X-ray crystallography is now a recognized technique for ligand screening, especially for fragment-based drug design. However, protein crystal handling is still tedious and limits further automation. An alternative method for the solution of crystal structures of proteins in complex with small ligands is proposed. Crystallization drops are directly exposed to an X-ray beam after cocrystallizatio...

The International Year of Crystallography saw the number of macromolecular structures deposited in the Protein Data Bank cross the 100000 mark, with more than 90000 of these provided by X-ray crystallography. The number of X-ray structures determined to sub-atomic resolution (i.e. ≤1 Å) has passed 600 and this is likely to continue to grow rapidly with diffraction-limited synchrotron radiation ...

X-ray crystallography has been central to the development of many fields of science over the past century. It has now matured to a point that as long as good-quality crystals are available, their atomic structure can be routinely determined in three dimensions. However, many samples in physics, chemistry, materials science, nanoscience, geology, and biology are noncrystalline, and thus their th...

INTRODUCTION X-ray crystallography plays an important role in structure-based drug design (SBDD), and accurate analysis of crystal structures of target macromolecules and macromolecule-ligand complexes is critical at all stages. However, whereas there has been significant progress in improving methods of structural biology, particularly in X-ray crystallography, corresponding progress in the de...

Since the emergence of powerful X-ray sources such as synchrotron radiation, the area of X-ray structure determination gradually evolved into two fields. The relatively small one is X-ray Microscopy which employs X-ray lenses such as zone plates, compound refractive lenses, curved mirrors and glass capillaries to focus X-rays to determine the structures of non-crystalline specimens. The resolut...

X-ray crystallography is currently by far the most successful technique for determining the structures of biological macromolecules, their complexes and assemblies to high-resolution (better than 3.5 Å). These structures have been proven to assist the rational design of new drug-like molecules and they are invaluable in helping us to understand life at the atomic level. Nowadays, X-ray crystall...

After more than half a century of evolution, machine learning and artificial intelligence, in general, are entering truly exciting era broad application commercial research sectors. In X-ray crystallography, its to structural biology, is finding home within expert automated systems, forecasting experiment data analysis outcomes, predicting whether crystals can be grown even generating macromole...