2017 Scientific Program Schedule

  

Program Book

 

FRIDAY, MAY 26

 

8:30-5:00pm

 


WORKSHOPS:

ROOM

SIGs

ORGANIZERS

CONTACT

 

WK.01

CCDC - Communication and Innovation

Strand 12

NMP

Pete Wood

Suzanna Ward

Andrew Maloney

[email protected]

 

WK.02

CryAlis and OLEX2: From Raw Data to Publication

Celestin A

SM MOL

Carla Slebodnick

Eric Reinheimer

Charlotte Stern

[email protected]

[email protected]

[email protected]

 

WK.03

Introduction to PHENIX For Beginning and Advanced Crystallographers

Celestin B 

 

Paul Adams

Billy Poon

Pavel Afonine

[email protected]

 

WK.04

Research Data Management

Celestin C

 

John Helliwell

Brian McMahon

Tom Terwilliger

[email protected]

[email protected]

[email protected]

5:15-7:15 pm

WK.04-II

Research Data Management (sub-session)

Celestin C

 

Herbert Bernstein

Robert Sweet

[email protected]

[email protected]

5:30-6:30pm

First Time Attendee and Student Meeting Orientation

Strand 12

YS

Vicky Doan-Nguyen

[email protected]

6:30-7:30pm

Opening Ceremony with plenary lecture by 2016 Nobel Laureate in Chemistry, Sir James Fraser Stoddart

"How Crystallography Helped to Create the Mechanical Bond in Chemistry"

Celestin A & B

 

 

 

7:30pm

Opening Reception & Exhibit Show

 

Storyville Hall

 

 

 

SATURDAY, MAY 27

7:45-8:45am

P1 Poster Preview Session

 

Celestin A

 

Daniel Mast

Bill Duax

[email protected]

[email protected]

9AM -noon

T1

Transactions I: Going Beyond PX with Cryo Electron Microscopy, Tomography, and Diffraction

      

Celestin D

 

Stephen Burley Michael Rossmann

[email protected]

 

1.1.1

Hybrid Methods - BioSAXS

Celestin A

SAS

BIOMAC

Greg Hura

Michael Hammel

[email protected]

[email protected]

 

1.1.2

Disorder, Imhomogeneity, and Local Structure in Complex Materials

Celestin B

NMP

YS

Milinda Abeykoon

Martin Donakowski

[email protected]

[email protected]

 

1.1.3

Utilization of Small Molecule Crystallography in Pharmaceutical Development

Celestin C

IND

SM MOL

Andrew Brunskill

Milan Gembicky

 

[email protected]

[email protected]

 

1.1.4

Engaging Undergraduates with Crystallographic Research

   

Celestin E

GIG

CEC

SM MOL

Joe Tanski

Rachel Powers

[email protected] [email protected]

12:00 PM

LUNCH BREAK

Industrial SIG Meeting

Canadian Division Meeting

 

 

 

 

 

Undergraduate Research Symposium

 

YS

Krystle McLaughlin

Brad Conrad

[email protected]

[email protected]

1:30-5:00pm

T2

Transactions II: Going Beyond PX with Cryo Electron Microscopy, Tomography, and Diffraction

    

 

Celestin D

 

Stephen Burley

[email protected]

 

1.2.1

Nucleic Acids and Friends

    

   

Celestin A

BIOMAC

YS

Eric Montemayor

Aaron Robart

[email protected]

[email protected]

 

1.2.2

Diffuse Scattering in Complex Oxides

Celestin B

NMP

Katharine Page Ben Frandsen

[email protected]

[email protected]

 

1.2.3

Advances in Room Temperature Data Collection: Revealing Dynamics and Function

Celestin C

LS

BIOMAC

Gerd Rosenbaum

Rob Thorne

[email protected]

[email protected]

 

1.2.4

Important Science from Small Molecules

  

Celestin E

SM MOL

YS

Alberto Albinati

Korey Carter

[email protected]

[email protected]

5:00pm

Light Source SIG Meeting

General Interest Meeting

 

 

 

 

5:30-7:30pm

POSTER SESSION I

Storyville Hall

 

Bruce Noll

[email protected]

6:30-8 p

Career Development


Celestin D

YS

IND

Martin Donakowski

Richard Staples

[email protected]

