SASpy：一种用于根据小角X射线散射数据对混合模型进行操作和优化的PyMOL插件。
SASpy: a PyMOL plugin for manipulation and refinement of hybrid models against small angle X-ray scattering data.
作者信息
Panjkovich Alejandro, Svergun Dmitri I
机构信息
European Molecular Biology Laboratory, Hamburg Outstation, EMBL C/O DESY, Hamburg 22607, Germany.
出版信息
Bioinformatics. 2016 Jul 1;32(13):2062-4. doi: 10.1093/bioinformatics/btw071. Epub 2016 Feb 28.
UNLABELLED
Complex formation and conformational transitions of biological macromolecules in solution can be effectively studied using the information about overall shape and size provided by small angle X-ray scattering (SAXS). Hybrid modeling is often applied to integrate high-resolution models into SAXS data analysis. To facilitate this task, we present SASpy, a PyMOL plugin that provides an easy-to-use graphical interface for SAXS-based hybrid modeling. Through a few mouse clicks in SASpy, low-resolution models can be superimposed to high-resolution structures, theoretical scattering profiles and fits can be calculated and displayed on-the-fly. Mouse-based manual rearrangements of complexes are conveniently applied to rapidly check and interactively refine tentative models. Interfaces to automated rigid-body and flexible refinement of macromolecular models against the experimental SAXS data are provided.
AVAILABILITY AND IMPLEMENTATION
SASpy is available as open source at: github.com/emblsaxs/saspy/. Working installations of both PyMOL (www.pymol.org) and ATSAS (www.embl-hamburg.de/biosaxs/download.html) are required.
CONTACT
未标注
利用小角X射线散射（SAXS）提供的关于整体形状和大小的信息，可以有效地研究溶液中生物大分子的复合物形成和构象转变。混合建模通常用于将高分辨率模型整合到SAXS数据分析中。为了便于完成这项任务，我们展示了SASpy，这是一个PyMOL插件，为基于SAXS的混合建模提供了一个易于使用的图形界面。通过在SASpy中点击几下鼠标，低分辨率模型可以叠加到高分辨率结构上，理论散射曲线和拟合可以实时计算并显示。基于鼠标的复合物手动重排可方便地用于快速检查和交互式优化暂定模型。提供了针对实验SAXS数据对大分子模型进行自动刚体和柔性优化的接口。
可用性和实现方式
SASpy可在以下网址作为开源获取：github.com/emblsaxs/saspy/。需要安装PyMOL（www.pymol.org）和ATSAS（www.embl-hamburg.de/biosaxs/download.html）并使其正常运行。
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