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EPR Spectra of Transition-Metal Proteins: the Benefits of Data Deposition in Standard Formats

机译：过渡金属蛋白的EPR光谱：标准格式的数据沉积的好处

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Electron paramagnetic resonance (EPR) spectroscopy can provide answers to significant questions about structure and function in biochemistry. Often EPR spectra of proteins containing transition-metal centers and radicals show the influence of electron spin–spin interactions between paramagnets. Analysis of these spectra provides information about distances and molecular orientations. For small proteins, the shape of the EPR spectra is sensitive to freezing effects, and to changes in the solvent environment; intermolecular spin–spin interactions are also observed. For large complex proteins, details of the EPR spectra are often highly conserved in evolution. Reference spectra of paramagnetic proteins are an aid to identification. The sharing of data is becoming a requirement in the public funding of research, and deposition in public databases is already standard for information such as protein structures and gene sequences. This would require the adoption of standard file formats, such as JCAMP-DX (Joint Committee on Atomic and Molecular Physical Data Exchange) or Bruker BES3T (Bruker EPR Standard for Spectrum Storage and Transfer). An archive of EPR spectra of different types of paramagnetic proteins would assist the identification of paramagnetic centers in biological materials. It would increase the profile of research data, allow comparison of different studies, and further interpretation of data in the light of subsequent discoveries.
机译：电子顺磁共振（EPR）光谱可以为有关生物化学中结构和功能的重大问题提供答案。包含过渡金属中心和自由基的蛋白质的EPR谱通常显示出顺磁性之间电子自旋相互作用的影响。这些光谱的分析提供了有关距离和分子取向的信息。对于小蛋白质，EPR光谱的形状对冷冻效应和溶剂环境的变化敏感。还观察到分子间自旋-自旋相互作用。对于大的复杂蛋白，EPR谱图的细节在进化中通常是高度保守的。顺磁性蛋白质的参考光谱有助于鉴定。数据共享已成为公共研究经费的要求，并且在公共数据库中存放蛋白质和蛋白质结构和基因序列等信息已成为标准。这将需要采用标准文件格式，例如JCAMP-DX（原子与分子物理数据交换联合委员会）或Bruker BES 3 T（布鲁克EPR频谱存储和传输标准）。存档不同类型顺磁性蛋白质的EPR光谱档案将有助于鉴定生物材料中的顺磁性中心。它将增加研究数据的概况，允许比较不同的研究，并根据随后的发现进一步解释数据。

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