[email protected]

8:00pm

Rigaku Reception, Little Gem Saloon. Ticket required; pick up at Rigaku exhibit booth

 

 

 

 

 

SUNDAY, MAY 28

8:00-8:45am

P2

Patterson Award - Z. Dauter

 

Celestin D

 

 

 

 9AM - noon

2.1.1

Learn Macromolecular Crystallography; Best Practices with Diffraction Images from a Known X-ray Structure


     

Celestin E

BIOMAC

LS

GIG

Stephen Burley

Wladek Minor

[email protected]

[email protected]

 

2.1.2

Joint Methods for High Rate Data Processing: XFEL and Synchrotron

Celestin D

LS

GIG

CAN DIV

Nicholas Sauter

Herbert Bernstein

[email protected]

[email protected]

 

2.1.3

Porous Materials

Celestin B

NMP

IND

Paul Forster

Andrey Yakovenko

[email protected]

[email protected]

 

2.1.4

NMR Crystallography

 

Celestin C

SM MOL

GIG

CAN DIV

NMP

Manish Mehta

Tomislav Friscic

[email protected]

[email protected]

 

2.1.5

Cool Structures

Celestin A

SM MOL

Richard Staples

Jeff Bertke

[email protected]

[email protected]

12:00pm

LUNCH BREAK

Young Scientist SIG Meeting

Neutron, Materials, Powder Joint SIG Meeting

 

 

 

 

1:30-5:00pm

2.2.1

Enzymes of Post-Translational Modifications

Celestin C

BIOMAC

YS

CAN DIV

Bernhard Lechtenberg

Carrie Wilmot

[email protected]

[email protected]

 

2.2.2

Home-Built Software

Celestin A

SERVICE

SM MOL

CAN DIV

Larry Falvello

Victor Young

[email protected]

[email protected]

 

2.2.3

General Interest I

Celestin D

GIG

YS

Carla Slebodnick

Madushani Dharmarwardana

[email protected]

[email protected]

 

2.2.4

Integrative Approaches to Structural Biology (NMR, cryoEM, SAS)

Celestin E

SAS

Kushol Gupta

Michal Hammel

[email protected]

[email protected]

 

2.2.5

Electron Diffraction of Solid State Materials

Celestin B

NMP

Jim Ciston

Olaf Borkiewicz

[email protected]

[email protected]

5:00pm

BioMac SIG Meeting

 

 

 

 

5:30-7:30pm

POSTER SESSION II

Storyville Hall

 

Bruce Noll

[email protected]

6:30-8:00pm

2.3.1 Diversity and Inclusion

Celestin D

YS

Oluwatowin Asojo

Krystle J. McLaughlin

[email protected]

[email protected]

8:00pm

Networking Mixer

Gordon Biersch Restaurant,

200 Poydras St.

YS

Vicky Doan-Nguyen

[email protected]

 

MONDAY, MAY 29

8:00am

P3

Rognlie Award- Helen Berman

Celestin D

 

 

 

9AM -noon

 

 

 

 

 

 

3.1.1

Materials for Sustainable Future

Celestin A

NMP

YS

Kamila Wiaderek

Vicky Doan-Nguyen

[email protected]

[email protected]

 

3.1.2

Mineralogical Crystallography

Celestin D

SM MOL

NMP

SERVIC

Aaron Celestian

Nichole Valdez

[email protected]

[email protected]

 

3.1.3

Using Standard Tools & Methods in Non-standard Ways

Celestin B

SERVIC

SM MOL

Andrey Yakovenko

Milan Gembicky

[email protected]

[email protected]

 

3.1.4

Apply Macromolecular Crystallography Best Practices to your Challenging Diffraction Data

     


Celestin E

BIOMAC

GIG

Wladek Minor

Stephen Burley

[email protected]

[email protected]

 

3.1.5

Advanced Surface and Interface Scattering and Applications

Celestin C

SAS

Jiang Zhang

Alex Hexemer

Ê[email protected]

[email protected]

12:00pm

LUNCH BREAK

Service & Small Molecule Joint SIG Meeting

Small Angle SIG Meeting

 

 

 

 

1:30-5 pm

3.2.1

XFEL Applications to Biological Systems

Celestin C

LS

BIOMAC

YS

George Phillips

Alke Meents

Aina Cohen

[email protected]

