PDB VALIDATION PROCEDURES - PAST, PRESENT AND FUTURE J.P. Rose, S. Swaminathan, E. Abola, N.O. Manning, J.L. Sussman, Chemistry Department, Brookhaven National Laboratory, P.O. Box 5000, Upton, NY, 11973-5000 USA.

The Protein Data Bank (PDB) is an archive of experimentally-determined three-dimensional structures of biological macromolecules, serving a global community of researchers, educators, and students. As the PDB has evolved over the past 25 years, the validation procedures used to evaluate the data have also evolved from simple bond length and angle calculations to the extensive suite of validation checks including PROCHECK, WhatCheck, PDBINFO, PKB and local programs used today.

The PDB is currently developing procedures to allow automated deposition with minimal staff intervention. For these procedures to work, better methods of identifying and reporting possible errors and/or outliers are required. PDB is therefore working with the community to develop guidance on the validation of protein crystallographic data, coordinates, and the relation between them.

The PDB is also working closely with Axel Brunger and Jian-Sheng Jiang of Yale University to incorporate some of the procedures available through X-PLOR into PDB's validation suite. A special version of X-PLOR will be available from BNL to all depositors for validation purposes only.

The PDB realizes that it must build consensus among its depositors regarding the diagnosis and reporting of outliers. It must also give clear guidance to users on how to interpret and make use of these annotations.

The PDB is supported by a combination of Federal Government Agency funds. Support is provided by the U.S. National Science Foundation, the U.S. Public Health Service, National Institutes of Health, National Center for Research Resources, National Institutes of General Medical Sciences, National Library of Medicine, and the U.S. Department of Energy under contract DE-AC02-76CH00016.