NSLS-II   |   CFN   |   Brookhaven National Laboratory

Workshop 4: Measurement and Interpretation of Diffuse Scattering in X-Ray Diffraction for Macromolecular Crystallography

Date: Monday, May 15, 2017

Organizer(s): Robert Sweet, rsweet@bnl.gov (NSLS-II, BNL), Michael Wall, mewall@lanl.gov (LANL), Nozomi Ando, nozomi.ando@princeton.edu (Princeton University), James S. Fraser, jfraser@fraserlab.com (University of California, San Francisco), George N. Phillips, Jr., georgep@rice.edu (Rice University)

Location: Chemistry, Bldg. 555, Hamilton Seminar Room


X-ray diffraction from macromolecular crystals includes both sharply peaked Bragg reflections and diffuse intensity between the peaks.  The information in Bragg scattering reflects the mean electron density in the unit cells of the crystal.  The diffuse scattering arises from correlations in the variations of electron density that may occur from one unit cell to another, and therefore contains information about collective motions in proteins.  A major focus of the workshop will be to provide a roadmap to the acquisition of reliable data by surveying measurement methods and discussing the increase in measurement accuracy enabled by improved detectors, experimental methods, and data integration.  Missing from recent results is real information about the behavior of the molecules being studied that would guide the thinking of biochemists and biologists.  To discuss these and their relative merits will be a second major focus of the workshop.  The charge to this workshop will be to provide a roadmap to efforts that will provide the biological understanding we believe is hidden in the data.

Note:  This workshop will be webcast via live stream from 8:30am - 5:30pm on Monday, May 15th.  Please click on the following link to view the webcast:  https://www.bnl.gov/video/live/.  A google doc will also be set up to receive to receive comments/questions from remote viewers. The google doc can be found by clicking on the following link:  https://docs.google.com/document/d/1_CS28Eu6AE2eie1l8bQAM30UWGMZS6iGFr1aC9Ohk-E/edit

StartsEndsList of Speakers
8:30 AM 
Continental Breakfast (included)
8:30 AM8:40 AM Robert Sweet, Brookhaven National Laboratory
Welcome, Introduction, and Charge to the Workshop
Session 1
8:40 AM9:10 AM Michael Wall, Los Alamos National Laboratory
Measuring and modeling diffuse scattering in MX diffraction patterns
9:10 AM9:40 AM George Phillips, Rice University
General Principles of Protein Diffuse Scattering with Some Examples
9:40 AM10:10 AM Nozomi Ando, Princeton University
Experimental approaches to diffuse scattering from solution X-ray scattering
10:10 AM10:30 AM
Morning Coffee Break (included) and Group Photo
10:30 AM11:00 AM Donald Caspar, Florida State University
Early studies in the discipline
11:00 AM11:30 AM Peter Moore, Yale University
Observations from the ribosome on a source of diffuse scattering.
11:30 AM12:00 PM James Holton, Lawrence Berkeley National Laboratory
Insights from total scattering simulations
12:00 PM12:45 PM
Lunch (included)
Session 2
12:45 PM1:15 PM Henry Chapman, Deutsches Elektronen-Synchrotron
Properties and Analysis of Continuous Diffraction of Disordered Crystals
1:15 PM1:45 PM Sarah Perry, University of Massachusetts Amherst
Ultra-low Background Graphene Microfluidics
1:45 PM2:00 PM Mitchell Miller, Rice University
Extracting diffuse data from X-ray diffraction patterns # 1
2:00 PM2:15 PM Alexander Wolff, University of California, San Francisco
Extracting diffuse data from X-ray diffraction patterns #2
2:15 PM2:45 PM Nicholas Sauter, Lawrence Berkeley National Laboratory
Reflections on integrating Bragg spots in serial crystallography
2:45 PM3:00 PM
Afternoon Coffee Break (Included)
3:00 PM3:30 PM James Fraser, University of California, San Francisco
Birth of the Cool: Multitemperature Multiconformer X-Ray Crystallography
3:30 PM4:00 PM David Case, Rutgers University
Molecular dynamics simulations of protein crystals
4:00 PM4:30 PM Henry van den Bedem, Stanford Synchrotron Radiation Lightsource
Hybrid methods for modeling the protein conformational ensemble using X-ray crystallography
4:30 PM5:30 PM
5:30 PM