Tentative Scientific Program (subject to change)


FRIDAY, JULY 22


Workshops:

Organizers:


 WK.01 The CSD Python API: A Foundation for Innovation

Pete Wood


WK.02 Computational Approaches to the Structural Modelling of Biological Macromolecules using Small Angle Scattering

 Kushol Gupta


WK.03 Serial Crystallography Data Analysis with Cheetah and CrystFEL

Tom Grant


WK.04 Magnetic Structure Analysis by Unpolarized Neutron Diffraction Techniques

William Ratcliff

WK.05 SHELX Workshop

Part A: Small Molecule & Solid State Chemistry

Part B: Macromolecules

George Sheldrick


YSSIG Orientation

 

 


Opening Reception & Exhibit Show

 

 


SATURDAY, JULY 23


Morning sessions:

Organizers:


Trueblood Award and Lecture - Axel Brunger

 


01.01 Poster Preview

Louise Dawe and Bill Duax


02.01 Mineralogical Crystallography

Nichole Valdez ([email protected]) and Aaron Celestian ([email protected])


03.01.01 Structure-based Drug Design

Barry Finzel ([email protected]) and Chelsy Chesterman ([email protected])


05.01 The Next 100 Years of Powder Diffraction

Brian H. Toby, Argonne National Laboratory ([email protected]) and Andrey A. Yakovenko, Argonne National Laboratory ([email protected])


04.01 Opportunities from New and Improved Sources

Robert Sweet ([email protected]) and Sean McSweeney ([email protected])


Lunch time events

Undergraduate Symposium

Aaron Celestian ([email protected])
Kim Stanek ([email protected])
Martin Donakowski ([email protected])


Processing SAXS Data with RAW: An Overview and Hands-On Tutorial

Richard Gillian ([email protected])


DECTRIS Lunchtime Seminar

 

 


Afternoon sessions

 


05.02 Magnetic Entanglement and Complex Magnetic Materials   

Anna Llobet, Los Alamos National Lab ([email protected]) and Branton Campbell, Brigham Young Univ. ([email protected])


01.02 Using Standard Tools & Methods in Non-standard Ways

Louise Dawe, Wilfrid Laurier University ([email protected]), Andrey A. Yakovenko, Argonne National Laboratory ([email protected])


02.02 Structure-Property Relationships

       

Peter A. Wood, CCDC ([email protected]) and Christine M. Beavers, Advanced Light Source, LBNL ([email protected])


03.02 What to do with SAS data?

Annette Bodenheimer ([email protected]) and Alex Hexemer ([email protected])


03.03.01 Hybrid Method Approaches for Structural Biology

Andrew Howard ([email protected]) and Shuo Qian ([email protected])


Evening sessions

 


01.03 Diversity and Inclusion Evening Session

Ana Gonzalez ([email protected])
Oluwatoyin Asojo ([email protected])


Poster Session I - 5:30pm-7:30pm

 


High Data Rate Macromolecular Crystallography (HDRMX) informal meeting

 

There will be a gathering of interested people in Katie Mullen's Denver Irish Pub in the meeting hotel at 7:45pm on Saturday, 23 July 2016.  This is a follow-up dinner-time (separate checks) meeting to the HDRMX meeting at BNL 26-28 May 2016 at BNL (http://medsbio.org/meetings/BNL_May16_HDRMX_Meeting.html). While you will have to pay for your own dinner, the food at Katie Mullen's is good and, if you are planning on working with a Dectris Eiger, you may find the discussion interesting. Contact Herbert J. Bernstein ([email protected]) for more information and a seat at the table.


SUNDAY, JULY 24

 


Morning sessions

Organizers:


Etter Early Career Award and Lecture - Jason Benedict

 


TR.01 Transactions Symposium - Structural Dynamics

Jason B. Benedict (Univ. of Buffalo; [email protected]) and Arwen R. Pearson (Universität Hamburg; [email protected])


01.04 Etter Early Career Session

 

Martin Donakowski ([email protected]), Stacy Vinokur ([email protected])


05.03 Crystallography in Solid State Chemistry

Kirill Kovnir, Univ. of California Davis ([email protected]), and Daniel C. Fredrickson, Univ. of Wisconsin-Madison ([email protected])


01.05.01 General Interest

Stacey Smith, Brigham Young Univ. ([email protected]) and Graciela Diaz de Delgado, Univ. de Los Andes ([email protected])


04.02 Surfaces and Interfaces

Marian Szebenyi, MacCHESS, Cornell Univ. ([email protected]) and Kevin Yager, Brookhaven Nat'l Lab ([email protected])


Lunch time events:

Rigaku Lunch & Learn 

 

CCDC Luncheon    

RSVP to [email protected]

 

 


Afternoon sessions

 


TR.02 Transactions Symposium - Structural Dynamics

Jason B. Benedict (University of Buffalo; [email protected]) and Arwen R. Pearson (Univ. Hamburg; [email protected])


03.04 Molecular Machines

     

Eric Montemayor ([email protected]) and Aaron Robart ([email protected])


01.10 High Impact Crystallographic Education

Bruce Foxman ([email protected]) and Kraig Wheeler ([email protected])

 


05.04 Novel Methods for Emerging Science

Katharine Page ([email protected]) and Joseph Reibenspies ([email protected])


04.03 Multiple Crystal Techniques

Stephan Ginell ([email protected]) and Ana Gonzalez ([email protected])


Evening sessions

 


Poster Session II - 5:30pm-7:30pm

 


02.03 Would You Publish This?

Louise Dawe, Wilfrid Laurier Univ. ([email protected]), Danielle Gray, Univ. of Illinois ([email protected])


Networking Mixer

sponsored by the

Young Scientist SIG and

 

Martin Donakowski ([email protected])


MONDAY, JULY 25


Morning sessions

Organizers:


Bau Award and Lecture - Benno Schoenborn

 


01.09 Engaging Undergraduates with Crystallographic Research

Joe Tanski (Vassar College) and Rachel Powers (Grand Valley State Univ.)


