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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Joint X-ray and neutron refinement with phenix.refine.
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Joint X-ray and neutron refinement with phenix.refine.

机译：联合x射线和中子细化

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摘要

Approximately 85% of the structures deposited in the Protein Data Bank have been solved using X-ray crystallography, making it the leading method for three-dimensional structure determination of macromolecules. One of the limitations of the method is that the typical data quality (resolution) does not allow the direct determination of H-atom positions. Most hydrogen positions can be inferred from the positions of other atoms and therefore can be readily included into the structure model as a priori knowledge. However, this may not be the case in biologically active sites of macromolecules, where the presence and position of hydrogen is crucial to the enzymatic mechanism. This makes the application of neutron crystallography in biology particularly important, as H atoms can be clearly located in experimental neutron scattering density maps. Without exception, when a neutron structure is determined the corresponding X-ray structure is also known, making it possible to derive the complete structure using both data sets. Here, the implementation of crystallographic structure-refinement procedures that include both X-ray and neutron data (separate or jointly) in the PHENIX system is described.
机译：大约85%的结构存入蛋白质数据银行已经解决了x射线晶体学,使其成为领导方法三维结构大分子的决心。典型的方法的局限性数据质量(分辨率)不允许直接测定氢原子的位置。氢的位置可以推断的其他原子的位置,因此可以容易包括结构模型先验知识。生物活性的大分子的存在和位置氢酶是至关重要的机制。晶体学生物学尤其是重要,因为可以明显位于H原子中子散射实验密度地图。没有例外,当一个中子结构确定相应的x射线结构也称,推导出成为可能完整的结构使用两个数据集。晶体的实现structure-refinement程序包括x射线和中子数据(单独或联合)凤凰系统描述。

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