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首页> 外文期刊>Journal of magnetic resonance >High-Resolution Four-Dimensional HMQC-NOESY-HSQC Spectroscopy
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High-Resolution Four-Dimensional HMQC-NOESY-HSQC Spectroscopy

机译：高分辨率四维HMQC-NOESY-HSQC光谱

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摘要

Practical optimization of the 4D [~1H, ~(13)C, ~(13)C, ~1H] HMQC-NOESY-HSQC experiment in terms of distribution of resolution over the indirect dimensions is analyzed in detail. Recommendations for an optimal experiment are based on computer simulations assessing the effective resolution of the experiment, defined as the percentage of all possible NOE cross peaks that can be assigned unambiguously on the basis of the spectral data alone. Using actual ~(13)C-~1H spectra of the 18-kDa chaperone protein, the analysis shows that experiments with the best effective resolution are also among the most sensitive ones. When combined with an efficient aliasing scheme that reduces indirect spectral space 124-fold, a 4D experiment that yields unambiguous assignments for 41% of all possible NOE cross peaks can be recorded in 28 h. A high-resolution experiment, which can be recorded in 8 days, yields 61% unambiguous assignments and can be analyzed more easily using standard NMR display software. The predictions are verified with experimental 4D spectra from which 1850 NOEs (914 long-range) were extracted for the 18-kDa chaperone protein.
机译：详细分析了4D [〜1H，〜（13）C，〜（13）C，〜1H] HMQC-NOESY-HSQC实验在间接尺寸上的分辨率分布方面的实际优化。最佳实验的建议是基于评估实验有效分辨率的计算机模拟，定义为可以仅根据光谱数据明确分配的所有可能的NOE交叉峰的百分比。使用18-kDa伴侣蛋白的实际〜（13）C-〜1H光谱，分析表明，具有最佳有效分辨率的实验也是最敏感的实验之一。当与减少间接光谱空间124倍的有效混叠方案结合使用时，可以在28小时内记录对所有可能的NOE交叉峰的41％进行明确分配的4D实验。可以在8天之内进行记录的高分辨率实验，可以产生61％的明确赋值，并且可以使用标准NMR显示软件更轻松地进行分析。通过实验4D光谱验证了这些预测，从中提取了1850个NOE（914个远程）的18kDa伴侣蛋白。

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