Brunger Axel T
The Howard Hughes Medical Institute and Department of Molecular and Cellular Physiology, Stanford University, California 94305, USA.
Nat Protoc. 2007;2(11):2728-33. doi: 10.1038/nprot.2007.406.
Version 1.2 of the software system, termed Crystallography and NMR system (CNS), for crystallographic and NMR structure determination has been released. Since its first release, the goals of CNS have been (i) to create a flexible computational framework for exploration of new approaches to structure determination, (ii) to provide tools for structure solution of difficult or large structures, (iii) to develop models for analyzing structural and dynamical properties of macromolecules and (iv) to integrate all sources of information into all stages of the structure determination process. Version 1.2 includes an improved model for the treatment of disordered solvent for crystallographic refinement that employs a combined grid search and least-squares optimization of the bulk solvent model parameters. The method is more robust than previous implementations, especially at lower resolution, generally resulting in lower R values. Other advances include the ability to apply thermal factor sharpening to electron density maps. Consistent with the modular design of CNS, these additions and changes were implemented in the high-level computing language of CNS.
用于晶体学和核磁共振结构测定的软件系统“晶体学与核磁共振系统（CNS）”已发布1.2版本。自首次发布以来，CNS的目标包括：（i）创建一个灵活的计算框架，用于探索结构测定的新方法；（ii）提供用于解决困难或大型结构的结构解析工具；（iii）开发用于分析大分子结构和动力学性质的模型；（iv）将所有信息源整合到结构测定过程的所有阶段。1.2版本包括一种改进的模型，用于晶体学精修中无序溶剂的处理，该模型采用了整体溶剂模型参数的联合网格搜索和最小二乘优化。该方法比以前的实现更稳健，尤其是在较低分辨率下，通常会导致更低的R值。其他进展包括能够对电子密度图应用热因子锐化。与CNS的模块化设计一致，这些新增功能和更改是用CNS的高级计算语言实现的。
