American Crystallographic Association Structure Matters Number 3 Fall 2018 Warren Award at Toronto ACA Meeting ACA - Structure Matters www.AmerCrystalAssn.org Table of Contents – Fall 2018 Lisa Keefe What's on the Cover? 2018 ACA President Page 6 2 President’s Column ACA Fellows - 2018 Class 3 Toronto Meeting Highlights 4 RefleXions from Canada 6 What's on the Cover 8-12 ACA Fellows - Class of 2018 13-14 News & Awards 13 Etter Student Lecturer Awards 15 ACA History Project News Andrew Allen 16-17 Etter Early Career Award Lecture 18-19 Notes from Toronto Program Co-Chairs James Britten Majed Chergui 20-23 ACA Transaction Symposium 24 Contributors to this Issue 24-52 Toronto ACA Meeting Scientific Sessions 41 USNCCr Call for Proposals 42 Index of Advertisers 53-54 Poster Prizes in Toronto 54 USNCCr Crystallography Education Recommendations Wladek Minor Thomas Proffen 55-56 ACA Summer Course in Chemical Crystallography 2018 56-58 Book Reviews 58-60 ACA 2019 Cincinnati/Northern Kentucky Preview 62 AIP Addressing Racial Diversity 63 Puzzle Corner 65 Future Meetings 66 Corporate Members Janet Smith Robert Von Dreele Contributions to ACA RefleXions may be sent to the Editor: Please address matters pertaining to advertisements, Edwin D. Stevens [email protected] membership inquiries, or use of the ACA mailing list to: Kristin H. Stevens Cover: Connie Rajnak Book Reviews: Joseph Ferrara American Crystallographic Association Historian: Virginia Pett News & Awards Kay Onan P.O. Box 96, Ellicott Station Photographer: Richard Bromund Puzzle Corner: Frank Fronczek Buffalo, NY 14205 Copy Editing: Sue Byram Spotlight on Stamps: Daniel Rabinovich tel: 716-898-8627; fax: 716-898-8695 [email protected] Deadlines for contributions to ACA RefleXions are: February 1 (Spring), May 1 (Summer), August 1 (Fall), and November 1 (Winter) ACA RefleXions (ISSN 1058-9945) Number 3, 2018. Published four times per year in the spring, summer, fall, and winter for the membership of the American Crystallographic Association, P.O. Box 96, Ellicott Station, Buffalo, NY 14205-0096. Membership in the ACA includes a non-deductible charge of $1.75 from membership dues to be applied to a subscription to ACA RefleXions. Periodicals postage paid at Buffalo, New York. POSTMASTER: Send address changes to ACA, P.O. Box 96, Ellicott Station, Buffalo, NY, 14205-0096. ACA President's Column Fall 2018 Structure Matters President's Column As many have noted, or any other facet of social diversity in our society the science presentations and seeks to remove obstacles to their professional at the 2018 annual meeting growth and advancement. Through our actions in Toronto highlighted at the international, national, and local levels, we impressive discoveries in strive to promote inclusion in academic, industrial, groundbreaking research, and government institutions for both current and the life-long achievements future members of our organization.” ACA Council of Buerger awardee Frank is committed to affecting changes to ensure diversity Hawthorne (crystal chemistry and inclusion for the benefit of all members of ACA. As of major mineral groups) and a first step toward that goal, Council sought your input via the ACA Member Survey that was emailed to all Lisa Keefe Warren awardee Simon Billinge (characterizing structures of members this past summer. Approximately half of the nanomaterials), the remarkable scientific advances of membership responded; your thoughtful responses Etter Early Career awardee Jason McLellan (structure- are highly valued. Review and analysis of those based approaches to treating viral infections), and responses are in progress in order to identify areas the innovative approaches to structure-based drug in need of improvement and to develop impactful design presented in the Transactions Symposium. strategies for strengthening diversity and inclusion. Indeed, the impact of structural science reverberates In the second step, Council will respond to the results across the many disciplines within the ACA, and has of the survey and develop a comprehensive strategic been felt for generations since the beginnings of plan to enhance the value of ACA membership. crystallography. The efforts of our fellow structural ACA’s commitment to enhancing value is broad scientists do not go unnoticed, evidenced by the reaching. This reach encompasses differing scientific prestigious awards bestowed upon our mentors perspectives, arenas of scientific inquiry, and the and colleagues over the many years during which methodologies and techniques for studying structure. crystallographic techniques have developed Whether it be conducting basic research, teaching, and enabled the structure solution of molecular providing service, or developing