A NEW SOFTWARE FOR FINE SLICE DATA COLLECTION

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射线衍射的每一帧时，晶体旋转一个非常小的角度，例如0.10（或更小）。这与标准的旋转方法形成对比，在标准的旋转方法中，晶体将以每帧10个范围内的较大角度旋转。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火焰中（在标准旋转方法中，它只会分散到1或2个火焰）。我们在第一阶段非常成功。首先，我们能够为精细切片法开发一个初步的，但完整的软件包。该软件包含了许多新的想法，并产生了良好的数据与低R[sym]值。此外，我们还发现了一种自动解决索引问题的新方法。在第二阶段，我们想要广泛地测试和改进新的软件包，使用至少四个外部团体作为联系人，然后，作为测试站点。在第二阶段结束并经过彻底测试后，新的软件包将以较低的名义费用分发。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。

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-ray diffraction is collected with the crystal rotated by a very small angle, for example 0.10 (or smaller). This is to contrast with the standard rotation method where the crystal would rotate by a larger angle in the range of 10 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 flames (it would only be spread out to 1 or 2 flames in a Standard rotation method). We were very successful in the Phase I period. First, we were able to develop a preliminary, but complete software package for the Fine Slice Method. This software contains many new ideas and yields good data with low R[sym] value. In addition, we have discovered a new method that would solve the indexing problem in an automatic way. During Phase II, we would like to extensively test and refine the new software package using at least four outside groups as contacts and, later on, as beta sites. At the end of the Phase II period and after being thoroughly tested, the new software package will be distributed at a low nominal charge. 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 further 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.