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2023 Scientific Program

ACA2023 will include ample time for discussion and informal interactions between junior and senior scientists from all over the world, to ensure a lively exchange of ideas.

Each day of the conference features a plenary lecture and parallel sessions and symposia, giving participants access to a range of topics. Each session will include several presentations relating to the session topic with approximately 40% of the topics coming from submitted abstracts. A poster competition introduces an alternative forum for interaction with the wider research community and the social program will include a welcome reception, providing an opportunity for attendees to make and renew acquaintances in a relaxed setting. 

The ACA makes every effort to ensure that the program schedule, events and prices remain as published. However, since unforeseen changes may occur, we reserve the right to make changes. This page and other pages in this section of the website will be updated and added for the ACA2023 Annual Conference as more information is available. Please make sure to check back periodically for updates and follow us on social media for updates!

The following list of sessions and events are tentative and subject to change.

 

Friday, July 7, 2023

Workshop #1: Advanced Topics in Single Particle Cryo-EM & Cryo-ET

 

 

Workshop #2: SAMPREP (Sample Attributes for Multiple-techniques and Principal Requirements for Experiments in Pan-structural biology) Workshop

   

Workshop #3: Structure refinement and disorder modelling with Olex2 and NoSpherA2

 

 

Workshop #4: Best Practices of the Quantum-Mechanics (QM) driven Macromolecular Refinement

 

Workshop #5: Simple and Advanced Single Crystal X-Ray Structure Refinement Using ShelXle

6:30 - 7:30pm Friday, 7th July, 2023
 
Opening Reception
7:30 - 10:00pm Friday, 7th July, 2023

 

Saturday, July 8, 2023 

8:30 - 11:30am Saturday, 8th July, 2023
Jim Ciston, Tamir Gonen
 

 

1.1.1: Alternative methods to predict and solve crystal structures
8:30 - 11:30am Saturday, 8th July, 2023
Luca Iuzzolino, Wenqian Xu
 
This session aims to showcase work involving alternative methods to traditional single crystal X-ray diffraction for predicting and solving crystal structures of small molecules. Examples include, but are not limited to, three-dimensional electron diffraction, small angle scattering, crystal structure prediction (CSP) methods, solid state NMR techniques, and structure solution from powder diffraction and total scattering data.


1.1.2: Data Analysis Software
8:30 - 11:30am Saturday, 8th July, 2023
Herbert Bernstein, Marian Szebenyi
 
It is a time of disruptive change in data analysis for structural science. AI-based model building has made molecular replacement almost routine.

Multimodal experiments provide a wealth of information that should be considered when processing data from any of the many structural methods - X-ray, neutron, electron diffraction; Cryo-EM; NMR; etc. Technical improvements to beamlines as synchrotrons are upgraded make it more feasible to explore the dynamics of systems that previously could only be handled as static. This session will explore some of the practical implications of these and other changes in experimental data analysis algorithms and pipelines.
 


1.1.3: Opening the black box of neutrons
8:30 - 11:30am Saturday, 8th July, 2023
Jue Liu, Christina Hoffman
 
Neutron scattering user facilities are a unique resource to provide broad access to the scientific community to study materials and compounds. However, many myths and “rules of thumbs” for neutron experiments around. This session aims to give background information for the novice and the experienced user to plan experiments, manage resources and expectations for data reduction and analysis. All steps of the process are highly dependent on the technique and the knowledge of an instrument responsible scientist.
 
This session will showcase outstanding science that highlights the usefulness of neutron scattering as a investigative technique. It will explain how neutron scattering contributes to solve the worlds most complex science questions

 

1.1.4: Multi-modal experiments/ancillary capabilities
8:30 - 11:30am Saturday, 8th July, 2023
Phil Maffettone, Kamila Wiaderek.
 
Contemporary advances in materials, reactions, and technological applications require a multifaceted understanding of complex matter relationships across multiple lengths scales. Multimodal characterization provides a holistic approach to this challenge, where multiple measurement probes are combined to solve scientific questions. At a light source, multimodal approaches may involve the use of multiple beamlines or multiple techniques on the same beamline. These approaches include, among others, acquiring time resolved data from multiple synchrotron X-ray techniques preferably simultaneously or within reproducible sample environments, combining X-ray characterization with other techniques, or utilizing the same technique in different spatial configurations. As many individual X-ray based techniques advance, so do capabilities that combine or merge multiple methods.

 

1.1.5: Crystal Growth
8:30 - 11:30am Saturday, 8th July, 2023
Gabby Budziszewski, Xu Liu
 

For most macromolecules and small molecules, the art of crystal growth is still largely determined experimentally and typically involves iterative optimization steps to produce appropriate diffraction-quality crystals. This session welcomes abstract submissions that include insights into crystal growth optimization, crystal growth prediction, co-crystallization and soaking, and strategies to influence crystal morphologies.  

