NEW SOFTWARE FOR FINE SLICE DATA COLLECTION

本项目的目标是编写一个新的软件包，用于处理用精细切片方法收集的蛋白质结晶学数据。在这种方法中，X射线衍射的每一帧都是随着晶体旋转一个很小的角度来收集的，例如0.1度(或更小)。这与标准的旋转方法不同，标准的旋转方法是晶体在每帧L度的范围内旋转更大的角度。精细切片方法将产生质量更好的数据，因为它将具有落在每个反射上的最小数量的背景。然而，软件会复杂得多，因为每个反射强度将在多个帧中展开(按标准旋转方法，它只能展开到L或2帧？)新的软件包在很大程度上基于旧的UCSD软件包，该软件包是为处理来自多线区域探测器的数据而编写的。然而，已经增加了许多改进。例如，斑点检测现在使用完全无偏的偏斜度方法。此外，还可以更好地预测反射的宽度(在数据收集omega角度中)，并对曲线的轮廓进行拟合：omega。软件的某些部分已经编写完成，初步结果非常令人鼓舞。这一新软件将提高蛋白质结晶学数据的质量，从而获得更好的蛋白质三维结构。这些结构现在如此重要，因为它们不仅被用来进一步了解分子生物学，而且还被用来合理地设计新药。新的HIV蛋白水解酶抑制剂现在可以控制大多数患者的艾滋病疾病，是这种药物设计方法成功的证明。建议的商业应用：市场很小，但产品是蛋白质结晶界真正需要的。这对药物设计过程有很大的帮助。

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.