Predicting X-ray Diffuse Scattering from Translation Libration Screw Structural Ensembles
Andrew Van Benschoten, Pavel Afonine, Thomas Terwilliger, Michael Wall, Colin Jackson, Nicholas Sauter, Paul Adams, Alexandre Urzhumtsev, James Fraser
The paper introduces phenix.diffuse, a tool that calculates X-ray diffuse scattering from structural ensembles, demonstrating its application to TLS refinement in glycerophosphodiesterase GpdQ.
bioRxiv · Jan 2, 2015Biophysics