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RCrane:半自动RNA模型构建。

RCrane: semi-automated RNA model building.

作者信息

Keating Kevin S, Pyle Anna Marie

机构信息

Department of Molecular, Cellular and Developmental Biology, Yale University, New Haven, CT 06511, USA.

出版信息

Acta Crystallogr D Biol Crystallogr. 2012 Aug;68(Pt 8):985-95. doi: 10.1107/S0907444912018549. Epub 2012 Jul 17.

Abstract

RNA crystals typically diffract to much lower resolutions than protein crystals. This low-resolution diffraction results in unclear density maps, which cause considerable difficulties during the model-building process. These difficulties are exacerbated by the lack of computational tools for RNA modeling. Here, RCrane, a tool for the partially automated building of RNA into electron-density maps of low or intermediate resolution, is presented. This tool works within Coot, a common program for macromolecular model building. RCrane helps crystallographers to place phosphates and bases into electron density and then automatically predicts and builds the detailed all-atom structure of the traced nucleotides. RCrane then allows the crystallographer to review the newly built structure and select alternative backbone conformations where desired. This tool can also be used to automatically correct the backbone structure of previously built nucleotides. These automated corrections can fix incorrect sugar puckers, steric clashes and other structural problems.

摘要

RNA晶体的衍射分辨率通常比蛋白质晶体低得多。这种低分辨率衍射导致密度图不清晰,这在模型构建过程中造成了相当大的困难。RNA建模缺乏计算工具,这使得这些困难更加突出。在此,我们介绍了RCrane,一种用于将RNA部分自动构建到低分辨率或中等分辨率电子密度图中的工具。该工具在Coot(一种用于大分子模型构建的常用程序)中运行。RCrane帮助晶体学家将磷酸盐和碱基放入电子密度中,然后自动预测并构建所追踪核苷酸的详细全原子结构。然后,RCrane允许晶体学家查看新构建的结构,并在需要时选择替代的主链构象。该工具还可用于自动校正先前构建的核苷酸的主链结构。这些自动校正可以修复不正确的糖环构象、空间冲突和其他结构问题。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6135/3413212/b2a1f5ad4aeb/d-68-00985-fig1.jpg

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