03.05 Crystal Sample Preparation: A crystal is just the start!

Surajit Banerjee ([email protected]) and  Iva Chitrakar ([email protected])


02.04.01 Advances in Supramolecular Chemistry

 

Heba Abourahma ([email protected]) and Kraig Wheeler ([email protected])


02.05 Cool Structures

Karah Knope, Georgetown Univ. ([email protected]) and Xiaoping Wang, Oak Ridge National Laboratory ([email protected])


05.06 Recent Advances in Fiber Diffraction

Joseph Orgel ([email protected]) and Paul Langan ([email protected])


Afternoon sessions

 


05.07 In-situ and En Operando Methods

Ashfia Huq ([email protected]) and Vicky Doan-Nguyen ([email protected])


03.06 Cryo Electron Microscopy and Electron Diffraction    

Sangita Sinha ([email protected]) and David Belnap ([email protected])


02.04.02 Advances in Supramolecular Chemistry

 

Heba Abourahma ([email protected]) and Kraig Wheeler ([email protected])


01.12 Things We No Longer Need to Know

       

 

Charlotte Stern ([email protected]), Carla Slebodnick


03.01.02  Structure-based Drug Design

Chelsy Chesterman ([email protected]) and
Barry Finzel ([email protected])


Business Meeting for Members 5:00pm

all are welcome

 


Evening sessions

 


Poster Session III - 5:30pm-7:30pm

 


01.06 Industrial Research from Early Career Scientists - CANCELLED


 

Richard Staples ([email protected])

and Edward Pryor ([email protected])


01.08 Career Development 

   

George Lountos ([email protected]),  Martin Donakowski ([email protected])

 


TUESDAY, JULY 26

 


Morning sessions

Organizers:


Fankuchen Award and Lecture - Elspeth Garman

 


04.05 Radiation Damage

Gerd Rosenbaum ([email protected]) and Elspeth Garman ([email protected])


01.11.01 Standard Practices in Crystallography II: Structure Refinement and Validation

Peter Mueller ([email protected]).


02.06 Making Sense of Diffuse Scattering

Christina Hoffman ([email protected]) and Jim Britten ([email protected])


03.07.01 Hot Structures 

Betsy Goldsmith ([email protected]) and Kimberly Stanek ([email protected])


05.09 SAS and Integrative Approaches to Complex Structures

Jan Ilavsky ([email protected]) and Kushol Gupta ([email protected])


Afternoon sessions

 


01.05.02 General Interest

Stacey Smith, Brigham Young Univ. ([email protected]), Graciela Diaz de Delgado, Univ. de Los Andes ([email protected])and Arshad Mehmood


05.08 Small Angle Scattering with Resonant X-rays in Broad Spectrum: Chemistry and Morphology in Complex Soft Materials

Cheng Wang ([email protected]) and Wei Chen ([email protected])


01.11.02 Standard Practices in Crystallography II: Structure Refinement and Validation

Peter Mueller ([email protected])


03.08 Structural Enzymology

Carrie Wilmot ([email protected]) and Katarzyna Handing ([email protected])


03.07.02 Hot Structures                        

David Lodowski ([email protected]) and George Lountos ([email protected])


Annual Awards Banquet

Cocktails, dinner, poster prizes

Dr. Phil Plait, a.k.a. the Bad Astronomer (www.badastronomy.com/info/whois.html) will join us at the closing banquet to discuss scientific communication to non-scientists. Dr. Plait currently writes the Bad Astronomy blog for Slate Magazine and is a self-described "astronomer, teacher, lecturer and all-around science junkie.

 

YSSIG Orientation

A lot happens at the American Crystallographic Association (ACA) conference: poster sessions, lunch tutorials, workshops, seminars but also many meetings with crystallographers for impromptu discussions. This session will present first time attendees and young scientists an overview of how the atmosphere of the ACA functions to provide cross talk between varied branches and people of disparate experiences / backgrounds. An experienced YSSIG member will speak on how to maximize one's time at the ACA conference, a local ACA member will discuss areas of interest in the Denver/Colorado area, and a senior ACA member will discuss the importance of young scientists for the goals of the ACA.

 

Opening Reception & Exhibit Show

Join us 7:30pm - 10:30pm to welcome our exhibitors and enjoy drinks and hors d'oeurves.  Free for registered participants. Must have name tag for entry.

 

Trueblood Award and Lecture - Axel Brunger

The 2016 Trueblood Award of the American Crystallographic Association for "exceptional achievements in computational or chemical crystallography" will be bestowed on ACA member Axel Brunger, Professor of Molecular and Cellular Physiology, Neurology and Neurological Sciences, Structural Biology (by Courtesy), and Photon Science Investigator, at the Howard Hughes Medical Institute at Stanford University.

