Crystallography, materials and computation

The growing role of structural studies of materials and of computation in structural science is highlighted.

Multiple chemical scaffolds inhibit a promising Leishmania drug target

The need for an effective oral therapy for leishmaniasis is addressed through the study of the target N-myristoyltransferase from Leishmania major.

Room-temperature macromolecular serial crystallography using synchrotron radiation

The room-temperature structure of lysozyme is determined using 40000 individual diffraction patterns from micro-crystals flowing in liquid suspension across a synchrotron microfocus beamline.

The PDB_REDO server for macromolecular structure model optimization

The PDB_REDO pipeline aims to improve macromolecular structures by optimizing the crystallographic refinement parameters and performing partial model building. Here, algorithms are presented that allowed a web-server implementation of PDB_REDO, and the first user results are discussed.

Low-temperature catalyst activator: mechanism of dense carbon nanotube forest growth studied using synchrotron radiation

The mechanism of dense vertically aligned carbon nanotube growth achieved by a recently developed thermal chemical vapor deposition method was studied using synchrotron radiation spectroscopic techniques.

Aniline–phenol recognition: from solution through supramolecular synthons to cocrystals

The Long-Range Synthon Aufbau Module (LSAM) concept is utilized in the crystal engineering of 1:1 cocrystals of trichlorophenols and halogen-substituted anilines. NMR studies show the presence of LSAMs in solution and also the sequence of association of hydrogen bonding and π⋯π stacking interations that constitute the LSAMs.

Structure and function study of the complex that synthesizes S-adenosylme­thionine

MAT2 complex is expressed in nearly all tissues and is essential in providing the necessary SAMe flux for methylation of DNA and various proteins including histones. X-ray crystallography and solution X-ray scattering structures of this complex show an unexpected stoichiometry, offering a unique mechanism of regulation and thus providing a gateway for structure-based drug design in anticancer therapies including liver disease.

Diverse modes of binding in structures of Leishmania major N-myristoyltransferase with selective inhibitors

Crystal structures of N-myristoyltransferase with four distinct Leishmania-selective small-molecule inhibitors identify key binding-site residues and suggest strategies to design compounds with increased affinity.