 

 

YSIG Lunch  - Details coming soon!  
11:30am - 2:00pm Saturday, 8th July, 2023
Alex Erickson, Kris Gonzalez-DeWhitt, Kenny Childers
  

 

2:00 - 5:00pm Saturday, 8th July, 2023
Tamir Gonen, Jim Ciston
 

 

1.2.1: Exploring structure through complex modeling of multimodal experiments
2:00 - 5:00pm Saturday, 8th July, 2023
Wenqian Xu, Ben Frandsen
 
As the structural complexity of technologically and scientifically relevant materials increases, so too must the sophistication of structural characterization strategies increase. An important trend in this direction has recently emerged in the form of multimodal structural studies, in which multiple experimental and simulation techniques and analysis methods are combined synergistically to provide a comprehensive picture of the structure, ranging from local structure to microstructure to average structure, and from surface to bulk. This type of coordinated, coherent approach to utilizing complementary probes can provide far more information than would be available from individual probes considered in isolation. This session provides a forum for the latest developments in multimodal structural studies. Abstracts are welcome from all fields of science that involve structural characterization with diffraction, spectroscopy, scattering, microscopy techniques, and beyond. Research that employs novel experimental design or simultaneous use of multiple probes in a single experiment will be highlighted.

 

1.2.2: Complementary methods to study metalloenzymes
2:00 - 5:00pm Saturday, 8th July, 2023
Gloria Borgstahl, Nicholas Schnicker
 
Metalloproteins are involved in many critical cellular processes, and around one-third of all proteins in nature use at least one metal ion. In addition to the typical experimental techniques used to study metalloproteins, recently, there have been considerable advances in deep/machine learning and other computational-based approaches to investigate metalloproteins. This session will highlight the complementary experimental and computational methods used to understand the fascinating mechanisms of metalloproteins
 

 

1.2.3: Creating Function Through Intentional Solid-State Structural Design
2:00 - 5:00pm Saturday, 8th July, 2023
Jim Kaduk, Danielle Gray
 
James A. Ibers (9 June 1930 – 14 December 2021) worked at the Shell Development Company and Brookhaven National Labs before ultimately landing at Northwestern University as a full professor in 1965 where he spent the entirety of his academic career. He never considered himself a crystallographer, but always an inorganic chemist who happened to use crystallography as a tool to understand structure, bonding and function of compounds and materials. His career as an inorganic chemist spanned many areas including coordination chemistry, hydrogen bonding in solids, coordination clusters, and solid-state compounds. Towards the end of his career, he concentrated on the solid-state chemistry of uranium and neptunium chalcogenides and pnictides. He was particularly interested in tellurium and its propensity to form chains in solids. Te, however, can also have intermediate “bond” lengths that are not quite a bond and yet not long enough to be considered non-bonding. This makes Te an interesting atom that often leads to difficulty with charge balancing. Ultimately Jim built his career on examining structure to understand function with the ability to one day use rational design in creating new functional solid-state materials. He held many honors including being a member of U.S. National Academy of Sciences and a member of the American Academy of Arts and Sciences. His awards include the Linus Pauling Medal, the Luigi Sacconi Medal, the Bailar Medal, and of course he was our own ACA Martin J. Buerger Awardee in 2002. Jim would not want us to focus an entire session on his accomplishments but would rather see his influence on trying to create function through intentional structural design.
 
 
 
 
1.2.4: Small Angle Scattering To Characterize Structurally Complex Materials
2:00 - 5:00pm Saturday, 8th July, 2023
Tom Fitzgibbons, Lilin He
 
Complex materials exhibit hierarchical structures with unique geometries. Structural characterization of such materials is extremely challenging. Small angle scattering, often combined with wide angle scattering and modeling approaches have been playing an essential role in elucidating many of these complex structures. In this session we will discuss recent advances in the characterization of complex geometric systems such as polymers, ceramics, porous materials, lyotropic liquid crystals, and other hierarchical systems formed through self-assembly or multicomponent interactions. The structure that exists within these systems and at their interfaces govern the observed macroscopic properties of the material. Gaining this understanding and therefore control of the structure and interfacial properties will allow for the rational design of new materials for applications ranging from energy storage, gas capture, water purification to food science.
 
 
1.2.5: Handling High Data Rates
2:00 - 5:00pm Saturday, 8th July, 2023
Johannes Blaschke, Robert Bosman
 
Recent advances in detector design and photon flux have resulted in an exponential increase in the data rates produced by Synchrotrons and XFELs. This enables the experimenter to explore more ambitious measurements such as, fragment screening, phase transitions and time-resolution. At the same time, new data analysis algorithms have become more demanding in terms of total computational work, I/O, networking, GPUs and hardware accelerators. This requires thoughtful investment in IT infrastructure to handle increased data processing and storage, combined with efficient data analysis. This session brings together an interdisciplinary group for a wide ranging discussion on these topics that are typically overlooked, but can be key to experimental success. We will highlight several recent high-data rate use cases, encountered challenges, and potential new solutions. 
 