01.01 Poster Preview

Organizers:  Louise Dawe and Bill Duax

This half-day session will be fully populated by abstracts accepted for posters at the meeting. Authors will present their poster during the regular poster schedule, but will additionally present a short talk on their work. Abstracts from all disciplines of structural science will be considered.

 

02.01 Mineralogical Crystallography

Organizers: Nichole Valdez ([email protected]) and Aaron Celestian ([email protected])

This session aims to highlight geoscience research in which crystal structure determination was a key component. Abstracts are encouraged on, but not limited to: crystal chemistry, petrology, mineral physics, time-resolved spectroscopy, biomineralization, and mineralogy in medicine.

 

03.01.01 Structure-based Drug Design

Organizers: Barry Finzel ([email protected]) and Chelsy Chesterman ([email protected])

Co-sponsored by: BioMacSig, IndustrialSIG and YSSIG

Half-day oral session will accept abstracts describing comprehensive reviews or new results where the structure of protein-ligand complexes facilitated drug lead discovery or optimization, including structure-aided drug design or fragment-based discovery.

 

04.01 Opportunities from New and Improved Sources

Organizers:  Robert Sweet ([email protected]) and Sean McSweeney ([email protected])

New opportunities for structural biology abound, based on diffraction of x-rays, neutrons, and electrons from crystals and non-crystals. Although the new sources will provide the ultimate in sensitivity and resolution, the methods themselves come from many investigators. We will explore the possibilities offered by diffraction experiments undertaken at all of these sources, including the promise of the new and bright source NSLS-II. We will explore the complementary nature of results from these different sources, and the software developments necessary to take full benefit of the unique characteristics of the sources.

Invited speakers:

Paul Langan, Structural Biology at the Spallation Neutron Source, Oak  Ridge Nat'l Laboratory
Aina Cohen, Crystallography at the Laser Coherent Light Source and opportunities arising there, Stanford Linear Accelerator Complex and Resource for Structural Molecular Biology at the Stanford Synchrotron Radiation Laboratory
Thomas Ursby, Emerging opportunities for structural biology at Max-LAB, Lund, Sweden
Lonny Berman, Opportunities for diffraction studies on biological macromolecules at National Synchrotron Light Source II, NSLS-II, Brookhaven Nat'l Laboratory


Undergraduate Symposium 

Organizers:  Aaron Celestian ([email protected]), Kim Stanek ([email protected]), Martin Donakowski ([email protected])

The ACA invites all undergraduates, graduate students, and their mentors for a reception highlighting undergraduate research. Posters prepared on research of undergraduates will be highlighted and refreshments will be provided. The Chief Executive Officer of The ACA will give a talk on the use and importance of crystallography to science and engineering

 

 

Processing SAXS Data with RAW: An Overview and Hands-On Tutorial

RAW is an easy-to-use SAXS data processing program that works on any platform. Developed with feedback from over 5 years of real beamline users.

It is intended for intuitive, fast processing of image files and scattering profiles, for initial validation of data quality, and for obtaining basic structural information such as radius of gyration and molecular weight. RAW also offers simple, integrated, and efficient processing of SEC-SAXS data, including: visualization of the 'SAXS chromatograph'; quick determination of Rg, I(0), and molecular weight across the peaks; and extraction and processing of the relevant scattering profiles. All processed scattering profiles are saved in a format that can be directly input into the common advanced data processing programs such as the ATSAS software.

RAW is python based, enabling it to work on any platform, and is free and open source. The program enables basic data processing capabilities such as integrating detector images to produce scattering profiles, background subtraction, and normalization to absolute intensity with appropriate standards. RAW allows visualization of scattering profiles in a wide array of plots (including the usual log-lin, log-log, Kratky, and Porod plots). It has capabilities for interactive and automatic Guinier fitting for Rg and I(0) determination. Calculation of molecular weight can be done by four methods: comparison of I(0) to a standard reference, absolute intensity (if calibrated), the volume of correlation method, and the Porod volume method.  All data is saved in human readable format, including analysis data, and scattering profiles generated by RAW can be directly processed by the ATSAS package.

Speakers: Jesse Hopkins, Richard Gillilan (Cornell University) and Soren Skou (SAXLAB)

 

05.01 The Next 100 Years of Powder Diffraction

Organizers:  Brian H. Toby, Argonne National Laboratory ([email protected]) and Andrey A. Yakovenko, Argonne National Laboratory ([email protected])

In an article published in 1916 by Peter Debye & Paul Scherer described for the first time the use of the powder diffraction technique.  Across the ocean, and unaware of the Debye-Scherer paper due to World War I embargos, General Electric scientist Albert Hull developed the same technique in parallel. Now 100 years later, powder diffraction has become one of the commonly used and powerful characterization techniques, found in nearly every industrial and academic research facility. There is even a powder diffractometer on Mars. While Debye, Scherer and Hull themselves determined crystal structures from powder data, this application has blossomed in the past decade. Powder diffraction is also utilized for many other types of materials characterization, including magnetism, phase identification and quantification, crystallite size and strain analysis and more recently pair distribution function analysis and is applied in fields as disparate as material science, chemistry, biochemistry, forensic science, national security, geosciences, engineering, etc. This half-day session will provide historical overview of the major developments in powder diffraction and provide an opportunity for the meeting attendees to discuss future applications, challenges and advances of the powder method.

