...
首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Improved crystallographic models through iterated local density-guided model deformation and reciprocal-space refinement
【24h】

Improved crystallographic models through iterated local density-guided model deformation and reciprocal-space refinement

机译:通过迭代改善晶体模型变形和当地density-guided模型倒易空间细化

获取原文
获取原文并翻译 | 示例
           

摘要

An approach is presented for addressing the challenge of model rebuilding after molecular replacement in cases where the placed template is very different from the structure to be determined. The approach takes advantage of the observation that a template and target structure may have local structures that can be superimposed much more closely than can their complete structures. A density-guided procedure for deformation of a properly placed template is introduced. A shift in the coordinates of each residue in the structure is calculated based on optimizing the match of model density within a 6 ? radius of the center of that residue with a prime-and-switch electron-density map. The shifts are smoothed and applied to the atoms in each residue, leading to local deformation of the template that improves the match of map and model. The model is then refined to improve the geometry and the fit of model to the structure-factor data. A new map is then calculated and the process is repeated until convergence. The procedure can extend the routine applicability of automated molecular replacement, model building and refinement to search models with over 2 ? r.m.s.d. representing 65-100% of the structure.
机译:解决的方法提出了模型重建后分子的挑战的情况下更换模板非常不同的结构确定。观察到一个模板和目标结构可能当地的结构,可以叠加比他们更紧密地合作完整的结构。适当的变形模板介绍了。残留在结构计算的基础上优化匹配模型的密度在一个6? prime-and-switch电子密度图。平滑和应用于原子在每个吗残留,导致局部的变形模板,提高了地图和匹配模型。几何和适合的模型结构因子的数据。重复这个过程,直到计算收敛性。适用性的自动化分子置换,模型建立和优化搜索模型除以2 ?的结构。

著录项

相似文献

  • 外文文献
  • 中文文献
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号