论文标题
对使用Redcraft成功确定PF2048.1的最低数据要求的调查
An Investigation of Minimum Data Requirement for Successful Structure Determination of Pf2048.1 with REDCRAFT
论文作者
论文摘要
通过NMR光谱阐明蛋白质结构的传统方法依赖于距离约束，也称为核过度大冲突效应（NOES）。 NOE用作NMR光谱确定结构的主要来源是耗时且昂贵的。残留的偶极耦合（RDC）已成为NMR光谱法进行结构计算的替代方法。在这项工作中，我们报告了从RDC数据中计算新蛋白质PF2048.1的结构结果，并确定了使用软件包Redcraft成功计算成功结构的最小数据要求。我们的调查首先是在两个对齐介质中利用四组合成RDC数据，然后通过将RDC数据分别从两个对齐介质中降低到{CN，NH}和{NH}的最终限制。我们的结果表明，该蛋白质的结构阐明，只有{Cn，NH}和{NH}的结构在目标结构的0.533Å之内。
Traditional approaches to elucidation of protein structures by NMR spectroscopy rely on distance restraints also know as nuclear Overhauser effects (NOEs). The use of NOEs as the primary source of structure determination by NMR spectroscopy is time consuming and expensive. Residual Dipolar Couplings (RDCs) have become an alternate approach for structure calculation by NMR spectroscopy. In this work we report our results for structure calculation of the novel protein PF2048.1 from RDC data and establish the minimum data requirement for successful structure calculation using the software package REDCRAFT. Our investigations start with utilizing four sets of synthetic RDC data in two alignment media and proceed by reducing the RDC data to the final limit of {CN, NH} and {NH} from two alignment media respectively. Our results indicate that structure elucidation of this protein is possible with as little as {CN, NH} and {NH} to within 0.533Å of the target structure.