 

 05.02 Magnetic Entanglement and Complex Magnetic Materials

Organizers:  Anna Llobet, Los Alamos National Lab ([email protected]) and Branton Campbell, Brigham Young University (branton_campbell@byu.edu)

New research is beginning to clarify the respective roles of entangled magnetic, orbital, and charge orders in the nematic, pseudo-gap, superconducting, and other exotic phases of complex oxides and pnictides. Evidence of the coupling of magnetic order to structural or electronic parameters at surfaces, domain walls, and other interfaces now provides exciting opportunities to manipulate and even engineer the properties of multi-functional materials.  This session will focus on the use of x-ray & neutron scattering and other methods to characterize the subtle magnetic correlations relevant to such problems, including those of topological orders and defects.

Invited speakers:

David Alan Tennant, ORNL Neutron Sciences Directorate, Chief Scientist, "Exotic magnetic structures in quantum condensed matter'

Virginie Simonet, Institut Néel and Université Grenoble Alpes, Researcher, "Frustrated magnetism and multiferroics"

SaeHwan Chun, ANL Materials Science Division, post-doctoral researcher, "Bond-Dependent Magnetic Exchange in Honeycomb Iridates"

 

01.02 Using Standard Tools & Methods in Non-standard Ways

Organizers: Louise Dawe, Wilfrid Laurier University (ldawe@wlu.ca), Andrey A. Yakovenko, Argonne National Laboratory (ayakovenko@aps.anl.gov)

This half-day session will provide an opportunity for the audience to learn about extending the functionality of their home X-ray scattering devices and techniques in innovative ways. As examples, reports of powder data collected on single crystal instruments, and the application of protein software to solve large small molecules structures, exist. Instrument and software manufacturers are welcomed to present such new methods or techniques. This session will detail practical steps to employ standard tools and methods in alternative ways, thereby increasing the characterization power of their accessible facilities.

 

02.02 Structure-Property Relationships

Organizers: Peter A. Wood, CCDC (wood@ccdc.cam.ac.uk) and Christine M. Beavers, Advanced Light Source, LBNL (cmbeavers@lbl.gov)

Crystalline materials are used in a wide variety of industrial applications and they are generally used in preference to other methods of delivery due to ease of production, stability, purity and reproducibility of physicochemical properties.The relationship between crystal structure and solid form properties is a complex one, but key to design and control.This symposium will showcase research into structure-property relationships, including such properties as chemical stability, lattice energy, solubility, bulk modulus (compressibility), melting point, hydration and hygroscopicity.

 

03.02 What to do with SAS Data?

Organizers:  Annette Bodenheimer  (annettebodenheimer@gmail.com) and Alex Hexemer (ahexemer@lbl.gov)

The first portion of this session is aimed at presenting the new developments and best practices for SAS data analysis, including data reduction, determination of model-independent parameters and advanced analysis using integrated methods for joint refinement using additional information from complementary structural biology techniques. The remainder of the session will be used as a chance for people to present their scattering problem and receive input on how to resolve it.

 

03.03.01 Hybrid Method Approaches for Structural Biology

Organizers:  Andrew Howard (howard@agni.phys.iit.edu) and Shuo Qian (qians@ornl.gov)

As the structure and dynamics of biological systems we study are becoming increasingly complex, with limitations of each individual technology, an approach of combining multiple methods has to be taken to get a comprehensive understanding of their biological function. In recent years, many structural biology tools, including crystallography, small-angle scattering, cryoelectron microscopy, NMR, and computational simulation are synergistically applied to challenging systems. In this session, we will highlight novel and combined methods for structural biology, as well as application of these methods to important biological systems.

 

01.03   Diversity and Inclusion Evening Session

Organizers: Ana Gonzalez (ana@slac.stanford.edu), Oluwatoyin Asojo (asojo@bcm.edu)

This session includes talks on successful strategies for approaching diversity issues (e.g. inclusion, retention, stereotype threat) either through training, mentoring or research, and for engaging diverse populations through outreach using crystallography. If you have engaged of any of the above, you are invited to share your insights and strategies for approaching diversity issues with the community. Session talks will include invited speakers and those selected from submitted abstracts.

 

Poster Session I

 

Etter Early Career Award and Lecture - Jason Benedict

Jason Benedict, Assistant Professor of Chemistry at the University of Buffalo, is the recipient of the 2016 Margaret C. Etter Early Career Award. Established in 2002, the Etter Award recognizes the outstanding work of scientists who are in the early stages of their independent careers in the field of crystallography.

 

TR.01 Transactions Symposium - Structural Dynamics

Organizers:  Jason B. Benedict (University of Buffalo; jbb6@buffalo.edu) and Arwen R. Pearson (Universität Hamburg; arwen.pearson@cfel.de)

This transactions symposium will focus on the rapidly growing area of structural dynamics of both chemical and biological systems, as well as solid materials. This resurgence has been driven both by developments in X-ray sources as well as by new approaches for sample delivery, data collection and processing.

The speakers will present recent work on both equilibrium and non-equilibrium dynamics involving time-scales from seconds to femtoseconds. As well as scientific highlights, the symposium will also include case studies and cutting edge advances in methodology.

As this symposium will produce papers for a special issue of Structural Dynamics we will make a particular effort to recruit speakers willing to present work that has not yet been published elsewhere, as well as encouraging a subset of speakers to submit review articles that summarize advances in their sub-field (i.e. structural biology, chemistry and materials).

