Upgrade of crystallography beamline BL19U1 at the Shanghai Synchrotron Radiation Facility

The protein complex crystallography beamline BL19U1 is preparing for the establishment of an automated drug screening platform by upgrading both hardware and data collection control systems to optimize efficiency. The upgrade of the experimental station devices and data collection control system on the BL19U1 beamline are reported in this paper.

Applications of the Clifford torus to material textures

A new 2D representation of 3D material textures based on the Clifford torus is presented.

Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions

A tomography-based ray-tracing approach for analytical absorption corrections for X-ray crystallography is presented. Several examples from long-wavelength macromolecular crystallography experiments demonstrate the efficacy of this new method.

Energy storage properties influenced by relaxor ferroelectric properties dependent on the growth direction of epitaxial Bi₂SiO₅ thin films

Bi₂SiO₅ thin films on Nb-doped (111), (110) and (111) SrTiO₃ substrates exhibit ferroelectric and energy storage characteristics influenced by their various crystallinities.

Coupling between cation and anion disorder in β-K₂Ca₃(CO₃)₄

This report describes an `order–disorder' transition in the recently discovered K₂Ca₃(CO₃)₄ material and the disordered β modification with an unusual K–Ca isomorphism in cation sites. The appearance of mixed K/Ca sites, in turn, causes strong orientational disorder of anions and the emergence of an inversion center (the ordered α modification is non-centrosymmetric).

Bragg Spot Finder (BSF): a new machine-learning-aided approach to deal with spot finding for rapidly filtering diffraction pattern images

Bragg Spot Finder (BSF) is a U-Net-based spotfinder with image preprocessing, a U-Net segmentation backbone, and post-processing that includes artifact removal and watershed segmentation. BSF is supported by the Bragg Spot Detection (BSD) benchmark image dataset containing more than 300 images with more than 66 000 spots.

Design and fabrication of 3D-printed in situ crystallization plates for probing microcrystals in an external electric field

A 3D-printed in situ crystallization plate is presented, which can be used to probe protein microcrystals in an external electric field.

Multifitting 2: software for reflectometric, off-specular and grazing-incidence small-angle scattering analysis of multilayer nanofilms

A computer program called Multifitting, which was developed to model the optical properties of multilayer films over a wide range of wavelengths, is described here. Its key features are the ability to work simultaneously with an arbitrary number of reflectometric and scatterometric experimental curves, and an ergonomic graphical user interface that is designed for intensive daily use in the characterization of thin films.

iModel: an interactive 3D crystal structure visualization program

iModel is a 3D crystal structure visualization program that allows users to manipulate and customize models. Developed using LabVIEW and Python, it is a potentially powerful tool for crystal structure visualization.