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Rapid model building of β-sheets in electron-density maps

机译:电子密度图中快速建立β片的模型

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摘要

A method for rapidly building β-sheets into electron-density maps is presented. β-Strands are identified as tubes of high density adjacent to and nearly parallel to other tubes of density. The alignment and direction of each strand are identified from the pattern of high density corresponding to carbonyl and Cβ atoms along the strand averaged over all repeats present in the strand. The β-strands obtained are then assembled into a single atomic model of the β-sheet regions. The method was tested on a set of 42 experimental electron-density maps at resolutions ranging from 1.5 to 3.8 Å. The β-­sheet regions were nearly completely built in all but two cases, the exceptions being one structure at 2.5 Å resolution in which a third of the residues in β-sheets were built and a structure at 3.8 Å in which under 10% were built. The overall average r.m.s.d. of main-chain atoms in the residues built using this method compared with refined models of the structures was 1.5 Å.
机译:提出了一种快速将β-片材构建成电子密度图的方法。 β股被识别为与其他密度管相邻且几乎平行的高密度管。从对应于沿着链中存在的所有重复序列的链上的羰基和C β原子的高密度模式识别每条链的排列和方向。然后将获得的β-链组装成β-折叠区域的单个原子模型。该方法在一组42个实验电子密度图上进行了测试,分辨率范围为1.5至3.8。除了两种情况外,β-折叠区域几乎完全建立,一个例外是一个分辨率为2.5Å的结构,其中β-折叠中残留了三分之一的残基,而一个3.8Å的结构中,不到10%的残基被构建。 。总体平均r.m.s.d.与该结构的精炼模型相比,使用此方法构建的残基中的主链原子为1.5Å。

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