 

01.04 Etter Early Career Session

Organizers:  Martin Donakowski (martindonakowski@gmail.com), Stacy Vinokur (avinokur@wisc.edu)

This session will showcase work of early career scientists. Students of all levels and postdoctoral researchers in any field of crystallography are encouraged to submit abstracts. All oral presentations will be selected from contributed abstracts.

 

05.03 Crystallography in Solid State Chemistry

Organizers:  Kirill Kovnir, Univ. of California Davis (kkovnir@ucdavis.edu), and Daniel C. Fredrickson, Univ. of Wisconsin-Madison (danny@chem.wisc.edu)

The discovery of new solid state compounds is essential to the pursuit of new materials properties and fundamental understanding of chemical bonding in solids.  Often the structural characterization of the compounds encountered also pushes the limits of crystallographic hardware, methodology, and theory.  In this session, we will focus on new solid state phases whose stability or properties are closely connected to unique crystallographic features.  

 

01.05.01 General Interest

Organizers:  Stacey Smith, Brigham Young University (ssmith@chem.byu.edu) and Graciela Diaz de Delgado, Universidad de Los Andes (diaz@ula.ve)

General Interest sessions are the forum for topics of broad interest to the crystallographic community or for presentations that do not fit the specific theme of other sessions. All presentations are selected from submitted abstracts.

 

04.02 Surfaces and Interfaces

Organizers: Marian Szebenyi, MacCHESS, Cornell Univ. (dms35@cornell.edu) and Kevin Yager, Brookhaven Nat'l Lab (kyager@bnl.gov)

Interactions between discrete entities necessarily occur at their surfaces, which may have quite different properties than the interior. Standard crystallography and SAXS measure sample structure in the bulk and so are limited in their ability to predict behavior at surfaces and interfaces. However, special techniques - GISAXS, GIWAXS, confocal X-ray scattering, X-ray standing waves, electron microscopy, etc. - are available which are sensitive to surface structure and, in some cases, to buried interfaces. This session covers the use of these techniques (sample preparation, experimental setup, data collection and analysis), theoretical descriptions, and experimental studies such as surface reconstruction, thin film structure and growth, structure and function of layered electronic devices, and membranes.

 

TR.02 Transactions Symposium - Structural Dynamics

Organizers:  Jason B. Benedict (University of Buffalo; jbb6@buffalo.edu) and Arwen R. Pearson (Universität Hamburg; arwen.pearson@cfel.de)

This transactions symposium will focus on the rapidly growing area of structural dynamics of both chemical and biological systems, as well as solid materials. This resurgence has been driven both by developments in X-ray sources as well as by new approaches for sample delivery, data collection and processing.

The speakers will present recent work on both equilibrium and non-equilibrium dynamics involving time-scales from seconds to femtoseconds. As well as scientific highlights, the symposium will also include case studies and cutting edge advances in methodology.

As this symposium will produce papers for a special issue of Structural Dynamics we will make a particular effort to recruit speakers willing to present work that has not yet been published elsewhere, as well as encouraging a subset of speakers to submit review articles that summarize advances in their sub-field (i.e. structural biology, chemistry and materials).

 

03.04 Molecular Machines

Organizers:  Eric Montemayor (emontemayor@wisc.edu) and Aaron Robart (arobart@mail.ucsd.edu)

Large, multi-functional protein and protein-nucleic acid assemblies perform complex and essential tasks in biology. These highly dynamic molecular machines generate motion, synthesize complex products, and modify other proteins and nucleic acids. This session is dedicated to the structure, dynamics, and mechanisms of such machines. The session will also highlight interdisciplinary approaches combining high-resolution structure determination by X-ray crystallography with alternate approaches, such as FRET, NMR, SAXS and Cryo-EM.

Invited Speakers: Fred Dyda, NIH-NIDDK, Melanie Ohi, Vanderbilt University, Emmanuel Skordalakes, Wistar Institute, and Andreas Martin, HHMI, UC-Berkeley

 

05.04 Novel Methods for Emerging Science

Organizers: Dr. Katharine Page (pagekl@ornl.gov) and Dr. Joseph Reibenspies (reibenspies@chem.tamu.edu)

Detailed material structure is key to understanding and ultimately controlling many emerging technologies in energy, biotechnology, electronic materials and other areas of science. Increasingly, structure-property discoveries require specialized environments, directed synthesis efforts, and multi-probe approaches encompassing laboratory, synchrotron, and neutron techniques. This session will highlight advancements in the measurement of materials structures- including novel instrumentation, data processing, and data modeling- that increase our abilities to reach and span relevant spatial and temporal resolutions, observe features of interest in operando, and uncover the intricate relationships within the complex and hierarchical materials that will enable future technologies. 

Confirmed Invited Speakers:
Prof. Colin Broholm: (brojolm@jhu.ed): The future of high field neutron scattering
Dr. Bianca Haberl, Oak Ridge National Laboratory (haberlb@ornl.gov) : Amorphous semiconductors under pressure: Enabling controlled synthesis of metastable crystalline phases by complementary ex situ and in situ characterization
Dr. Bob He, Bruker AXS Inc. (bob.he@bruker.com): Innovations in Two-Dimensional XRD
Prof. Joe Ng, University of Alabama at Huntsville (ngj@uah.edu): Growing protein crystals for neutron diffraction in microgravity

 

04.03 Multiple Crystal Techniques

Organizers:  Stephan Ginell (Ginell@anl.gov) and Ana Gonzalez (ana@slac.stanford.edu)

Multiple crystal experiments: are they the wave of the future?  Be it driven by radiation damage from intense synchrotron sources, by room temperature in-situ data collection, by faster detectors, or by your favorite. This session will visit new and unique methods developed to place a crystal in the x-ray beam, ultra high throughput data collection strategies, and data merging and processing for multiple crystal experiments.


