In principle, with such a well defined speciality, the various sub-disciplines of crystallography should be bridged easily. The scientific speciality has far reaching applications in the disciplines of chemistry, biology, physics, mineralogy, material sciences etc. In addition some pointers to avoid being shipwrecked will be shared, such as the care which must be taken when interpreting data precision involving small molecules versus proteins.Ĭrystallography examines the arrangement of atoms in crystalline solids, for the purpose of understanding which properties are derived from the atomic arrangement (see the IUCr Online Dictionary of Crystallography, ).
The advantages of software that can handle multiple file formats and the circuitous route to convert organometallic small-molecule structural data for use in protein refinement software will be discussed. The opportunities of interlinked research while utilizing the two databases of the CSD (Cambridge Structural Database) and the PDB (Protein Data Bank) will be highlighted. This perspective overview spans the two disciplines and originated from the investigation of protein binding to model radiopharmaceuticals. Research attempting to combine data from the two disciplines, small-molecule or chemical crystallography (CX) and macromolecular crystallography (MX), will face unique challenges including variations in terminology, software development, file format and databases which differ significantly from CX to MX. The interoperability of chemical and biological crystallographic data is a key challenge to research and its application to pharmaceutical design. Dedicated to Olga Kennard, former CCDC Director, for her many years of service to crystallography, and to all who have worked for more than five decades to make the Cambridge Structural Database what it is.