Poster Session #1

5:30 - 7:30pm

Saturday, 8th July, 2023

  

 

Sunday, July 9, 2023

2.1.1: Cool Structures I
8:30 - 11:30am Sunday, 9th July, 2023
Nate Barker, Jeff Bacon, Alex Erickson, Kamran Ghiassi
 
This session aims to highlight exciting structures in the realm of chemical crystallography.  Examples of 'cool' structures would include small molecules of interest for their chemical or crystallographic properties, structure-property relationships, extended structures, supramolecular materials, and co-crystals.  The session will bring the science enabled by chemical crystallographic analysis to the foreground. Speakers will be selected from contributed abstracts. Submissions from students are encouraged.
 
 
2.1.2: Structures from Artificial Intelligence
8:30 - 11:30am Sunday, 9th July, 2023
Jennifer Wierman, Melanie Vollmar
 
Over the last four years the field of structural biology, for proteins in particular, has experienced a profound change. At synchrotron facilities data is acquired at a breath-taking speed, leaving many a scientist struggling to keep pace with data handling and analysis. The data resolution achieved with cryo-EM has now safely moved into a range that makes atomic model building routine and cryo-imaging as a whole now enables the study of large, macromolecular machines in situ. Lastly, the unprecedented quality of protein models from structure prediction has opened new ways of conducting research in structural biology. Both, the prediction of structures and the interpretation of large amounts of high-resolution data, require sophisticated, computational models. Hence, machine learning (ML) and artificial intelligence (AI) are now close to becoming standard tools for structural biologists to conduct their data analysis and interpretation. In this session we will look at the most recent ML and AI tools and developments that could now be in any structural biologist’s data analysis repertoire.
 

2.1.3: New developments in cryoEM and cryoET
8:30 - 11:30am Sunday, 9th July, 2023
Anchi Cheng, Anthony Fitzpatrick
 
Technological developments in cryo-EM and cryo-ET have been the driving force moving the field forward. This season will focus on the latest technological developments in cryo-EM, including both hardware and software.
 

2.1.4: Automation in software, hardware and data processing
8:30 - 11:30am Sunday, 9th July, 2023
Peter Beaucage, Ruipeng Li
 
Recent advances such as fourth-generation synchrotron sources, high-flux neutron sources, and fast pixel-array detectors have shifted the primary time-intensive step of SAS and XPCS measurement from data collection to sample delivery and data processing, reduction, and analysis. The experiment lifecycle from measurement to actionable insight has dramatically shortened from weeks of manual data analysis to live, on-the-fly reduction and analysis that enables users to make decisions about next measurement steps ‘live’ and lays the groundwork for closed-loop autonomous scattering experiments. This session will highlight recent and upcoming advances in the area of high-throughput, automated, and autonomous data processing. While beamlines and facilities will be a major focus, examples of laboratory source automation and user-developed data pipelines are also encouraged.
 
 
2.1.5: DEI: expanding access & opportunities in structural science
8:30 - 11:30am Sunday, 9th July, 2023
Eta Isiorho, Christina Bourne
 

The term “DEI” encompasses many ideals and recognizes that diversity enriches the scientific process by providing wider viewpoints. Numerous studies support that increased diversity of a workforce enhances success at companies and in academic teams. However, access to the scientific enterprise is still subjected to gatekeeping and requires on-going strategies to increase equity. Further, reinforcing inclusive environments provides benefits by both facilitating and enhancing retention of diverse talent.

In the structural sciences many advances are contributing to the ideals of DEI, as will be highlighted in this session. These include expanded access to specialized tools, such as synchrotron beam lines and cryoelectron microscopes, enhanced communication programs including animations and interactive applications, and outreach programs providing opportunities for new engagement. Because issues around DEI require a variety of approaches, a Q&A panel hosted by diverse and knowledgeable individuals will be held at the end of the session. 

 

 

2.1.6: Roles of Structural Science in Science Communication
8:30 - 11:30am Sunday, 9th July, 2023
Steven Kelley

Although there many precise experimental techniques for deducing structure at the atomic and molecular levels, structural science methods such as crystallography have always been uniquely potent even among specialists due to their ability to make concrete visualizations of molecular structure. It is no surprise that the same structure diagrams used in research also capture the imaginations of the general public when used in teaching materials, outreach, and even in media for mass consumption. Consequently, structural science also carries unique risks of oversimplification and over-interpretation to which even experienced researchers can succumb. As structural science techniques continue their rapid increase in sophistication, so too do the challenges of sharing this information with non-experts in a meaningful way. This symposium, which complements the 12th presentation of the ACA’s Elizabeth A. Wood Science Writing Award, invites discussion on all aspects of the use of crystals, crystallography, and structural science in communication with non-specialists. Topics include how to incorporate cutting-edge discoveries into successful outreach and how established outreach programs are updated in the face of constantly evolving technology.

