Coherent and incoherent diffraction simulations of small crystals
Title: Coherent and incoherent diffraction simulations of small crystals
SNIC Project: SNIC 2022/22-597
Project Type: SNIC Small Compute
Principal Investigator: Sebastian Cardoch <>
Affiliation: Uppsala universitet
Duration: 2022-06-08 – 2023-07-01
Classification: 10302


X-ray crystallography is a widely used imaging method for small biomolecules such as proteins. High brilliant X-rays and a periodic arrangement of the protein make it is possible to get diffraction patterns that encode structure. Some proteins have flexible domains that make them difficult to crystallize and present a challenge in the field. One suggested alternative is to use host proteins that assemble into an array of solvent channels. If small and flexible guest proteins fills these channels, they have effectively arranged into a repeating pattern. Trp-Receptor has been studied because of its robustness and large solvent channel. Experiments on trpR-host have been performed, but more needs to be understood about how the relative arrangement and orientation of guest proteins enhances or weakens the diffraction signal. In this work, we would like to simulate diffraction with an array of guest protein orientations. We would also like to investigate surface interactions between host and guest proteins.