X-ray crystallography is the experimental science of determining the atomic and molecular structure of a crystal, in which the crystalline structure causes a beam of incident X-rays to diffract in specific directions. By measuring the angles and intensities of the X-ray diffraction, a crystallographer can produce a three-dimensional picture of the density of electrons within the crystal and the positions of the atoms, as well as their chemical bonds, crystallographic disorder, and other information.
Jack David Dunitz FRS was a British chemist and widely known chemical crystallographer. He was Professor of Chemical Crystallography at the ETH Zurich from 1957 until his official retirement in 1990. He held Visiting Professorships in the United States, Israel, Japan, Canada, Spain and the United Kingdom.
Multi-wavelength anomalous diffraction is a technique used in X-ray crystallography that facilitates the determination of the three-dimensional structure of biological macromolecules via solution of the phase problem.
Acta Crystallographica is a series of peer-reviewed scientific journals, with articles centred on crystallography, published by the International Union of Crystallography (IUCr). Originally established in 1948 as a single journal called Acta Crystallographica, there are now six independent Acta Crystallographica titles:
A crystallographic database is a database specifically designed to store information about the structure of molecules and crystals. Crystals are solids having, in all three dimensions of space, a regularly repeating arrangement of atoms, ions, or molecules. They are characterized by symmetry, morphology, and directionally dependent physical properties. A crystal structure describes the arrangement of atoms, ions, or molecules in a crystal..
The Journal of Applied Crystallography is a peer-reviewed scientific journal published by Wiley-Blackwell on behalf of the International Union of Crystallography. It was established in 1968 with André Guinier as the founding editor. The journal covers the application of crystallography and crystallographic techniques. William Parrish (1914–1991) chaired the committee that started the journal.
The program ShelXle is a graphical user interface for the structure refinement program SHELXL. ShelXle combines an editor with syntax highlighting for the SHELXL-associated .ins (input) and .res (output) files with an interactive graphical display for visualization of a three-dimensional structure including the electron density (Fo) and difference density (Fo-Fc) maps.
Arthur William Pryor was an Australian physicist known for his contributions to neutron diffraction and infrared laser isotope separation. Pryor authored and co-authored a number of papers in the field of crystallography and he also co-authored, with B. T. M. Willis, the book Thermal Vibrations in Crystallography.
Macromolecular structure validation is the process of evaluating reliability for 3-dimensional atomic models of large biological molecules such as proteins and nucleic acids. These models, which provide 3D coordinates for each atom in the molecule, come from structural biology experiments such as x-ray crystallography or nuclear magnetic resonance (NMR). The validation has three aspects: 1) checking on the validity of the thousands to millions of measurements in the experiment; 2) checking how consistent the atomic model is with those experimental data; and 3) checking consistency of the model with known physical and chemical properties.
The Journal of Synchrotron Radiation is a bimonthly peer-reviewed scientific journal published by Wiley-Blackwell on behalf of the International Union of Crystallography. It was established in 1994 and covers research on synchrotron radiation and X-ray free-electron lasers and their applications. The editor-in-chief is Andrew J. Allen. In January 2022, the journal became fully open access.
Randy John Read is a Wellcome Trust Principal Research Fellow and professor of protein crystallography at the University of Cambridge.
George Michael Sheldrick, FRS is a British chemist who specialises in molecular structure determination. He is one of the most cited workers in the field, having over 280,000 citations as of 2020 and an h-index of 113. He was a professor at the University of Göttingen from 1978 until his retirement in 2011.
The Disordered Structure Refinement program (DSR), written by Daniel Kratzert, is designed to simplify the modeling of molecular disorder in crystal structures using SHELXL by George M. Sheldrick. It has a database of approximately 120 standard solvent molecules and molecular moieties. These can be inserted into the crystal structure with little effort, while at the same time chemically meaningful binding and angular restraints are set. DSR was developed because the previous description of disorder in crystal structures with SHELXL was very lengthy and error-prone. Instead of editing large text files manually and defining restraints manually, this process is automated with DSR.
Quantum crystallography is a branch of crystallography that investigates crystalline materials within the framework of quantum mechanics, with analysis and representation, in position or in momentum space, of quantities like wave function, electron charge and spin density, density matrices and all properties related to them. Like the quantum chemistry, Quantum crystallography involves both experimental and computational work. The theoretical part of quantum crystallography is based on quantum mechanical calculations of atomic/molecular/crystal wave functions, density matrices or density models, used to simulate the electronic structure of a crystalline material. While in quantum chemistry, the experimental works mainly rely on spectroscopy, in quantum crystallography the scattering techniques play the central role, although spectroscopy as well as atomic microscopy are also sources of information.
This is a timeline of crystallography.
Hans-Beat Bürgi is a Swiss chemist and crystallographer. He was a professor for crystallography at the University of Bern from 1979 to 2007.
Alexander Frank Wells, or A. F. Wells, was a British chemist and crystallographer. He is known for his work on structural inorganic chemistry, which includes the description and classification of structural motifs, such as the polyhedral coordination environments, in crystals obtained from X-ray crystallography. His work is summarized in a classic reference book, Structural inorganic chemistry, first appeared in 1945 and has since gone through five editions. In addition, his work on crystal structures in terms of nets have been important and inspirational for the field of metal-organic frameworks and related materials.
