Introduction The Protein Data Bank (PDB) format provides a standard representation for macromolecular structure data derived from X-ray diffraction and NMR studies. This representation has served the community well since its inception in the 1970's (Bernstein et al. 1) and a large amount of software that uses this representation has been written. However, it is widely recognized that the curren...

We describe multi-conformation simulated annealing-pseudo-crystallographic refinement (MCSA-PCR), a technique developed for predicting the binding mode of a flexible ligand in a flexible binding pocket. To circumvent the local-minimum problem efficiently, this method performs multiple independent cycles of simulated annealing with explicit solvent, "growing" the ligand in the binding pocket eac...

An antiparallel actin dimer has been proposed to be an intermediate species during actin filament nucleation. We now show that latrunculin A, a marine natural product that inhibits actin polymerization, arrests polylysine-induced nucleation at the level of an antiparallel dimer, resulting in its accumulation. These dimers, when composed of pyrene-labeled actin subunits, give rise to a fluoresce...

Magnetic and crystallographic properties of Gd5Sb0.5Ge3.5 were investigated using dc magnetization, ac magnetic susceptibility, and heat capacity of an oriented single crystal, combined with temperature and magnetic field dependent x-ray powder diffraction. The compound undergoes an unusual magnetostructural transition at 40 K and a nonmagnetic second-order transition around 63 K. The detailed ...

Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusioncontrolled phase transformations, structure–pro...

An algorithm that perceives molecular symmetry has been applied to ca. 200,000 entries from the Cambridge Structural Database (CSD). For each molecule, the perceived point group, together with crystallographic properties such as space group, occupied Wyckoff positions and number of residues in the asymmetric unit, have been placed in a relational database, CSDSymmetry, using Microsoft Access so...