Processing macromolecular diffuse scattering data.
Steve P MeisburgerNozomi AndobPublished in: bioRxiv : the preprint server for biology (2023)
Diffuse scattering is a powerful technique to study disorder and dynamics of macromolecules at atomic resolution. Although diffuse scattering is always present in diffraction images from macromolecular crystals, the signal is weak compared with Bragg peaks and background, making it a challenge to visualize and measure accurately. Recently, this challenge has been addressed using the reciprocal space mapping technique, which leverages ideal properties of modern X-ray detectors to reconstruct the complete three-dimensional volume of continuous diffraction from diffraction images of a crystal (or crystals) in many different orientations. This chapter will review recent progress in reciprocal space mapping with a particular focus on the strategy implemented in the mdx-lib and mdx2 software packages. The chapter concludes with an introductory data processing tutorial using Python packages DIALS, NeXpy , and mdx2 .
Keyphrases
- duchenne muscular dystrophy
- electron microscopy
- high resolution
- low grade
- deep learning
- electronic health record
- crystal structure
- convolutional neural network
- big data
- optical coherence tomography
- room temperature
- high density
- data analysis
- magnetic resonance imaging
- mass spectrometry
- monte carlo
- high grade
- single molecule