Data processing

Abstract

X-ray diffraction data processing proceeds through indexing, pre-refinement of camera parameters and crystal orientation, intensity integration, post-refinement and scaling. TheDENZOprogram has set new standards for autoindexing, but no publication has appeared which describes the algorithm. In the development of the newData Processing Suite(DPS), one of the first aims has been the development of an autoindexing procedure at least as powerful as that used byDENZO. The resultant algorithm will be described. Another major problem which has arisen in recent years is scaling and post-refinement of data from different images when there are few, if any, full reflections. This occurs when the mosaic spread approaches or exceeds the angle of oscillation, as is usually the case for frozen crystals. A procedure which is able to obtain satisfactory results for such a situation will be described.