Data Activities in Crystallography

Databases Primary Crystallographic Databases Secondary Crystallographic Databases Related Databases Database services Coordination of data activities Data formats Long-term preservation and access Meeting reports

Acta Crystallographica Sections B and D joint special issue on crystallographic databases

Primary Crystallographic Databases

These are the major public databases of crystal structure and related data. They are generally maintained by large organisations and are valuable resources for the benefit of science as a whole.

	BMCD: Biological Macromolecule Crystallization Database
	CRYSTMET: Metal and intermetallic structures
	CSD: Cambridge Structural Database of organic and metal-organic structures
	ICSD: Inorganic Structural Database
	NDB: Nucleic Acid Database
	The Pauling File
	PDB: Protein Data Bank
	PDF: Powder Diffraction File of the International Center for Diffraction Data

• Crystal Data [NIST]

Incommensurate structures

• ICSDB Incommensurate structures Database [U. Bilbao]

Inorganic

• Crystal Lattice Structures - a concise index by Strukturbericht designation, Pearson symbol and space group; also crystal structures of intermetallic alloy phases [Naval Research Laboratory]
• Zeolites Database of Zeolite Structures and simulated powder patterns [International Zeolite Association Structure Commission]

Mineralogy and naturally occuring crystals

• MinCryst Mineral phases - over 5000 entries for around 2500 unique mineral names [Institute of Experimental Mineralogy, Moscow]
• American Mineralogist Crystal Structure Database [Mineralogical Society of America/Mineralogical Association of Canada]
• Mineralogy Database Crystallography, X-Ray powder diffraction, chemical composition, physical and optical properties, Dana's New classification, Strunz classification, and alphabetical listings of over 4200 mineral species. [webmineral.com: David Barthelmy]
• Athena Mineralogy [U. Geneva: Pierre Peroud]

Powder diffraction

• PowBase Searchable free-access database of constant-wavelength powder diffraction patterns (about 200 entries) [U. Lemans: A. Le Bail]
• SDPD-D Structure Determination from Powder Diffraction - Database of bibliography and methods [U. Lemans: A. Le Bail]

Surface structure

• Surface Crystallographic Database (SSD) Over 1250 atomic scale structures of surfaces [NIST]

• Lists of cis-pro and cis-peptides [Center for Structural Biology, U. Yale]
• SCOP Structural classification of proteins database [MRC Laboratory of Molecular Biology, Cambridge]

Disordered materials

• Studsvik Disordered Structures Database

Materials science

• MSIT Workplace Materials constitution, phase diagrams and thermodynamic data in materials chemistry [Materials Science International Team]

Physical and chemical data

• Periodic Table of Elements [U. Sheffield]
• The Fundamental Physical Constants [NIST]
• SI units conversions [TexcExpo Corp.]
• DABAX A Dynamic Database for X-ray applications [ESRF]
• Tables of X-ray mass attenuation coefficients and mass energy-absorption coefficients [NIST]
• RHF scattering factors for atoms, core and valence shells, excellent analytical approximations to these scattering factors and analytical wave functions which represent the results on which the scattering factors are based [Chemistry Group, State University of New York at Buffalo]
• Atomic scattering factors, absorption coefficients and Thomson scattering [Materials and Structures Laboratory, U. Tokyo]
• Elastic photon-atom scattering data [Lawrence Livermore National Laboratory]
• X-ray Interactions with Matter [E. Gullikson: Center for X-ray Optics, Lawrence Berkeley National Laboratory]
• X-ray anomalous scattering [Biomolecular Structure Center, U. Wisconsin]
• Analytical Scattering Factor Functions for Free Atoms and Ions [Waasmaier, D. & Kirfel, A. (1995). Acta Cryst., A51, 416-431]
• Neutron Scattering lengths [CCP14 mirror of site originally at U. Illinois]
• Table of Nuclides [Korean Atomic Energy Research Institute/Brookhaven National Laboratories]
• Table of Isotopes References and nuclear structure and decay data on radioactive isotopes [U. Lund/Lawrence Berkeley National Laboratory]
• X-ray scattering database [U. Uppsala]

Samples

• MDPI Crystal samples registration, collection and exchange [Molecular Diversity Preservation International, Basel]

• Centre for Molecular and Biomolecular Informatics [U. Nijmegen]
• Chemical Database Service crystallographic databases for use (free of charge) by all UK academics [Daresbury Laboratory]
• SRS Sequence Retrieval System: network browser for databanks in molecular biology [European Molecular Biology Laboratory]

• CODATA ICSU Committee on Data for Science and Technology
• Data Science Journal An interdisciplinary journal of CODATA
• IUCr Committee on Crystallographic Databases

• CIF Crystallographic Information File [IUCr]
• mmCIF Macromolecular Crystallographic Information File [IUCr]
• PDB Original Protein Data Bank format for macromolecular structures [PDB]
• CBF Crystallographic Binary File [IUCr]
• NeXus A Common Data Format for Neutrons and X-rays
• HDF Hierarchical Data Format [National Center for Supercomputing Applications, Illinois]

• OAIS The Open Archival Information System Reference Model [NOST/NASA]
• IUCr policy for archiving of electronic journals
• Digital Preservation Coalition