PHENIX: new methods for automation in macromolecular crystallography

描述(由申请人提供)：在PHENIX项目的头五年中，我们开发了一个用于确定大分子结构的高度自动化系统，该系统可以在中等分辨率和高质量数据的情况下，在没有大量人工干预的情况下快速得出结构的初始部分模型。这些算法基于我们建立的一套高度集成和全面的结晶学数据库，并提供给社区使用。这些算法紧密联系在一起，用户可以通过PHENIX向导和PHENIX图形用户界面轻松访问。这些结晶库、算法和自动化形成了一个框架，我们将在未来五年内使用它来开发一个系统，该系统可以从任何实验来源(反常衍射、同晶替换、分子替换)的简化X射线衍射数据开始，自动求解和完成结构，生成与数据最一致的一个或一组模型，并准备用于沉积的模型和数据。最终，我们计划在几乎不需要人工干预的情况下产生最小偏差的原子坐标。我们系统的影响将超越结构基因组学领域，使所有结晶学家能够解决具有挑战性的生物学问题。

DESCRIPTION (provided by applicant): 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.