Poster Session II

02.03 Would You Publish This?

Organizers:  Louise Dawe, Wilfrid Laurier Univ. (ldawe@wlu.ca), Danielle Gray, University of Illinois (dgray@illinois.edu)

When is a structure too poor to publish? How much should scientific impact affect this decision? What are some recommended procedures for publishing poor quality structures? What compromises are involved in the publication of "low quality" structures? If you have ever asked yourself these questions, then share your insights, structures and problems with the small molecule community. Talks in this session will be restricted to approximately 5 minutes in order to encourage audience participation and discussion. All talks will be selected from submitted abstracts. Those who submit abstracts to this session may still submit a second abstract to other sessions at no additional fee. 

 

Networking Mixer - sponsored by Bruker AXS

Organizer: Martin Donakowski (martindonakowski@gmail.com)

The Networking Mixer (Organized by YSSIG) will be held at a bar/restaurant located within walking distance of the Downtown Denver hotel; the mixer will be free for students and postdoctoral researchers with a ticket required for others. The mixer invites scientists of all backgrounds to speak in an informal setting of their research and varied interests (work-related and non-). Sponsorship provided by Bruker.

 

Bau Award and Lecture - Benno Schoenborn

Benno Shoenborn, from Los Alamos National Laboratory, is the 2016 recipient of the ACA Bau Neutron Diffraction Award for his pioneering work on neutron crystallography and its application to biology. Benno has published over 100 publications on the subject, and has mentored, trained and inspired numerous students, post-docs and early-career researchers, expanding the reach of neutron crystallography to a larger community of scientists and setting the grounds for its further development. 

 

01.09 Engaging Undergraduates with Crystallographic Research

Organizers: Joe Tanski (Vassar College) and Rachel Powers (Grand Valley State University)

This session is focused on how to effectively engage undergraduate students in investigations that involve protein or small-molecule crystallography in the research laboratory. Specific topics may include student training and mentoring in research that involves crystallography, building crystallography research infrastructure at undergraduate institutions, strategies for faculty professional success in research involving X-ray crystallography, approaches towards resource and instrument acquisition, and effective involvement of undergraduates at synchrotron facilities.

 

03.05 Crystal Sample Preparation: A Crystal is Just the Start!

Organizers: Surajit Banerjee (sbanerjee@anl.gov) and  Iva Chitrakar (iva.chitrakar@stonybrook.edu)

Biological crystallization has many challenges, despite obtaining a crystal, the process can be a long way from yielding informative structural knowledge. Multiple steps can aid the process including the initial sample preparation (i.e. getting a pure and stable protein), techniques and biochemistry to optimize the crystal, and post crystallization treatments. This session will focus on what to do after you have your initial crystal and how to improve the eventual structural outcome. The coverage is broad involving molecular biology, biochemical, biophysical and other methodological approaches to achieve success. Speakers:  Elspeth Garman (Oxford, UK), Janet Newman (CSIRO, Australia), Adrian R. Ferre-D'Amare (NIH, USA), Matthew Bowler (EMBL, France).

 

02.04.01 Advances in Supramolecular Chemistry

Organizers: Heba Abourahma (abourahm@tcnj.edu) and Kraig Wheeler (kawheerler@eiu.ed)

 Supramolecular Chemistry remains a very active and relevant field of research. By applying the concepts of supramolecular chemistry to the solid state, Crystal Engineering has made possible the discovery of materials with wide range of applications. This two half-day symposium will focus on recent advances in non-covalent interactions, the design, synthesis and characterization of organic and metal-organic materials, polymorphism and crystal growth with applications to include pharmaceuticals, storage, separation and catalysis.

 

02.05 Cool Structures

Organizers:  Karah Knope, Georgetown Univ. (kek44@georgetown.edu) and Xiaoping Wang, Oak Ridge National Laboratory (wangx@ornl.gov)

The "Cool Structures" session accepts contributed abstracts for oral presentation.  A 'Cool Structure' can be anything that you may consider to be interesting crystallographically. If you would like further information please contact the session chairs.

 

05.06 Recent Advances in Fiber Diffraction

Organizers: Joseph Orgel (orgelj@gmail.com) and Paul Langan (langanpa@ornl.gov)

 Fibers consist of structural aggregates that are preferentially aligned along a particular direction, called the fiber axis, but have random orientation about this direction. Fibers occur naturally in forms including natural brain and connective tissue structure, amyloid plaques, muscle tissue, and plant fibers but they can also be prepared by orienting polymers and polymeric assemblies such as DNA and filamentous viruses, as an alternative to crystallization. Synthetic polymers that are oriented during processing have fiber properties. Many materials and composites have fibrous characteristics that are important for their properties. Fiber diffraction using photons, neutrons and electrons is a vital tool for discovery and innovation in biological and material science. This session will explore recent advances in fiber diffraction and how these advances are enabling leading-edge research that benefits from a merging of ideas and techniques from different disciplines.  