 

 
 

11:30 - 12:30pm

Sunday, 9th July, 2023
 

 

2.2.1: Cool Structures II
2:00 - 5:00pm Sunday, 9th July, 2023
Nate Barker, Jeff Bacon, Alex Erickson, Kamran Ghiassi
 
This session aims to highlight exciting structures in the realm of chemical crystallography.  Examples of 'cool' structures would include small molecules of interest for their chemical or crystallographic properties, structure-property relationships, extended structures, supramolecular materials, and co-crystals.  The session will bring the science enabled by chemical crystallographic analysis to the foreground. Speakers will be selected from contributed abstracts. Submissions from students are encouraged.
 
2.2.2: Artificial Intelligence, Machine Learning, and Other Data Science Techniques Applied to Structure Determination, materials characterization, experiment control and data analysis
2:00 - 5:00pm Sunday, 9th July, 2023
Taylor Sparks, William Ratcliff
 
In this session, we will have an exciting range of talks on applications of data science, machine learning, and artificial intelligence towards structure determination. Topics covered will include advances in automation of experiments, adaptive design, structural modeling, generative models, and structural prediction.
 
2.2.3: Structural Biology in Space
2:00 - 5:00pm Sunday, 9th July, 2023
Victoria Drago, Kris Gonzalez-DeWhitt, Timothy Mueser
 
With the national and commercial space programs there is more interest in doing science in microgravity. What is this impact of space on structural sciences? What are the opportunities? There are several missions aimed to crystallize several medically important proteins and other targets of interest. Crystals often grow larger and with higher order in microgravity than on Earth, which can result in improved data sets to determine protein structure. Additionally, research conducted in microgravity can increase our understanding in many other applications and fields.
 
2.2.4: Machine learning in cryo-EM
2:00 - 5:00pm Sunday, 9th July, 2023
Alexis Rohou, Michael Cianfrocco
 
Machine learning has been increasingly applied in all aspects of cryo-EM, particularly in cryo-EM image processing. This session will focus on algorithm development and the application of machine learning in cryo-EM. We will highlight how machine learning affects the cryo-EM structure determination process, including data collection, micrograph and tomogram interpretation, 3D structure analysis, model building, and annotation.
 


2.2.5: Serial Crystallography
2:00 - 5:00pm Sunday, 9th July, 2023
Iris Young, Petra Fromme

 

Alongside rotation crystallography, serial crystallography has emerged as a powerful method for structure determination, with advantages for certain samples or experimental designs. At XFELs, so-called "diffraction-before-destruction" enables probing extremely radiation sensitive materials, from metalloenzymes to MOFs. Serial crystallography also opens up time-resolved experiments across time scales ranging from seconds to femtoseconds. Such experiments place new demands on sample delivery, instrumentation, and data processing methods as well. Finally, the introduction of microED as a robust structure determination technique raises the possibility of serial electron diffraction as an analogous technique to serial X-ray diffraction. This session highlights some of these advances, their unique promises and challenges, and their context at the forefront of crystallographic structure solution.

 
 
2.2.6: Enzyme allostery
2:00 - 5:00pm Sunday, 9th July, 2023
Will Thomas, Max Watkins
 
Proper regulation is fundamental to biological systems, and this regulation often proceeds through allosteric control and binding of effectors at sites other than an active site. While not quite the “spooky action at a distance” that Einstein warned of, the communication of allosteric binding is nonetheless quite the curiosity, often involving long intra-protein distances and surprising or intricate changes in protein conformational ensemble. Though still challenging to study, uncovering the mysteries of allostery are of increasing interest for exploring novel avenues of pharmaceutical development as well as for understanding protein dynamics at a fundamental level. Fortunately, recent advances in structural biology techniques, especially solution scattering and cryo-electron microscopy, have increasingly enabled global-level studies of allosterically-driven conformational and oligomeric state changes. This session focuses on the use of structural biology techniques, with a particular emphasis on solution small-angle scattering, to gain insight into mechanisms of allosteric regulation, making them a little less “spooky” but no less wondrous.
 
 
 

Poster Session #2

5:30 - 7:30pm

Sunday, 9th July, 2023

  

 

2.3.1: Career Odysseys
7:30 - 9:00pm Sunday, 9th July, 2023
Samantha Powell, Daniel Kneller
 
This session will target students, postdocs and early career scientists seeking to learn more about a variety of career paths. We will feature speakers from academia, industry, and government serving in a variety of roles. This will be an interactive session, with audience participation encouraged.

