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A unifying Bayesian framework for merging X-ray diffraction data.

Journal Article

Novel X-ray methods are transforming the study of the functional dynamics of biomolecules. Key to this revolution is detection of often subtle conformational changes from diffraction data. Diffraction data contain patterns of bright spots known as...

reciprocalspaceship: a Python library for crystallographic data analysis

Journal Article

Crystallography uses the diffraction of X-rays, electrons or neutrons by crystals to provide invaluable data on the atomic structure of matter, from single atoms to ribosomes. Much of crystallography's success is due to the software packages developed to...

Native SAD phasing at room temperature

Journal Article

Single-wavelength anomalous diffraction (SAD) is a routine method for overcoming the phase problem when solving macromolecular structures. This technique requires the accurate measurement of intensities to determine differences between Bijvoet pairs...

Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism

Journal Article

Enzymes catalyze biochemical reactions through precise positioning of substrates, cofactors, and amino acids to modulate the transition-state free energy. However, the role of conformational dynamics remains poorly understood due to poor experimental...

MatchMaps: non-isomorphous difference maps for X-ray crystallography

Journal Article

Conformational change mediates the biological functions of macromolecules. Crystallographic measurements can map these changes with extraordinary sensitivity as a function of mutations, ligands and time. A popular method for detecting structural...

mpl-interactions: A Python Package for Interactive Matplotlib Figures

Journal Article

Data exploration, model building and pedagogy all benefit from the ability to interactively update elements in Matplotlib (Hunter, 2007) figures. mpl-interactions enables this by making it easy for users to create Matplotlib figures in which the displayed...

Emerging Time-Resolved X-Ray Diffraction Approaches for Protein Dynamics

Journal Article

Proteins guide the flows of information, energy, and matter that make life possible by accelerating transport and chemical reactions, by allosterically modulating these reactions, and by forming dynamic supramolecular assemblies. In these roles...

Correcting systematic errors in diffraction data with modern scaling algorithms

Journal Article

X-ray diffraction enables the routine determination of the atomic structure of materials. Key to its success are data-processing algorithms that allow experimenters to determine the electron density of a sample from its diffraction pattern. Scaling, the...

Towards automated crystallographic structure refinement with a differentiable pipeline

Conference Paper

The lack of interfaces between crystallographic data and machine learning methods prevents the application of modern deep learning frameworks to crystal structure determination. Here we present SFcalculator, a differentiable pipeline to generate...

Online Inference of Structure Factor Amplitudes for Serial X-ray Crystallography

Conference Paper

Advances in X-ray techniques at Free Electron Laser and synchrotrons now enable the collection of diffraction snapshots from millions of micro crystals. These are often paired with physical or chemical perturbations to obtain movies of the response of...

Laue-DIALS: open-source software for polychromatic X-ray diffraction data

Journal Article

Most X-ray sources are inherently polychromatic. Polychromatic (“pink”) X-rays provide an efficient way to conduct diffraction experiments as many more photons can be used and large regions of reciprocal space can be probed without sample rotation during...

Sensitive Detection of Structural Differences using a Statistical Framework for Comparative Crystallography

Journal Article

Chemical and conformational changes underlie the functional cycles of proteins. Comparative crystallography can reveal these changes over time, over ligands, and over chemical and physical perturbations in atomic detail. A key difficulty, however, is that...