Accessible atomic structures from sub-micron protein crystals

A guide to the collection and processing of MicroED data invites X-ray crystallographers and electron microscopists to solve atomic structures from tiny protein crystals.

MicroED data collection and processing

The collection and processing of MicroED data are presented.

Identification of inversion domains in KTiOPO₄ via resonant X-ray diffraction

The identification and high-resolution mapping of the absolute crystallographic structure in multi-domain ferroelectric KTiOPO₄ is achieved through a novel synchrotron X-ray diffraction method. On a single Bragg reflection, the intensity ratio in resonant diffraction below and above the Ti absorption K edge demonstrates a domain contrast up to a factor of ∼270, thus implementing a non-contact, non-destructive imaging technique with micrometre spatial resolution, applicable to samples of arbitrarily large dimensions.

Theoretical study of the properties of X-ray diffraction moiré fringes. I

A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory, where the effect of the Pendellösung intensity oscillation on the moiré pattern is explained in detail.

Diaphony, a measure of uniform distribution, and the Patterson function

The number-theoretic concept of diaphony, as a measure of uniform distribution, is reviewed, highlighting its relation to crystallographic concepts like the largest interplanar spacing of a lattice, the structure-factor equation and the Patterson function.

Algorithm for systematic peak extraction from atomic pair distribution functions

This paper describes a method for unbiased peak extraction from atomic pair distribution functions using the information-theoretic Akaike information criterion.

Approximation of virus structure by icosahedral tilings

A procedure for the approximation of viral capsids by icosahedral tilings is proposed and illustrated for a range of viruses from different families. The output tilings can be used as coarse-grained models of viral capsids, providing a basis for further mathematical modelling of their dynamic behaviour and assembly.

Pairwise correlations in layered close-packed structures

A closed-form method is developed to calculate correlation functions of arbitrarily stacked close-packed structures.

Topological crystallography of gas hydrates

For investigation of the proton-disordered structure of clathrate hydrates, a new approach is presented which is based on topological crystallography.

Iterative projection algorithms in protein crystallography. II. Application

Iterative projection algorithms are used to determine the structures of two tetrameric proteins starting with only a low-resolution envelope and the position of the non-crystallographic axes.

Temperature- and energy-dependent phase shifts of resonant multiple-beam X-ray diffraction in germanium crystals

Temperature (20–300 K)- and energy-dependent phase shifts of resonant multiple-beam X-ray diffraction in germanium crystals, involving forbidden (002) and weak (222) reflections, are reported.

The atomic anisotropic displacement tensor – completing the picture

Some properties of the anisotropic displacement tensor have been revised. Complete tables for site-symmetry restrictions covering all special positions as listed in International Tables for Crystallography, Vol. A, are provided.

From a Grain of Salt to the Ribosome. The History of Crystallography as Seen Through the Lens of the Nobel Prize