Cambridge Crystallographic Data Centre. I. Bibliographic File

Abstract

The Cambridge Crystallographic Data Centre is concerned with the retrieval, evaluation, synthesis, and dissemination of structural data based on diffraction methods. This paper is Part I of a series describing the work of the Centre and deals with the organization of a computerized bibliographic file. Examples are given of the use of the file for bibliographic services, computer-typeset publications, and statistical analysis of trends in publications.

X-ray structure analysis of 1,4-dioxane, phase I at 279 K and phase II at 153 K

“…The average dihedral angles of 57.5 (I) and 57.2 ° (II) agree well with the theoretical ~03v=57-9 ° calculated by Romers, Altona, Buys & Havinga (1969). The mean C-O bond length derived from some 105 crystal structures in the Cambridge Crystallographic Data File, version of 1982 (Kennard, Watson & Town, 1972), that contain dioxane as solvent molecule is 1.43 (3)A, the C-C value is 1.52 (3)A. All C-O bonds and the C-C bond for dioxane II found in this analysis agree with these values, but the C-C bond of the 279 K measurement is significantly shorter.…”

The Protein Data Bank: a historical perspective

“…When Max Perutz returned to England, he discussed this proposal with Olga Kennard, who was the founder of the Cambridge Crystallographic Data Centre (CCDC) (Kennard et al, 1972;Allen et al, 1973), and had wide experience in assembling and archiving crystallographic data. Walter Hamilton wrote to her with an offer of collaboration and proposed to meet and discuss some of the details of coordinating the activities.…”

Chemical ideograms and molecular computer graphics

“…These possibilities are most important for biological polymers, plasmides, DNA, proteins, etc. In the last decade several X-ray crystallographic centers, e.q., the Cambridge Crystal Files and the Brookhaven protein Data Bank [1,19] have developed powerful files and subsequent software to transfer X-ray diffraction studies on macromolecule crystals into molecular models by means of stick, space filling, and multicolored representations which can be manipulated on a computer graphics display. Once given the molecule's topology, as well as the nature of the atoms, their connectivity and their X, Y, Z coordinates, the visualization process consists of carrying out a "synthetic camera" [15] of the thus-constituted chemical scene and of restoring it in the most realistic form possible, by using shading and hidden lines, and, in particular, by eliminating hidden faces.…”