PHENIX: new methods for automation in macromolecular crystallography

在PHENIX项目的前五年，我们 开发了一种高度自动化的大分子结构测定系统， 在没有明显人为干预的情况下，在给定适度的 分辨率和高质量的数据。这些算法是基于一个高度集成和 我们已经建立了一套全面的晶体学图书馆，并提供给社区。 这些算法紧密相连，用户可以通过PHENIX向导轻松访问 PHENIX GUI这些晶体学库、算法和自动化形成了一个框架 我们将在接下来的五年里开发一个系统，开始， 来自任何实验源的衍射数据（异常衍射，同晶置换， 分子置换），自动求解和完成结构，生成模型或一组 最符合数据的模型，并为沉积准备模型和数据。最终我们 计划产生最小偏差的原子坐标，很少或没有人为干预。的影响 我们的系统将超越结构基因组学的领域，让所有的晶体学家都能解决 挑战性的生物学问题。

During the first five years of the PHENIX project we have developed a highly automated system for macromolecular structure determination that can rapidly arrive at an initial partial model of a structure without significant human intervention, given moderate resolution and good quality data. These algorithms are based on a highly integrated and comprehensive set of crystallographic libraries that we have built and made available to the community. The algorithms are tightly linked and made easily accessible to the user through the PHENIX Wizards and the PHENIX GUI. These crystallographic libraries, algorithms, and automation form a framework that we will use during the next five years to develop a system that can begin with reduced X-ray diffraction data from any experimental source (anomalous diffraction, isomorphous replacement, molecular replacement), automatically solve and complete the structure, generate a model or set of models most consistent with the data, and prepare the models and data for deposition. Ultimately we plan to produce minimally biased atomic coordinates with little or no human intervention. The impact of our system will extend beyond the realm of structural genomics, allowing all crystallographers to solve challenging biological problems.