[email protected]

[email protected]

 

3.2.2

Complementary Methods

 

Celestin E

NMP

SAS

Craig Bridges

Avni Bhatt

[email protected]

[email protected]

 

3.2.3

Crystal Structure and Property Prediction

Celestin A

IND

SM MOL

Peter Wood

Mariusz Krawiec

[email protected]

[email protected]

 

3.2.4

Hot Structures

Celestin D

BIOMAC

CAN DIV

LS YS

Betsy Goldsmith

Sangita Sinha

[email protected]

[email protected]

 

3.2.5

Crystal Growth

Celestin B

SM MOL

SERVIC

GIG

Kenneth Harris

[email protected]

5:00pm

All Members Business Meeting

Celestin D

 

 

 

5:30-7:30p

POSTER SESSION III

Storyville Hall

 

Bruce Noll

[email protected]

6:30-8 pm

3.3.1 How do I Get My Data? (Beamlines and Their Capabilities)

Pamplet

 

Celestin E

NMP

LS

YS

Ashfia Huq

Tiffany Kinnibrugh

[email protected]

[email protected]

6:30-8:30pm

3.3.2  Would You Publish This?


Celestin A

SERVICE

SM MOL

Carla Slebodnick

Danielle Gray

[email protected]

[email protected]

 

TUESDAY, MAY 30

8:00-08:45am

P4  Etter Early Career Award - Christine Durham

Celestin D

 

 

 

9AM -noon

4.1.1

Etter

Celestin D

SAS

Roberto Dos Reis

Margarita Tararina

[email protected] 

[email protected] 

 

4.1.2

Standard Practices in Crystallography III: Communicating Crystallographic Results

Celestin E

SERVICE

SM MOL

GIG

Peter Mueller

[email protected]

 

4.1.3

Conformational Dynamics of Ligand Binding

Celestin A

BIOMAC

CAN DIV

Michael James

Barry Finzel

[email protected]

[email protected]

 

4.1.4

In situ and Operando Measurements

Celestin B

NMP

LS

SM MOL

Sanjit Ghose

Wenqian Xu

[email protected]

[email protected]

 

4.1.5

Enabling New Science with Light Sources and Hybrid Methods. Metalloproteins

   

 

Celestin C

LS

BIOMAC

Armin Wagner

Nozomi Ando

[email protected]

[email protected]

12:00pm

LUNCH BREAK

 

 

 

 

1:30-5:00pm

4.2.1

Communicating Science to the Public

Celestin E

CEC

YS

Katrina Forest

Jim Fettinger

[email protected]

[email protected]

 

4.2.2

General interest II

Celestin D

GIG

YS

Allen Oliver

Anastasiya Vinokur

[email protected]

[email protected]

 

4.2.3

Structural Biology of Infectious Diseases

Celestin A

BIOMAC

CAN DIV

YS

George Lountos

Oluwatoyin Asojo

[email protected]

[email protected]

 

4.2.4

Frontiers in SAS

Celestin C

SAS

Jan Ilavsky

Thomas Weiss

[email protected]

[email protected]

 

4.2.5

Advances in Structure Solution from Powder Data

Celestin B

NMP

James Kaduk

Saul Lapidus

[email protected]

[email protected]

 6:30pm

ANNUAL AWARDS BANQUET

Wood Award Lecture - James O'Brien

After dinner entertainment by Dr. Jazz and the New Orleans Sounds

 

Celestin H

 

 



 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

FRIDAY, MAY 26

 

WORKSHOPS:

WK.01

CCDC - Communication and Innovation

The Cambridge Structural Database (CSD) is the world's repository for all small molecule organic and metal-organic crystal structures. As such, this chemically diverse database of more than 850,000 structures is a highly valuable resource for structural chemistry research and education. The Cambridge Crystallographic Data Center (CCDC) not only distributes the CSD but also provides a comprehensive set of software tools that enable the valuable structural data to be searched, analyzed, visualized and explored. This workshop is split into two sessions and participants can choose to register for one or both.

The first part of the workshop (Session A: Communication) will highlight how free services available through CSD-Community can exploit the knowledge contained in the CSD to aid both education and research. Topics covered will include new CSD Deposition tools including validation and integrity checks, sharing and accessing structures, educational resources and tutorials, as well as the production of high impact graphics and movies.