 

Monday, July 10, 2023

3.1.1: Total Scattering: Applications and advances in complex materials.
8:30 - 11:30am Monday, 10th July, 2023
Allyson Fry-Petit, Daniel Olds
 
This session will feature a mixture of talks on developments in both neutron and x-ray total scattering techniques (e.g. AI-informed modeling and experimental control, multimodal analysis, dynamical PDF, 3D-ΔPDF, in-situ experimental capabilities, thin-film PDF, etc) and applications of total scattering to topical materials. As total scattering methods continue to grow in impact in diverse fields, this session will be useful for newcomers and experienced practitioners alike.
 


3.1.2: Quantum crystallography I
8:30 - 11:30am Monday, 10th July, 2023
Yu-Sheng Chen, Florian Kleemiss, Krzysztof Wozniak
 
This Session is dedicated to advances and results obtained in the field of Quantum Crystallography (QCr). QCr involves theoretical and practical aspects of using quantum mechanics during the investigation of crystalline materials. Both directions - the improvement of crystallographic analysis based on quantum mechanical models and the improvement of quantum mechanical methods based on crystallographic data - are covered within this field.

QCr models go beyond the spherical atom approach, ranging from Multipole Models over Hirshfeld Atom Refinement (HAR) to the calculations of experimentally enhanced wavefunctions. They yield better agreement with experimental data and allow for deepened understanding of the properties of materials. Applications for the investigation of intermolecular interactions, bonding indicators, atomic displacement, electronic states, relativistic effects, electron correlation effects, and redistribution of electron density are invited as well as work under non-ambient conditions using these methods. Systems under investigation range from inorganic network structures all the way to large structures such as proteins. This symposium invites crystallographers interested in these new approaches, method developers as well as those who are interested in applications across all experimental techniques (also including X-ray and electron diffraction) and theoretical approaches to obtain high-quality structural, electronic or thermal information.
 
   
3.1.3:Structural Genomics: Past, Present and Future
8:30 - 11:30am Monday, 10th July, 2023
David Rose, Stephen Burley
 
Some 30 years ago, the bold concept of high-throughput determination of macromolecular structures was both visionary and controversial. In retrospect, it set the stage for many of the technical advances that are now standard operating procedures in structural biology, including both biophysical and computational prediction approaches. The goal of this session is to showcase some of the unique contributions of structural genomics in advancing our knowledge of macromolecular structure, accelerating progress in chemical biology and drug discovery, understanding human health and disease, and training structural biology researchers. Talks will include perspectives of past and current Structural Genomics efforts, early-career investigators who got their start through SG, and discussions about how SG will evolve in the coming years.
 
 
3.1.4: Small Molecule MicroED I - Expanding Possibilities and Implementation
8:30 - 11:30am Monday, 10th July, 2023
Jessica Bruhn, Dan Decato
 
The emerging field of microcrystal electron diffraction (MicroED), a 3D ED technique, has enabled solving high-resolution crystal structures without the need to grow large crystals and hence has attracted significant interest across various fields. Though MicroED is a relatively new technique, since its initial demonstration it has enabled structure elucidation for a variety of targets that were intractable by other techniques, and it is quickly gaining momentum in the scientific community, with more than 250 unique MicroED structures deposited in the CCDC along with numerous associated publications. This session will focus on examples of how MicroED has been used for structure determination of a variety of samples, highlighting the strengths, future prospects and thereby providing a platform to exchange ideas about future directions. Talks highlighting industrial applications and the process of establishing core facilities are highly encouraged.
 

 
   
 
3.1.5: New Sample preparation technology for cryo-EM and cryo-ET
8:30 - 11:30am Monday, 10th July, 2023
Jianhua Zhao, David Taylor
 
Developments in cryo-EM and cryo-ET imaging technology have revolutionized our ability to see the atomic structure of proteins and biological macromolecules in the cellular environment. However, the success of many research projects remains limited by issues of sample yield, stability, and orientation bias. In this session, we explore and discuss new developments in sample preparation technologies that address current challenges and open doors to exciting areas of biology.
 
 
3.1.6: Validating models from the data, other data, and theory
8:30 - 11:30am Monday, 10th July, 2023
Joseph Ferrara, John Rose
 
The stakeholders in data management include the scientists and the manufacturers of the instruments producing the data, the caretakers and curators of the data, and the general user community which include members of the preceding groups.

In a perfect world, the raw data and its metadata should be stored in a format that will be readable indefinitely. Should the metadata include the raw data format and version information of the software used to produce the results? Should the processing software (HKL, XDS, DIALS, SHELX* etc.), including any input scripts, be stored in a database for posterity? Should software for downstream analysis, (PHENIX, CCP4, CCP-EM, Olex2, etc.) be stored in the same database, for example? Some disciplines have excellent data management while others do not. For those that do not, what can we do better?

Lastly, how does AI fit into the larger picture data management window?