new technologies, complexes that long eluded us. What are the ACA aims to recognize members’ achievements elements that have nurtured these successes? with either the distinction of ACA Fellow or a variety The scientific environment in which crystallography of awards. Candidates for these honors must be has flourished is one in which researchers respectfully nominated; all members of ACA are eligible to submit embrace the differing perspectives and backgrounds a nomination. Details about the awards and ACA of colleagues. The ACA has a long history of Fellows, including nomination forms, are posted on embracing and supporting all scientists studying the ACA website. This is your call to action: nominate structure—a practice that has strengthened the a mentor or colleague for ACA Fellow or for an ACA society and fostered fruitful collaborations—resulting award. in innovative scientific discoveries. While many ACA fully embraces the full spectrum of structural researchers are of the opinion that the ACA has long science communities. Whether it be small molecule or promoted a healthy and inclusive environment that macromolecule, experiment or theory, single crystal meets its members’ needs, it is prudent to routinely X-ray diffraction or neutron diffraction or SAXS or re-assess policies and practices to determine how NMR or cryoEM, the study of structure binds us. New ACA can better align with the membership and what elements of structural science diversity within ACA are new strategies can be developed that will further warmly welcomed. To note, the excitement for new promote scientists pursuing careers in the study of approaches to studying structure that were generated structure. by the most recently formed SIG, the cryoEM SIG, This year, ACA reaffirmed its commitment to illuminates how scientific diversity contributes to the diversity and inclusion. Now posted on the ACA potential for scientific breakthroughs. The SIGs drive website, the statement reads: “The American the content for the sessions at the annual meeting Crystallographic Association is committed to and consequently set the overarching scientific focus diversity and inclusiveness in our membership, as for the annual meeting. The scientific diversity of well as in all activities, events, and programs, and the SIGs is what gives ACA its many appealing facets. services. Scientific innovation requires bringing ACA supports crystallographers in all of North together both diverse ideas and people from varied America and South America, and lends support to our backgrounds who may have different world views sister organizations world-wide in Europe, Asia, and and ways of solving problems. The ACA seeks to Africa. Our diversities structure the environment in include and engage members across age, gender which we collaborate and innovate. Our subscription identity and expression, race, nationality, ethnicity, to a culture of respect fosters borderless research physical ability, marital status, sexual orientation, and fruitful collaborations. Our shared passions socioeconomic status, military or veteran status, drive discovery. Lisa Keefe 2 ACA Toronto Meeting Highlights Fall 2018 Structure Matters Photo by Richard H. Bromund. The ACA's 68th Annual Meeting kicked off in Toronto on Friday, July 20, 2018 with four full-dayWorkshops : Cryo-EM – A Guide to High-Resolution Structure Determination; Molecular Art & Animation in ; 3D Applications of Small Angle Scattering to Structural Biology: An Introduction; and Rietveld Refinement and Pair Distribution Function Analysis of In Situ X-ray Scattering Within GSAS-II. A First Time Attendee and Student Meeting Orientation was held Friday evening. This was followed by a Special Plenary Lecture by John Polanyi, 1986 Nobel Laureate in Chemistry. The Opening Reception Exhibit Show, generously hosted by the exhibitors, capped off the evening. Reports from the Workshops and from this year's Travel Award Winners will be featured in our Winter issue of ACA RefleXions. The scientific sessions began on Sunday with the presentation of the 2018 Warren Award to Simon Billinge. Simon's Warren Award winning work is featured on our cover (see also What's on the Cover on p. 6) . New this year was a Three Minute Thesis session during which select poster presenters were invited to give an oral presentation of the thesis and significance of their work. The Sunday sessions also included the ACA Transactions Symposium: Shining a Light on Structure-Based Drug Discovery, chaired by Steve Soisson and Vincent Stoll (pp. 20-23). On Monday Frank Hawthorne received the 2018 Buerger Award (featured on the cover of the Spring 2018 issue of ACA RefleXions), and Jason McLellan received the Margaret C. Etter Early Career Award, on