NEW SOFTWARE FOR FINE SLICE DATA COLLECTION

用于精细切片数据采集的新软件

• 批准号: 2867685
• 负责人: RONALD C HAMLIN
• 金额: $ 10万
• 依托单位: AREA DETECTOR SYSTEMS CORPORATION
• 依托单位国家: 美国
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-06-22 至 2000-02-29
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/2867685
• 关键词: X ray crystallography; bioimaging /biomedical imaging; computer program /software; computer system design /evaluation; data collection methodology /evaluation; method development; sectioning

The goal of this project is to write a new software package to process data for Protein Crystallography collected with the fine slice method. In this method, each frame of x-raydiffraction is collected with the crystal rotated by a very small angle, for example 0.l degrees(or smaller).This is to contrast with the standard rotation method where the crystal would rotate by a larger angle in the range of l degree per frame. The fine slice method would yield a better quality data since it would have the smallest amount of background falling on top of each reflection. However, the software will be much more complex since each reflection intensity will be spread out in many frames (it would only be spread out to l or 2 frames in a standard rotation method?. The new package is loosely based on the old UCSD software package that was written to process data from the Multiwire Area Detector. However many improvements have been added. For example, the spot detection now use the skewness method which is completely unbiased. There is also a much better prediction for the width (in the data collection omega angle) of the reflections and a profile fitting of the curve "spot intensity" versus "data collection angle": omega. Some parts of the software has been written with very encouraging preliminary results. This new software will enhance the protein crystallography data quality which will result in better three dimensional structure of proteins. These structures are now so important because they are used not only to farther understand Molecular Biology but also to rationally design new drugs. New HIV protease inhibitors which now can control AIDs disease in most patients are the testimonies of the success of this drug design method. PROPOSED COMMERCIAL APPLICATIONS: Small market but product really needed by protein crystallography community. It could greatly help in drug design procedure.

本项目的目标是编写一个新的软件包来处理用细切片法收集的蛋白质晶体学数据。在这种方法中，收集x射线衍射的每一帧，晶体旋转一个非常小的角度，例如0。L度（或更小）。这与标准旋转方法形成对比，在标准旋转方法中，晶体每帧旋转1度范围内的角度更大。精细切片方法将产生质量更好的数据，因为它将有最小的背景落在每个反射的顶部。然而，软件将更加复杂，因为每个反射强度将分散在许多帧中（在标准的旋转方法中，它只会分散到1或2帧）。新软件包松散地基于旧的UCSD软件包，该软件包用于处理来自多线区域检测器的数据。然而，已经添加了许多改进。例如，斑点检测现在使用的是完全无偏的偏度法。对于反射的宽度（在数据收集角度中）也有更好的预测，以及“光斑强度”与“数据收集角度”曲线的轮廓拟合：。该软件的某些部分已经编写，初步结果非常令人鼓舞。该软件将提高蛋白质晶体学数据的质量，从而获得更好的蛋白质三维结构。这些结构现在非常重要，因为它们不仅用于进一步了解分子生物学，而且用于合理设计新药。新的HIV蛋白酶抑制剂的出现，证明了这种药物设计方法的成功。建议的商业用途：小市场，但蛋白质晶体学社区真正需要的产品。这对药物设计过程有很大的帮助。