In this session we will explore the current and future best practices in data management from the perspective of the three stakeholder groups described in the first paragraph. John Helliwell, Chair of the IUCr Committee on Data will give the keynote presentation to open the session.
 

 

 
11:30 - 12:30pm
Monday, 10th July, 2023
 
 
3.2.1: Quantum crystallography II
2:00 - 5:00pm Monday, 10th July, 2023
Krzysztof Wozniak, Florian Kleemiss, Yu-Sheng Chen
 
This Session is dedicated to advances and results obtained in the field of Quantum Crystallography (QCr). QCr involves theoretical and practical aspects of using quantum mechanics during the investigation of crystalline materials. Both directions - the improvement of crystallographic analysis based on quantum mechanical models and the improvement of quantum mechanical methods based on crystallographic data - are covered within this field.

QCr models go beyond the spherical atom approach, ranging from Multipole Models over Hirshfeld Atom Refinement (HAR) to the calculation of experimentally enhanced wavefunctions. They yield better agreement with experimental data and allow deepened understanding of the material under investigation. Applications for the investigation of intermolecular interactions, bonding indicators, atomic displacement, electronic states, relativistic effects, electron correlation effects, and redistribution of electron density are invited as well as work under non-ambient conditions using these methods. Systems under investigation range from inorganic network structures all the way to large structures like proteins. This symposium invites crystallographers interested in these new approaches, method developers as well as these crystallographers who are interested in applications across all experimental techniques (also including X-ray and electron diffraction) and theoretical approaches to obtain high-quality structural, electronic or thermal information.
 

 

3.2.2: Structure-property relationships of energy materials/Energy density, sustainability
2:00 - 5:00pm Monday, 10th July, 2023
Tyger Salters, Alicia Manjon Sanz
 
In pursuit of a sustainable future, structural studies play an important role in the development of functional materials for energy conversion and storage. Crystallography and scattering techniques enable the discovery and elucidation of useful structure-property relationships in crystalline and disordered materials. Such relationships are critical to the design and optimization of batteries, fuel cells, thermoelectric and photovoltaic cells, catalysts, piezoelectric devices, and gas separation technologies, among others. Continuing development of in-situ and in-operando techniques also provide critical understanding of these materials under the conditions of their intended use.

This session will cover emerging interdisciplinary work in the study of materials for energy and sustainability applications, with a focus on how structural studies, both steady-state and time-resolved, lend mechanistic insight into functional material design and optimization.
 

3.2.3: Small Molecule MicroED 2- Expanding Possibilities and Implementation
2:00 - 5:00pm Monday, 10th July, 2023
Ana Pakzad, Daniel Decato
 
The emerging field of microcrystal electron diffraction (MicroED), a 3D ED technique, has enabled solving high-resolution crystal structures without the need to grow large crystals and hence has attracted significant interest across various fields. Though MicroED is a relatively new technique, since its initial demonstration it has enabled structure elucidation for a variety of targets that were intractable by other techniques, and it is quickly gaining momentum in the scientific community, with more than 250 unique MicroED structures deposited in the CCDC along with numerous associated publications. This session will focus on examples of how MicroED has been used for structure determination of a variety of samples, highlighting the strengths, future prospects and thereby providing a platform to exchange ideas about future directions. Talks highlighting industrial applications and the process of establishing core facilities are highly encouraged.

 


3.2.4: Complementary BioSAXS and BioSANS Sample Environments
2:00 - 5:00pm Monday, 10th July, 2023
Hugh O'Neill, Susana Teixeira
 
Recent and upcoming improvements at synchrotron and neutron sources have fostered interest in the development of new sample environment modalities for biomolecular small-angle scattering (BioSAS) experiments. These are particularly important because of the challenges associated with limited sample availability, polydispersity, enhanced sensitivity of biomolecule solutions to radiation and their environment, which are key aspects in determining the feasibility of BioSAS studies. This session targets both researchers who have never used small angle scattering techniques, interested in learning more about what an experiment entails, and more advanced facility users with an interest in contributing towards developments in sample environment instrumentation. The complementarity of BioSANS and BioSAXS will be discussed in this context, such as automation and machine-learning for industrial formulation discovery, low temperature capabilities for studies of the effects of freezing/thawing, high-pressure induced folding and stability studies, and in-line size-exclusion chromatography for deconvolution of polydisperse samples. We invite a discussion on these and other sample environment developments, as well as new challenges for biomolecular and bio-inspired materials.
 
3.2.5: Hot Structures
2:00 - 5:00pm Monday, 10th July, 2023
Charles Stewart, Jonathan Clinger
 
The Hot Structures session will feature talks primarily selected from submitted abstracts describing the newest results from structural studies of biologically important macromolecules. Submissions are welcome that describe high-impact structures which provide new insights into biological phenomena, structure-function relationships and methods development. Studies may include the use of X-ray crystallography, XFEL, CryoEM, Small Angle X-ray Scattering or hybrid methods, including those that incorporate predictive/computational modeling.
 

