Open AccessData processing
Author(s) -
Rossmann Michael G.,
Van Beek Cornelis G.
Publication year - 1999
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444999008379
Subject(s) - computer science , orientation (vector space) , data processing , set (abstract data type) , scaling , suite , search engine indexing , algorithm , data set , oscillation (cell signaling) , artificial intelligence , database , mathematics , geometry , programming language , genetics , archaeology , biology , history
X‐ray diffraction data processing proceeds through indexing, pre‐refinement of camera parameters and crystal orientation, intensity integration, post‐refinement and scaling. The DENZO program has set new standards for autoindexing, but no publication has appeared which describes the algorithm. In the development of the new Data Processing Suite ( DPS ), one of the first aims has been the development of an autoindexing procedure at least as powerful as that used by DENZO . 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.