acquisition techniques for speeding up multidimensional NMR experiments, such as nonlinear sampling, in combination with non-Fourier transform data processing methods have been proposed to be beneficial for 4D NMR experiments. Maximum entropy (MaxEnt) methods have been utilised for reconstructing nonlinearly sampled multi-dimensional NMR data. However, the artefacts arising from MaxEnt processing, particularly, in NOESY spectra have not yet been clearly assessed in comparison with other methods, such as quantitative maximum entropy, multidimensional decomposition, and compressed sensing.We compared MaxEnt with other methods in reconstructing 3D NOESY data acquired with variously reduced sparse sampling schedules and found that MaxEnt is robust, quick and competitive with other methods. Next, nonlinear sampling and MaxEnt processing were applied to 4D NOESY experiments, and the effect of the artefacts of MaxEnt was evaluated by calculating 3D structures from the NOE-derived distance restraints. Our results demonstrated that sufficiently converged and accurate structures (RMSD of 0.91 Å to the mean and 1.36 Å to the reference structures) were obtained even with NOESY spectra reconstructed from 1.6% randomly selected sampling points for indirect dimensions. This suggests that 3D MaxEnt processing in combination with nonlinear sampling schedules is still a useful and advantageous option for rapid acquisition of high-resolution 4D NOESY spectra of proteins.
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影响因子：
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