3.2.6: Structure of nucleic acid
2:00 - 5:00pm Monday, 10th July, 2023
Melanie Ohi, Yuan He
 
RNA, DNA, and nucleic acid-protein complexes remain challenging targets for structural biology. Nucleic acids are often structurally flexible even when complexed to their protein partners and it can be difficult to purify large enough quantities of stable nucleic acids or nucleic-protein complexes for conventional structural approaches such as NMR or X-ray crystallography. This session focuses on presenting approaches and techniques for using cryo-EM to determine structures of dynamic nucleic acids and nucleic-protein complexes.
 
 

 

 

Poster Session #3

5:30 - 7:30pm

Monday, 10th July, 2023

  

 

3.3.1: Would You Publish This?
7:30 - 9:00pm Monday, 10th July, 2023
Matthew Brown, Rebecca McAuliffe

Is your structure too poor to publish? What compromises would you have to make to publish your "low quality" structure? Do you have some less then ideal powder data that you still think you can make something useful with?  If you have ever asked yourself these questions, then share your problems, insights, structures, and advice with the service crystallography community. This is a great opportunity for young crystallographers to share their work, where they can interact with a friendly audience, who with years of experience will provide constructive advice. Problems might include charge imbalance or other chemical issues, poor resolution or data completeness, complicated disorder, highly restrained models, unexplained residual electron density, suspicious of an incommensurate structure, etc. 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. For the first time this year this session is open to non-small molecule talks; Powder, protein and other types of crystallography are welcome!

 

 

Tuesday, July 11, 2023

4.1.1: The Economics of Structural Science, in Memory of Carlos Murillo
8:30 - 11:30am Tuesday, 11th July, 2023
Larry Falvello, Brian Mahon, Dubravka Sisak Jung
 
Scientists cannot escape the restraint imposed by the cost of their research. This session examines the past, current, and future states of funding and profit in the world of structural sciences, which covers structural biology and materials science. Researchers currently need to navigate an ecosystem of resources which span academia, industry, government, and non-profit agencies. Topics include: How does funding drive the need and availability of structural scientific results? Why support structural science? Funding a service lab and justifying the cost. How does a contract research lab make services economically feasible? Also, how do young investigators leverage the movement of government agencies funding centralized national centers or regional cores?
 
This session is offered in memory of Carlos A. Murillo (died Nov. 6, 2021) who spoke in this session when it was called Economics of Crystallography in 2021. Carlos led the NSF Chemistry Instrumentation program. There he supported developing new techniques and capabilities for research and promoting diversity in the structural sciences. He oversaw ChemMatCARS, a national synchrotron X-ray facility, was a founding member of the National Academy of Sciences of Costa Rica, and a fellow of AAAS. Carlos was a strong advocate for crystallography and its ability to the advance our scientific knowledge.
 
 
4.1.2: SAS in Vaccines and Drug Delivery Systems
8:30 - 11:30am Tuesday, 11th July, 2023
Alice Thwin, Suzette Pabit
 
Small-Angle X-ray scattering and Neuron Scattering are well-established experimental techniques that allow for structural characterization of biomaterials in solution under physiologically relevant conditions. These techniques allow for the acquisition of relevant data in real world conditions and has the potential to accelerate the development of biopharmaceutical products. SAXS and SANS can give nanometer and sub-nanometer structure information to help optimize pharmaceutical efficacy on a timescale not seen before. This session will highlight both success stories where SAS techniques were used for the development of vaccines, antibodies and drug delivery systems and at the same time address current considerations and challenges in using SAS for drug product development.
 
4.1.3: Structure Based Drug Design
8:30 - 11:30am Tuesday, 11th July, 2023
Elizabeth Sprague, Alice Thwin, Sandra Gabelli
In this session we will feature applications of structural biology methods to drug discovery. Possible topics may include structure/function studies to inform drug discovery, hit validation, lead optimization challenges and fragments with a particular interest in examples involving a variety of techniques (e.g. xray, NMR, EM, in silico, biophysics, etc).  Technology or methods development in these areas is also of interest
 
 
4.1.4: One Weird Trick
8:30 - 11:30am Tuesday, 11th July, 2023
Charles Bou-Nader, Jonathan Hermann
 
Structural scientists approach experimentation through a uniquely empirical lens, one often dominated by trial and error. As such, the success or failure of a structural technique can sometimes rely on small experimental details which may initially appear unintuitive or unimportant. Rather than relegate these important details to a strategic sentence or two within a manuscript’s methods section, this session aims to highlight these unexpected methodological advances in structural science workflows. As structural techniques evolve faster than ever to adapt to new technologies and samples, this session will feature practical developments that may or may not warrant a formalized manuscript, but nevertheless were essential to the success of a structural investigation.
 
