NEW SOFTWARE FOR FINE SLICE DATA COLLECTION

本计画的目标是编写一个新的软体套件来处理蛋白质晶体学的数据，这些数据是以精细切片法收集。在这种方法中，X射线衍射的每一帧都是在晶体旋转一个非常小的角度，例如0.1度（或更小）的情况下收集的。精细切片方法将产生更好质量的数据，因为它将具有落在每个反射顶部的最小量的背景。然而，软件将更加复杂，因为每个反射强度将在许多帧中展开（在标准旋转方法中，它将仅展开到1或2帧）。新的软件包是松散的基础上，旧的UCSD软件包，编写处理数据的多线面积探测器。然而，已经增加了许多改进。例如，斑点检测现在使用的偏度方法是完全无偏的。还存在对反射的宽度（在数据收集Ω角度中）的更好的预测以及曲线“光斑强度”与“数据收集角度”的轮廓拟合：Ω。该软件的某些部分已经编写，初步结果非常令人鼓舞。这款新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理解分子生物学，而且用于合理设计新药。新的HIV蛋白酶抑制剂现在可以控制大多数患者的艾滋病疾病，这是这种药物设计方法成功的证明。拟议的商业应用：市场小，但产品确实需要蛋白质晶体学社区。 它可以大大帮助药物设计过程。

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.