 

05.07 In-situ and En Operando Methods

Organizers: Ashfia Huq (huqa@ornl.gov) and Vicky Doan-Nguyen (vdn@cnsi.ucsb.edu)

This session explores materials under in-situ and en operando conditions. Using lab and synchrotron X-ray as well as neutron scattering, dynamic structural changes can be elucidated to understand and predict structure-property relations. With rapid acquisition techniques, in-situ and en operando methods provide for insight into the structure of materials and kinetics of reactions at variable temperature and pressure. The wealth of information provided by these techniques is a signification contribution to materials characterization and design.

Invited speakers:  Kate Page or Jamie Neilson (neutron for catalysis), Daniel Shoemaker (lab source), Amy Marschilok (batteries)

 

03.06 Cryo Electron Microscopy and Electron Diffraction

Organizers: Sangita Sinha (sangita.sinha@ndsu.edu) and David Belnap (dbelnap@cores.utah.edu)

This session will focus on the structure of large molecules or assemblies determined in part of in full by employing CryoEM or electron diffraction methods.

 

02.04.02 Advances in Supramolecular Chemistry

Organizers: Heba Abourahma (abourahm@tcnj.edu) and Kraig Wheeler (kawheerler@eiu.ed)

Supramolecular Chemistry remains a very active and relevant field of research. By applying the concepts of supramolecular chemistry to the solid state, Crystal Engineering has made possible the discovery of materials with wide range of applications. This two half-day symposium will focus on recent advances in non-covalent interactions, the design, synthesis and characterization of organic and metal-organic materials, polymorphism and crystal growth with applications to include pharmaceuticals, storage, separation and catalysis.

 

01.12 Things We No Longer Need to Know

Organizers: Charlotte Stern (c-stern@northwestern.edu), Carla Slebodnick (slebod@vt.edu)

With hardware and software automation having made it possible to conduct single-crystal structure analyses with little knowledge of theory or technique, this session aims to explore those previously indispensable skills whose mastery appears to be unnecessary nowadays. Abstracts are welcome dealing with any aspect of theory or practice that may really be, or may just appear to be, of historical interest only as crystallography moves into the future.

   Should a crystallographer's training still include such topics as axial photos, the unique part of reciprocal space, Patterson solution, direct methods theory, x-ray generation, use of the International Tables, precession and Weissenberg photos, systematic absences and extinction symbols? Should a crystallographer know how to write simple computer programs in a high-level language? Can these skills still be useful enough in special situations to justify the time and practice needed to master them?  Would technique development suffer if the fundamental knowledge base in the community were reduced beyond a critical level?

 

03.01.02  Structure-based Drug Design

Co-sponsored by: BioMacSig, IndustrialSIG and YSSIG

Organizers: Barry Finzel (finze007@umn.edu) and Chelsy Chesterman (chelsy.chesterman@outlook.com)

Half-day oral session will accept abstracts describing comprehensive reviews or new results where the structure of protein-ligand complexes facilitated drug lead discovery or optimization, including structure-aided drug design or fragment-based discovery.

 

Poster Session III

 

01.10 High Impact Crystallographic Education 

Organizers: Bruce Foxman (foxman1@brandeis.edu) and Kraig Wheeler (kawheeler@eiu.edu)

The challenge of effectively educating current practitioners and next generation crystallographers impacts every aspect of our profession. This session will explore a variety of approaches and techniques that promote the learning process of crystallography with topics ranging from novel classroom modules, innovative hands-on exercises, and virtual resources.  

 

01.08 Career Development

Organizers: George Lountos (lountosg@mail.nih.gov), Martin Donakowski (martindonakowski@gmail.com)

Invited speaker: Brad Conrad, Director of Society of Physics Students

This session will feature resume/CV critiques and mock interviews (by preschedule only on the Meeting Registration Form) for scientists beginning their careers. Effective communication of one's skills and abilities to a broad audience is a necessary skill but one that is frequently not discussed within an academic's career. To address this, this professional development session will bring together experts of varied career paths to work one-on-one with young scientists (who have preregistered for the event) to examine how they can improve their written and verbal communication skills to potential employers. After this, a speaker will talk broadly to an open audience about presenting one's studies and research effectively in a resume/CV and interview.

 

Fankuchen Award and Lecture - Elspeth Garman

The ACA will bestow the 2016 Fankuchen Award on Elspeth Garman, from Oxford University, UK. The award, which has been created "to recognize contributions to crystallographic research by one who is known to be an effective teacher of crystallography," honors Elspeth's absolute dedication to teaching crystallography in seminars and workshops all over the world, and her great contributions to improve cryo-methods in crystallography.

 

04.05 Radiation Damage

Organizers:  Gerd Rosenbaum (rosenbaum@anl.gov) and Elspeth Garman (elspeth.garman@bioch.ox.ac.uk)

The topic of this session is the evolution of radiation damage over time scales from femtoseconds to milliseconds. Also of interest are methods to reduce the radiation damage during crystallographic data acquisition as well as mitigation of the effects of radiation damage on crystallographic structure determination.

Invited speakers:

Karol Nass (Max Planck Institute for Medical Research, Heidelberg, Germany)
Johan Hattne (Janelia Research Campus, HHMI, Ashburn, VA)

 

01.11.01 Standard Practices in Crystallography II: Structure Refinement and Validation

Organizer: Peter Mueller (peterm@mit.edu)

This full-day session is the second of a series of educational sessions supported by the Continuing Education and Data Standards and Computing Standing Committees and co-sponsored by the General Interest, Service Crystallography, Small Molecules and BioMac Scientific Interest Groups.  Papers are invited pertaining to structure refinement and structure validation for single crystal structure determination, both for small molecule and biological crystallography.  With modern detectors, advanced low temperature techniques and ever faster and easier computer programs the problems addressed by crystallographic methods have become more and more difficult.  More difficult structures pose more difficult refinement challenges and the list of pitfalls of structure determination is sheer endless. Similarly, structure validation is more important today than ever.  This session focuses on all steps between the corrected intensity file and the publishable final molecular model. 

