Logan Derek T
Section for Biochemistry and Structural Biology, Department of Chemistry, Lund University, Lund, Sweden.
Methods Enzymol. 2020;634:201-224. doi: 10.1016/bs.mie.2019.11.017. Epub 2019 Dec 20.
This chapter aims to give an overview of the process of interactive model building in macromolecular neutron crystallography for the researcher transitioning from X-ray crystallography alone. The two most popular programs for refinement and model building, phenix.refine and Coot, respectively, are used as examples, and familiarity with the programs is assumed. Some work-arounds currently required for proper communication between the programs are described. We also discuss the appearance of nuclear density maps and how this differs from that of electron density maps. Advice is given to facilitate deposition of jointly refined neutron/X-ray structures in the Protein Data Bank.
本章旨在为仅从事X射线晶体学研究的人员概述大分子中子晶体学中交互式模型构建的过程。分别以两个最流行的精修和模型构建程序phenix.refine和Coot为例，并假定读者熟悉这些程序。文中描述了目前程序之间进行正确通信所需的一些变通方法。我们还讨论了核密度图的外观以及它与电子密度图的差异。同时给出了有助于在蛋白质数据库中联合精修的中子/ X射线结构存档的建议。
