Can Diffuse X-Ray Scattering Reveal Protein Dynamics?

2013 Advanced Light Source User Meeting

October 9, 2013, Lawrence Berkeley National Laboratory

Building 15, Room 300

Workshop Organizers: Nicholas Sauter, Paul Adams (LBNL/PBD), James Fraser (UCSF), and Michael Wall (LANL)

There is an increasing realization that static protein structure revealed by X ray crystallography is only part of the picture, and that the true value is in knowing how conformations change as enzymes react chemically and proteins interact with various molecular partners. While the Bragg spots measured by X-ray crystallography reflect the time-averaged structure, non-Bragg diffuse scatter in the diffraction pattern is a direct measure of the short- and long-range motions within the crystal. What are the current prospects for utilizing this information to understand the dynamics of biological macromolecules? What role will pixel-array detectors play, since they allow us to measure diffuse scatter with unprecedented clarity and dynamic range? What software methods will be needed? What will be the role of high-performance computing in bringing these ideas to fruition? This workshop will be an opportunity for interested crystallographers and methods developers to come together to examine the state of the art and frame these ideas for future work.

8:30 am	Coffee & light refreshments
9:00 am	Introduction & welcome.
9:05 am	Challenges ahead: What's on the horizon? Nick Sauter, Lawrence Berkeley National Lab
9:10 am	Between the Bragg spots: Variational scattering from protein crystals and what we can learn. George Phillips, Rice University
10:00 am	Coffee break
10:30 am	Dude, where are my X-rays? Real and imagined challenges in diffuse scattering. Michael Wall, LANL
11:15 am	Augmenting experiments with in silico Markov state models. Gregory Bowman, UC Berkeley
12:00 pm	Lunch
13:00 pm	Simulation of diffraction images from molecular-dynamics derived models: promises and pitfalls. James Holton, LBNL
13:45 pm	Protein dynamics with X-ray diffuse scatter, dynamic neutron scattering and computer simulation. Jeremy Smith, ORNL
14:30 pm	Multi-scale modeling of crystalline dynamics and the corresponding diffuse X-ray scatter from biological molecules. Demian Riccardi, ORNL
15:15 pm	Coffee Break
15:35 pm	Simultaneous Bragg and diffuse scatter data collection from single enzyme crystals. Andrew Van Benschoten, UCSF
16:20 pm	Access to Petabyte computing for the biological sciences. David Skinner, NERSC
16:45 pm	Next generation detectors and software to measure diffuse scatter. Nicholas Sauter, LBNL
5:15 pm	Synthesis and discussion.
6:00 pm	Speaker Dinner. Belli Osteria Restaurant, 2016 Shattuck Ave., Berkeley.

Acknowledgements:
Deborah Smith and Susan Bailey (ALS; conference organizers); Janet Dawson (PBD, division administrator)