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Macromolecular Crystallography and Structural Biology Databases at NIST. Gary Gilliland, CARB, NIST/UMBI, 9600 Gudelsky Dr., Rockville, MD 20850, USA.

In the late 1970’s, macromolecular crystallography at NIST began with collaboration between NIST and NIH to establish a Single-Crystal Neutron Diffractometer. This was a successful endeavor in which an instrument was constructed and implemented to solve a number of crystal structures: bovine ribonuclease A, bovine-ribonuclease-uridine vanidate complex, and porcine insulin. In the mid 1980’s a Biotechnology Group was created establishing the first singe-crystal X-ray diffraction capabilities on the NIST campus. The group members worked on a variety of protein structural investigations including catabolite activator protein (crp) and BPTI.

In 1987 the NIST staff formally joined the NIST/UMBI Center for Advanced Research in Biotechnology (CARB). Crystallographic studies at CARB were part of protein engineering activities. This work focused on structural studies of chymosin, subtilisin BPN’, and interleukin 1(. Work on many proteins followed. Of these, studies of glutathione S-transferase were a central focus for a number of years. Recently, the efforts have centered on structural investigations of the enzymes in the shikimate or chorismate pathways involved in amino acid biosynthesis. Another major CARB research program area is in structural genomics. This work involves determining the structures of “hypothetical” proteins of completely unknown function to aid in an understanding of their function.

Structural biology database activities began with the formal establishment of the Biological Macromolecule Crystallization Database in 1989. This data has evolved into a web-based resource, http://wwwbmcd.nist.gov: 8080/bmcd/bmcd.html. In 1997 NIST in partnership with Rutgers and UCSD formed the Collaboratory for Structural Bioinformatics that successfully acquired the Protein Data Bank. The NIST efforts in these activities have focused on data uniformity establishing the physical archive, and working with the NMR community, among other activities.