Macromolecular structure databases: Past progress and future challenges

Databases containing macromolecular structure data provide a crystallograph er with important tools for use in solving, refining and understanding the functional significance of their protein structures. Given this importance, this paper briefly summarizes past progress by outlining the features of t he significant number of relevant databases developed to date. One recent d atabase, PDB+, containing all current and obsolete structures deposited wit h the Protein Data Bank (PDB) is discussed in more detail. PDB+ has been us ed to analyze the self-consistency of the current (1 January 1998) corpus o f over 7000 structures. A summary of those findings is presented (a full di scussion will appear elsewhere) in the form of global and temporal trends w ithin the data. These trends indicate that challenges exist if crystallogra phers are to provide the community with complete and consistent structural results in the future. It is argued that better information management prac tices are required to meet these challenges.