 
4.1.5: Exploring Intermolecular Forces and Interactions
8:30 - 11:30am Tuesday, 11th July, 2023
Perter Corfield, Joe Reibenspies
 
This session will explore how crystal structures can be used to understand intermolecular forces and interactions. Talks focusing either on tools (such as CrystalExplorer) or specific case studies are welcome.
 

 

4.1.6: Magnetism, symmetry, and electronic correlations in topological materials and other quantum systems.
8:30 - 11:30am Tuesday, 11th July, 2023
Keith Taddei, Jared Allred

 

This session will focus on the central importance of symmetries in determining the properties of topological and quantum materials. Talks will focus on time reversal symmetry breaking, symmetry protection and the corresponding exotic correlated electron and topological states they can enforce such as magnetic insulators, Weyl/Dirac semimetals, topological superconductivity, quantum spin liquids, and quantum magnetism.
 

 

PL3 Award

11:30 - 12:30pm 

Tuesday, 11th July, 2023
 

 

4.2.1: Small Molecule Crystal Structures in Drug Product Design
2:00 - 5:00pm Tuesday, 11th July, 2023
Rajni Bhardwaj, Amy Sarjeant
 
Crystal engineering is one of the key approaches which is utilized in pharmaceutical industries to obtain optimum drug product. The arrangement of molecules of active pharmaceutical ingredient (API) in crystal structure determines its various properties including physical, chemical, thermodynamic, kinetic, spectroscopic, mechanical, and surface properties. A thorough understanding of the relationships between crystal structures and the properties of API is critical in selecting the solid state form which can be manufactured reliably and reproducibly. These properties can also have major impact on formulation processing and drug product properties. This session aims to examine the role of crystal structures in designing and selecting solid state form to obtain optimum drug product.  Topics may include design & realization of solid forms & their properties, solid form selection and risk assessment, structure property relationships e.g. hydration/dehydration, physical & chemical stability, compressibility & tabletability, role of solid state form in selection of formulation platform
 

 

4.2.2: The Future of Light Sources
2:00 - 5:00pm Tuesday, 11th July, 2023
Tiffany Kinnibrugh
 
Technological advancements in automation, new protocols and equipment for mail-in and remote access, and brighter sources are enabling new research areas and opportunities for diversity and inclusion.  Coupling these advances with machine learning (ML) and artificial intelligence (AI) is impacting both the materials and MX science. This session will provide an overview of the impact that these advances are having on the field of structural sciences now and in the future.  
 
 
4.2.3: Computational techniques for SAS
2:00 - 5:00pm Tuesday, 11th July, 2023
Thomas Weiss, Steve Meisburger
 
Small-Angle Scattering (SAS) has emerged as a powerful technique for integrating high resolution structural information to visualize complex molecular behaviors in solution. The success of artificial intelligence (AI) and machine learning (ML) for structure prediction has made SAS more important than ever: there is a growing need to provide solution context and validation for predicted structures in a robust and high-throughput fashion. This session highlights new experimental and computational approaches for SAS to meet the challenges and opportunities created by AI & ML, as well as scientific applications of SAS enabled by new computational methods.
 
 
4.2.4: Electron Tomography
2:00 - 5:00pm Tuesday, 11th July, 2023
Lindsey Backman, Devrim Acehan
 
Typically, when scientists think of structural biology, their minds turn to high-resolution macromolecular structures obtained through methods such as X-ray crystallography and electron microscopy. Although resulting in lower resolution data, electron tomography (ET) provides researchers with the ability to obtain structural and spatial information for macromolecules, within the context of cellular environments. This session will highlight specimen preparation, data collection, data processing, and analysis developments that are enabling researchers to push the current limits for ET. In addition, you will hear stories about new applications for how ET is combined with light microscopy, structural, and biochemical methods to gain insights into how various macromolecules function within cells.
 
4.2.5: Microcrystal Electron Diffraction of Proteins (MicroED)
2:00 - 5:00pm Tuesday, 11th July, 2023
Sarah Bowman, Brent Nannenga
 
Taking advantage of vanishingly small crystals and electron microscopy instrumentation in diffraction mode, microcrystal electron diffraction (MicroED) is a rapidly growing method for structure determination of biological macromolecules. This session will focus on 1) new macromolecular structures determined using MicroED and 2) methodological advances in MicroED techniques.
   
 
4.2.6: General Interest
2:00 - 5:00pm Tuesday, 11th July, 2023
Lisa Katorcha
 
General Interest sessions are the forum for topics of broad interest to the structural science or for presentations that do not fit the specific theme of other sessions. All presentations are selected from submitted abstracts. 
 


All Members Business Meeting
5:00 - 6:00pm Tuesday, 11th July, 2023


Closing Banquet
Tuesday, 11th July, 2023
6:30pm - Cocktail Hour
7:30pm - Doors Open