The second part of the workshop (Session B: Innovation) will take attendees through intermediate and advanced research applications of the CSD Python API - a recently launched platform providing programmatic access to the complete range of CSD data and functionality. If you have tried a few Python scripts, but would like some help putting together bespoke research analyses or would like to see more of the API's possibilities, then this session is for you.

Organizers:   Pete Wood ([email protected]), Suzanna Ward, Andrew Maloney

 

WK.02

CryAlis and OLEX2: From Raw Data to Publication

This workshop will cover the complete small molecule crystallography workflow—from processing the raw images through uploading the final CIF to checkCIF. The workshop format will include brief background lectures followed by hands-on practical sessions. The target audience is both beginners and advanced users. The morning sessions will focus on the theoretical and practical aspects of data processing using the freely available CrysAlisPro software. Specific topics will include data processing of single and twinned crystals from various vendors, absorption corrections and scaling, and publication. All these topics are important to ensuring good structures are published and archived.

The afternoon session will focus on using the Olex2 graphics program for structure solution, refinement, and preparing structures for publication. Two datasets will be drawn from the morning session and will include routine sample and a complex samples that highlights the powerful disorder modeling features in Olex2. highlights the powerful disorder modeling features in Olex2.

Organizers:   Carla Slebodnick ([email protected]), Eric Reinheimer ([email protected]) Charlotte Stern ([email protected])

 

WK.03

Introduction to PHENIX for Beginning and Advanced Crystallographers

The purpose of the workshop is to train both beginning and advanced crystallographers in the use of the PHENIX software for macromolecular structure determination. The workshop will benefit the crystallographic community by making the use of this software accessible to a broader group of crystallographers, by teaching crystallographers when and how to use the software properly, and by teaching crystallographers how to get the most out of the software. The workshop will have two components. The morning session will introduce the PHENIX system and the core algorithms that it uses. The afternoon session will be a handson tutorial for beginning and intermediate users concurrent with individual tutorials for advanced users. The morning session will begin with an overview of PHENIX that introduces what the PHENIX software can do, how it is organized, and how it is used. Then the core automation in PHENIX will be presented along with the key algorithms used in structure solution by MIR/MAD/SAD, molecular replacement, density modification and automated model-building. Next the algorithms for structure refinement will be described with emphasis on the core concepts. Then the extensive validation available during and after structure determination with PHENIX will be described. Finally the attendees will learn how to use the GUI to carry out all the methods used in PHENIX. During the morning break the attendees that do not already have the software will install PHENIX on their computers. This process takes about 5 minutes with Linux, Mac OSX, and Windows operating systems. In the afternoon there will be three group tutorials. The first will focus on data analysis (twinning, space groups, structure factor statistics) and structure solution (finding an anomalous substructure in a MAD or SAD dataset). The second tutorial will focus on molecular replacement, model-building and ligand fitting. The third will cover refinement and validation. Concurrent with the tutorials, advanced users will have individual tutorials on their own data.

Organizers:   Paul Adams ([email protected]), Billy Poon, Pavel Afonine

 

WK.04

Research Data Management

The crystallographic community prides itself on its archiving of processed diffraction data and associated derived atomic coordinates. The natural extension is to extend this to primary i.e. raw diffraction data. The proposed workshop at ACA New Orleans 2017 would be the third of the IUCr's Diffraction Data Deposition Working Group (DDDWG), the first being at ECM27 in Bergen and the second being at ECM29 in Rovinj, focussed largely on the issues of securing raw diffraction data preservation wherever practical. So, along with the IUCr DDDWG open meetings the full calendar sequence is IUCr Madrid 2011, ACABoston 2012, ECM Bergen 2012, ECM Warwick 2013 (this particular Workshop led by IUCr's COMCIFS), IUCr Montreal 2014 and ECM Rovinj 2015.

