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首页> 外文期刊>Acta crystallographica, Section D. Biological crystallography >Tools for macromolecular model building and refinement into electron cryo-microscopy reconstructions
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Tools for macromolecular model building and refinement into electron cryo-microscopy reconstructions

机译：用于大分子模型建立和细化为电子冷冻显微镜重建的工具

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摘要

The recent rapid development of single-particle electron cryo-microscopy (cryo-EM) now allows structures to be solved by this method at resolutions close to 3 angstrom. Here, a number of tools to facilitate the interpretation of EM reconstructions with stereochemically reasonable all-atom models are described. The BALBES database has been repurposed as a tool for identifying protein folds from density maps. Modifications to Coot, including new Jiggle Fit and morphing tools and improved handling of nucleic acids, enhance its functionality for interpreting EM maps. REFMAC has been modified for optimal fitting of atomic models into EM maps. As external structural information can enhance the reliability of the derived atomic models, stabilize refinement and reduce overfitting, ProSMART has been extended to generate interatomic distance restraints from nucleic acid reference structures, and a new tool, LIBG, has been developed to generate nucleic acid base-pair and parallel-plane restraints. Furthermore, restraint generation has been integrated with visualization and editing in Coot, and these restraints have been applied to both real-space refinement in Coot and reciprocal-space refinement in REFMAC.
机译：单粒子电子冷冻显微镜（cryo-EM）的最新快速发展现在允许通过这种方法以接近3埃的分辨率解析结构。在这里，描述了许多工具，以利于用立体化学上合理的全原子模型解释EM重建。 BALBES数据库已重新用作从密度图中识别蛋白质折叠的工具。对Coot的修改，包括新的Jiggle Fit和变形工具以及改进的核酸处理，增强了其解释EM图的功能。 REFMAC已经过修改，可以将原子模型最佳地拟合到EM映射中。由于外部结构信息可以增强派生的原子模型的可靠性，稳定精细化并减少过度拟合，因此ProSMART已得到扩展，可以从核酸参考结构生成原子间距离约束，并且已经开发了新的工具LIBG以生成核酸碱基对和平行平面约束。此外，约束生成已与Coot中的可视化和编辑集成在一起，并且这些约束已应用于Coot中的实际空间细化和REFMAC中的倒数空间细化。

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