论文标题
从溶液X射线散射中的体外电子密度完善广角状态
In Vitro Electron Density Refinement from Solution X-ray Scattering in the Wide-Angle Regime
论文作者
论文摘要
我们提出了频率行进，FM，一种算法，该算法从小角度和广角方案中的X射线散射数据中精炼了三维电子密度分布。该算法基于一系列优化步骤，沿着频率（相互）空间进行进度，并以相应的真实空间分辨率提炼了详细的周期结构。缓冲液的减法和排除的体积，从样品中提取目标生物分子的特征的关键因素，用于使用隐式密度模型。我们提供FM算法的数值和分析基础。我们通过在结构化和非结构化的核酸系统中应用来证明这一技术，其中较高的分辨率特征是从低分辨率重建中雕刻而成的，因为算法将其逐渐成长为较大的角度。
We present Frequency Marching, FM, an algorithm that refines three-dimensional electron density distributions from solution X-ray scattering data in both the small- and wide-angle regimes. This algorithm is based on a series of optimization steps, marching along the frequency (reciprocal) space and refining detailed periodic structures with the corresponding real-space resolution. Buffer subtraction and excluded volumes, key factors in extracting the signatures of the biomolecule of interest from the sample, are accounted for using implicit density models. We provide the numerical and analytical basis of the FM algorithm. We demonstrate this technique by application to structured and unstructured nucleic acid systems, where higher resolution features are carved out of low resolution reconstructions as the algorithm marches into wider angles.
