Crystallographic Area Detector Software

SBIR第一阶段奖提供资金，用于开发处理来自电子位置敏感区域探测器的大分子衍射数据的软件包，特别适用于来自高通量存储环X射线源的数据。现有的软件包要么是针对来自传统实验室X射线源的数据，要么是在有限的几个地点进行了测试。提出者的XENGEN软件包已经得到了广泛的使用和测试，并且可以很容易地适应高通量、存储环的环境。这项研究涉及扩展这一软件包，使其能够处理比目前所能处理的更多种类的结晶学数据，并特别关注其在存储环数据中的应用。现有软件的扩展必须使其能够处理新的统计对象类别和不同类型的实验条件。研究工作将包括分析这些新的背景，编写和记录新的软件，并在传统背景下测试软件，并使用存储环上探测器的数据进行测试。其结果将是一个软件包，当用于单色或多波长模式时，能够处理来自传统X射线源和来自存储环的衍射数据；可以使用该软件的区域探测器的类型包括多线比例计数器、SIT管电视探测器和电荷耦合器件探测器。Genex打算许可该软件并将其分发给美国和海外的实验室和地区性设施。

This SBIR Phase I award provides funds to develop a software package for the processing of macromolecular diffraction data from electronic position-sensitive area detectors, with particular application to data from high-flux storage ring x-ray sources. Existing packages of software are either geared toward data from conventional laboratory x-ray sources or have been tested in a limited number of sites. The proposers' XENGEN software package has been widely used and tested and could be readily adapted to the high-flux, storage ring context. The research involves extending this package to allow it to handle more kinds of crystallographic data than it can currently handle, with particular attention to its application to storage-ring data. The extensions of the existing software must allow it to deal with new classes of statistical objects and with different types of experimental conditions. The research effort will consist of analyzing those new contexts, writing and documenting the new software, and testing the software in conventional contexts and with data from detectors at storage rings. The result will be a software package capable of handling diffraction data from conventional x-ray sources and from storage rings when used in monochromatic or multiple-wavelength modes; the types of area detectors for which the software could be used include multiwire proportional counters, SIT tube television detectors, and charge coupled device detectors. Genex intends to license and distribute the software to laboratories and regional facilities in the United States and abroad.