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A powder X-ray diffractometer in motion. 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.
A set of conformations, determined by NMR or X-ray crystallography may be a better representation of the experimental data of a protein than a unique conformation. [23] The utility of a model will be given, at least in part, by the degree of accuracy and precision of the model.
A common goal of these investigations is to obtain high resolution 3-dimensional structures of the protein, similar to what can be achieved by X-ray crystallography. In contrast to X-ray crystallography, NMR spectroscopy is usually limited to proteins smaller than 35 kDa, although larger structures have been solved. NMR spectroscopy is often ...
Experimental approaches of determining the structure of nucleic acids, such as RNA and DNA, can be largely classified into biophysical and biochemical methods. Biophysical methods use the fundamental physical properties of molecules for structure determination, including X-ray crystallography, NMR and cryo-EM.
Specifically, ligand-NMR, mass spectrometry, and X-ray crystallography are commonly used techniques in the drug discovery process. For example, researchers have used structural biology to better understand Met , a protein encoded by a protooncogene that is an important drug target in cancer . [ 25 ]
NMR has advantages over X-ray crystallography, which is the other method for high-resolution nucleic acid structure determination, in that the molecules are being observed in their natural solution state rather than in a crystal lattice that may affect the molecule's structural properties. It is also possible to investigate dynamics with NMR.
The discovery of X-rays and electrons in the last decade of the 19th century enabled the determination of crystal structures on the atomic scale, which brought about the modern era of crystallography. The first X-ray diffraction experiment was conducted in 1912 by Max von Laue, [7] while electron diffraction was first realized in 1927 in the ...
A drawback of NMR crystallography is that the method is typically more time-consuming and more expensive (due to spectrometer costs and isotope labelling) than X-ray crystallography, it often elucidates only part of the structure, and isotope labelling and experiments may have to be tailored to obtain key structural information.