PHENIX: new methods for automation in macromolecular crystallography

描述（由申请人提供）：在PHENIX项目的前五年，我们开发了一个高度自动化的系统，用于大分子结构的确定，可以在没有显著人为干预的情况下快速到达结构的初始部分模型，给定中等分辨率和高质量的数据。这些算法是基于一个高度集成和全面的晶体学库，我们已经建立并提供给社区。这些算法紧密相连，并通过PHENIX向导和PHENIX GUI方便地访问用户。这些晶体学库、算法和自动化构成了一个框架，我们将在未来五年内使用该框架来开发一个系统，该系统可以从任何实验来源（异常衍射、同构替换、分子替换）的减少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模型或一组模型，并为沉积准备模型和数据。最终，我们计划在很少或没有人为干预的情况下产生最小偏差的原子坐标。我们的系统的影响将超越结构基因组学的领域，允许所有晶体学家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.