Organizers:   John Helliwell ([email protected]), Brian McMahon ([email protected]), Tom Terwilliger ([email protected])

 

WK.04

Research Data Management (sub-session)

For Synchrotron- and XFEL-based MX, high source brightness and the new generation of pixel array detectors raise big data, high performance computing and high performance networking issues in research data management for high data-rate MX.  Therefore there will be an optional early evening sub-session of the Research Data Management workshop from 5:15 pm to 7:15 pm before the reception to discuss the high-data-rate/high-performance-computing issues of research data management for MX that will include discussion of appropriate hardware choices and programming techniques that are useful in this context.  All registrants for the Research Data Management workshop are welcome to attend this workshop sub-session.

Organizers:   Herbert Bernstein ([email protected]), Robert Sweet ([email protected])

 

First Time Attendee and Student Meeting Orientation

Are you a young scientist? Is this your first time at the ACA? Join us at this informal session geared towards orienting young scientists and first time attendees to the structure of the meeting and how to make the most of their experience at the ACA New Orleans 2017!

Organizer:   Vicky Doan-Nguyen ([email protected])

 

Opening Reception

Meet and greet your fellow scientists. Mix and mingle with our exhibitors. FREE with your meeting registration.

 

 

SATURDAY, MAY 27


Poster Preview

This session will be fully populated by abstracts scheduled for posters at the meeting. Authors will present their poster during the regular poster schedule but will additionally present a 5-minute talk on their work. Abstracts from all disciplines of crystallography will be considered. Each presentation is five minutes in duration, with powerpoint slides, and NO questions. The poster is NOT in the room. Indicate your willingness to participate on the abstract submission form.

Organizers:  Daniel Mast ([email protected]), Bill Duax ([email protected])

  

T1

Transactions I: Going Beyond PX with Cryo Electron Microscopy, Tomography, and Diffraction

Meeting participants working in protein crystallography and practitioners of cryo electron microscopy, tomography, and diffraction will have the opportunity to learn first-hand from internationally recognized experts contributing to the "Resolution Revolution". Recent advances in direct electron detection, automated cryogenic sample handling, phase plate technologies, and correlative cryo fluorescent light/electron microscopy hold considerable promise for protein crystallographers intent on studying larger, more complex, and often heterogeneous (conformational and compositional) assemblies of biological macromolecules that resist crystallization. At the close of the symposium, Invited Speakers will be asked to contribute to a round table discussion of the important roles that current and would-be cryo-EM/ET/ED practitioners can play in the future of the American Crystallographic Association.

Organizers:  Stephen Burley ([email protected]), Michael Rossmann

 

1.1.1

Hybrid Methods - BioSAXS

BioSAS will cover applications of small angle scattering (SAS) to structural biology. We will focus primarily on solution scattering where SAS has been applied to many macromolecular targets. Relative to light scattering techniques, SAS allows the probing of high resolution features. Movements as small as 5Å can be detected. Moreover as it is a solution technique, SAS provides insights into dynamics that are part of function. The session will provide examples of application and introduce new analysis tools that push the boundaries of what is currently done with SAS.

 BioSAS is an ultimate compliment to other techniques such as macromolecular crystallography (MX), electron microscopy (EM) and nuclear magnetic resonance (NMR). For each of these techniques most time is spent identifying an ideal construct. X-ray scattering (SAXS) can be performed in high throughput providing informing on the most stable construct for other techniques. Furthermore once a structure is solved to atomic resolution, the data on other constructs that were unsuccessful can be analyzed; providing insights into the structure of missing pieces in the high resolution result. The session will highlight how to use SAXS for this purpose.

 Specialized forms of SAS include neutron scattering (SANS), size exclusion coupled SAXS (SEC-SAXS) and time resolved SAXS (TR-SAXS). All three forms are increasingly accessible. Our BioSAS session will host speakers with applications that highlight the advantages of these techniques and have developed new tools for the extraction of structural information. Since SAS can be applied to any purified macromolecular assembly, the starting point for crystallography, we hope to see many of you here.

Organizers:   Greg Hura ([email protected]),  Michael Hammel ([email protected])

 

1.1.2

Disorder, Imhomogeneity, and Local Structure in Complex Materials

With increasingly precise diffraction measurements and techniques crystallographers have contributed to studies of materials that do not have perfect periodicity or crystallinity. The examination of total scattering X-ray absorption and over various length scales has allowed strong advances in disparate fields. As many functional solids are not perfectly crystalline including battery and fuel cell components catalysts nanoparticles and biological materials, there is a great need to advance understanding of complex materials. This session will present studies on such materials and the diffraction methods that allow probing of the atomic-to-macroscale structure.

