The protein data bank: A computer-based archival file for macromolecular structures*

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The Protein Data Bank is a computer-based archival file for macromolecular structures. The Bank stores in a uniform format atomic co-ordinates and partial bond connectivities, as derived from crystallographic studies. Text included in each data entry gives pertinent information for the structure at hand (e.g. species from which the molecule has been obtained, resolution of diffraction data, literature citations and specifications of secondary structure). In addition to atomic co-ordinates and connectivities, the Protein Data Bank stores structure factors and phases, although these latter data are not placed in any uniform format. Input of data to the Bank and general maintenance functions are carried out at Brookhaven National Laboratory. All data stored in the Bank are available on magnetic tape for public distribution, from Brookhaven (to laboratories in the Americans), Tokyo (Japan), and Cambridge (Europe and worldwide). A master file is maintained at Brookhaven and duplicate copies are stored in Cambridge and Tokyo. In the future, it is hoped to expand the scope of the Protein Data Bank to make available co-ordinates for standard structural types (e.g. α-helix, RNA double-stranded helix) and representative computer programs of utility in the study and interpretation of macromolecular structures.

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*

This work was performed under the auspices of the U.S. Energy Research and Development Administration and supported by the U.S. National Science Foundation under grants AG-370, GJ 33248X, DCR-75-07702, and PCM75-18956.

§

Permanent address: Department of Biochemistry and Biophysics, Texas A & M University, College Station, Texas 77843. Research collaborator at Brookhaven National Laboratory.

External staff, Medical Research Council.

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