This is an educational session and therefore speakers in the Structure Refinement and Validation session may present an additional talk or poster at the 2016 ACA meeting.

 

02.06 Making Sense of Diffuse Scattering

Organizers:  Christina Hoffman (choffman@ornl.gov) and Jim Britten (britten@mcmaster.ca)

Deciphering the relation of microscopic structure to macroscopic properties has taken a front-row seat in solid state research in the quest for technologically valuable and potentially exploitable materials. This could include extended solids, molecular or macromolecular compounds, polymers, or thin films. Evidence is mounting that the overall structure derived from the Bragg lattice represents the governing framework in which the function defining inter-atomic and inter-molecular interactions take shape. The true key to functionality, however, is often determined by structure fragments of higher mobility or less perfect ordering. This deviation from 3D periodicity, whatever its origin, is manifested in the diffraction pattern as oriented diffuse scattering.

This session aims to highlight representative examples of diffuse scattering giving a snapshot of current capabilities in data collection and interpretation. 

 

03.07.01 Hot Structures  

Organizers:  Betsy Goldsmith (elizabeth.goldsmith@utsouthwestern.edu) and Kimberly Stanek (kas4wk@virginia.edu)

This session will be organized from contributed abstracts describing exciting new results in structural biology   

 

05.09 SAS and Integrative Approaches to Complex Structures

Organizers: Jan Ilavsky (ilavsky@aps.anl.gov) and Kushol Gupta (kgupta@upenn.edu)

Complex structures and systems in biology, medicine, chemistry, and materials routinely require information from multiple complementary methods. Aided by the routine application of X-ray methods (e.g., rotating anode and synchrotron SAXS/WAXS), small-angle neutron scattering (SANS), and complementary techniques, these complicated structures can be understood. This session invites speakers who will showcase problems that require multifaceted approaches to determining complex structures which are otherwise intractable by any one approach.

 

01.05.02 General Interest

Organizers:  Stacey Smith, Brigham Young University (ssmith@chem.byu.edu), Graciela Diaz de Delgado, Universidad de Los Andes (diaz@ula.ve) and Arshad Mehmood

General Interest sessions are the forum for topics of broad interest to the crystallographic community or for presentations that do not fit the specific theme of other sessions. All presentations are selected from submitted abstracts.

 

05.08 Small Angle Scattering with Resonant X-rays in Broad Spectrum: Chemistry and Morphology in Complex Soft Materials

Organizers: Cheng Wang (cwang2@lbl.gov) and Wei Chen (wchen@anl.gov)

Small angle scattering (SAS) methodologies have been evolving at a fast pace over the past few decades due to the ever-increasing demands for more details on the complex nanostructures of multiphase and multicomponent soft materials like polymer assemblies and biomaterials. Currently, element-specific and contrast variation techniques such as resonant (elastic) soft x-ray scattering (RSoXS), anomalous small angle x-ray scattering (ASAXS), and contrast-matching small angle neutron scattering (SANS), or combinations of SAXS and SANS are routinely used to extract the chemical composition and spatial arrangement of constituent elements at multiple length scales and examine electronic ordering phenomena. This session aims to bring experts in both neutron and x-ray fields to discuss recent advances in selectively characterizing structural architectures of complex soft materials, which have often multi-components with a wide range of length scales and multiple functionalities, and thus hopes to foster novel ideas to decipher a higher level of structural complexity in energy conversion and bio-related systems in future.

 

01.11.02 Standard Practices in Crystallography II: Structure Refinement and Validation

Organizer: Peter Mueller (pmueller@mit.edu​)

This full-day session is the second of a series of educational sessions supported by the Continuing Education and Data Standards and Computing Standing Committees and co-sponsored by the General Interest, Service Crystallography, Small Molecules and BioMac Scientific Interest Groups. Papers are invited pertaining to structure refinement and structure validation for single crystal structure determination, both for small molecule and biological crystallography. With modern detectors, advanced low temperature techniques and ever faster and easier computer programs the problems addressed by crystallographic methods have become more and more difficult. More difficult structures pose more difficult refinement challenges and the list of pitfalls of structure determination is sheer endless. Similarly, structure validation is more important today than ever.  This session focuses on all steps between the corrected intensity file and the publishable final molecular model.This is an educational session and therefore speakers in the Structure Refinement and Validation session may present an additional talk or poster at the 2016 ACA meeting.

 

03.08 Structural Enzymology

Organizers: Carrie Wilmot (wilmo004@umn.edu) and Katarzyna Handing (kasia_m@iwonka.med.virginia.edu)

The Structural Enzymology session will contain presentations on both innovative methodologies and the results of studies to trap catalytic intermediates in crystals for structure determination.

 

03.07.02 Hot Structures

Organizers:  David Lodowski (David.Lodowski@case.edu) and George Lountos (lountosg@mail.nih.gov)

This session will be organized from contributed abstracts describing exciting new results in structural biology.

 

Annual Awards Banquet

 

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