NSF’s ChemMatCARS held a workshop on December 14-15, 2019, at the Advanced Photon Source, Argonne National Laboratory, to discuss initiatives in advanced crystallography. The purpose of this workshop was to review the current scientific program in advanced crystallography and explore how NSF’s ChemMatCARS Advanced Crystallography Program could benefit from the planned major upgrade in the APS X-ray source known as APS-U. Opportunities for both the main beamline (high energy) and the new canted undulator beamline were considered. The new beamline will not only significantly increase capacity but also enable new types of experiments, such as serial crystallography and resonant diffraction carried out below 5 keV.

The new beamline will be built in parallel with the APS upgrade (APS-U) and is expected to be operational in mid to late 2023. The workshop provided an opportunity to evaluate the current advanced crystallography program at NSF’s ChemMatCARS as well as select new scientific directions and develop the associated potential user communities. In parallel, it is an opportunity to discuss how we can make our world-class research resources and the environment more available to under-represented groups and empower faculty and students based at predominantly undergraduate institutions (PUI).

There was a total of 47 participants, including 4 international participants, that represented 32 different universities and institutions. Eleven presentations occurred during the workshop. The day before the workshop, group discussion leaders convened for a working dinner with Yu-Sheng Chen. Lunch discussions during the workshop focused on ways to improve established experiments.

Matthew Tirrell, PI of NSF’s ChemMatCARS, started the workshop with a warm welcome. Next, Carlos Murillo, ChemMatCARS’ program director at NSF, expressed the goals and dream experiments for NSF’s ChemMatCARS. Following Carlos, Yu-Sheng Chen, lead scientist of the advanced crystallography program at NSF’s ChemMatCARS, gave an overview of the new beamline design and prospects for the new crystallography end station. After that, scientific and technical talks were presented.

The topics included: Synchrotron chemical crystallography in the UK: Science on the dedicated I19 beamline; Crystallography software development and data management; Resonant diffraction; Combining time-resolved photoemission spectroscopy and time-resolved diffraction to access electron-phonon coupling in complex materials; Structural dynamics and serial crystallography; 3D delta – pair distribution function; Quantum crystallography; Photo-crystallography; High-pressure crystallography; and the final speaker Antonino Miceli, group leader of the APS detector group, gave a summary of the detector needs for synchrotron diffraction techniques that guided the audience to develop the “dream experiments” of the future. Presentations were posted on https://chemmatcars.uchicago.edu/2019-workshop-on-advanced-crystallography-agenda/.

The remainder of the day and the first half of the second day consisted of group discussions, including final presentations to the full workshop of summary reports from each group. The workshop focused on the following six topics through presentations, small-group discussions and rotations:

  1. Technique development
  • Serial crystallography of small molecules
  • In situ structural dynamics
  • Real-time measurement of combined spectroscopy and advanced crystallography
  1. Resonant diffraction and DAFS below 5 keV
  2. Service crystallography infrastructure (automation of sample loading, remote data collection)
  3. Software development, including
    • Data collection
    • Data reduction
    • Data analysis in real time
  4. Visibility/awareness of NSF’s ChemMatCARS
  5. Outreach, including training, workshops, and expanding access for under-represented groups and PUI researchers