X-ray crystallography

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.

X-ray crystallography has been fundamental in the development of many scientific fields. In its first decades of use, this method determined the size of atoms, the lengths and types of chemical bonds, and the atomic-scale differences between various materials, especially minerals and alloys. The method has also revealed the structure and function of many biological molecules, including vitamins, drugs, proteins and nucleic acids such as DNA. X-ray crystallography is still the primary method for characterizing the atomic structure of materials and in differentiating materials that appear similar in other experiments. X-ray crystal structures can also help explain unusual electronic or elastic properties of a material, shed light on chemical interactions and processes, or serve as the basis for designing pharmaceuticals against diseases.

Modern work involves a number of steps all of which are important. The preliminary steps include preparing good quality samples, careful recording of the diffracted intensities, and processing of the data to remove artifacts. A variety of different methods are then used to obtain an estimate of the atomic structure, generically called direct methods. With an initial estimate further computational techniques such as those involving difference maps are used to complete the structure. The final step is a numerical refinement of the atomic positions against the experimental data, sometimes assisted by ab-initio calculations. In almost all cases new structures are deposited in databases available to the international community.