Organizers:   Milinda Abeykoon ([email protected]), Martin Donakowski ([email protected])

 

1.1.3

Utilization of Small Molecule Crystallography in Pharmaceutical Development

This session will focus on the utilization of small molecule crystal structure information in pharmaceutical development. While structure confirmation is a critical use of crystallography, this session will focus on broader applications of the structural information gained. Areas of emphasis will include: crystal form selection and understanding for both the final API and synthetic intermediates, analysis of degradants and degradation mechanisms, phase behavior under processing conditions and reaction and catalytic mechanistic understanding. Solving problems with crystallography in conjunction with complementary analytical techniques is of particular interest.

Organizers:   Andrew Brunskill ([email protected]), Milan Gembicky ([email protected] )

 

1.1.4

Engaging Undergraduates with Crystallographic Research

This session is focused on how to effectively engage undergraduate students in investigations that involve protein or small-molecule crystallography. Specific topics may include student training and mentoring in research that involves crystallography, the integration of crystallographic research into the teaching curriculum, 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.

Organizers:   Joe Tanski ([email protected]), Rachel Powers ([email protected])

 

LUNCH BREAK

Industrial SIG Meeting

Canadian Division Meeting

 

Undergraduate Research Symposium

The Society of Physics Students (SPS) and the ACA invites all undergraduates graduate students and their mentors to a reception highlighting undergraduate research. This symposium showcases all of the research conducted by undergraduate students and provides an excellent student networking opportunity. Refreshments will be provided and the Director of the Society of Physics Students Dr. Brad R. Conrad will give an interactive talk on career pathways and resources for undergraduate students.

Organizers:  Krystle McLaughlin ([email protected]) , Brad Conrad ([email protected])

 

 

Transactions II: Going Beyond PX with Cryo Electron Microscopy, Tomography, and Diffraction

 

1.2.1

Nucleic Acids and Friends

This session will feature recent advances in understanding the structure function and biogenesis of nucleic acids. Preference for oral presentations will be given to large assemblies (particularly those containing both protein and nucleic acid) that provide insights into how structure drives and regulates transcription translation or genome editing.

Organizers:  Eric Montemayor ([email protected]), Aaron Robart ([email protected])

 

1.2.2

Diffuse Scattering in Complex Oxides

Diffuse scattering dates back to nearly the beginning of X-ray crystallography.  Arising from two-body correlations it contains unique information about local (short-range) ordering in materials often crucial in relating structure to function. Nowhere is diffuse scattering and the methods incorporating it more prevalent than in the examination of complex oxide systems; for example, vacancies in high temperature ceramics enable both their superionic conductivity and phase stability nanometer-sized polar domains or nanoregions in relaxor ferroelectrics point to enhanced dielectric and piezoelectric properties and vacancy/disorder arrays and other subtle local correlations are linked to the mechanisms of high-Tc superconductivity. Diffuse scattering is further critical in understanding guest-host interactions quasi-crystal ordering local spin correlations and other disordered materials phenomena. At the same time large volumes of low-noise data can now be collected at synchrotron light sources and spallation neutron sources allowing ever more detailed and quantitative analyses to be undertaken.This session will focus on the application of single-crystal diffuse scattering (SCDS) and powder-based pair distribution function (PDF) studies to uncovering intricate structure-property relationships in complex oxides. It will also highlight future directions in instrumentation and data collection data modelling using Monte Carlo and ab initio techniques as well as emerging capabilities such as automated refinement of disorder models three-dimensional pair distribution function studies (3D-PDF) and dynamic and magnetic total scattering studies.

Organizers:  Katherine Page ([email protected]) and Ben Frandsen ([email protected])

 

1.2.3

Advances In Room Temperature Data Collection: Revealing Dynamics and Function

Though most crystallographic data are collected at 100 K in order to reduce radiation damage and being able to collect data at high resolution from one or a few samples or from very small crystals, studying the dynamics and function as well as in-situ or in-cellulo crystallography requires data collection at near-room temperature. Studies with very fast data collection, enabled by the latest models of pixel array detector, have indicated that it is possible to outrun radiation damage to a certain extent. Advanced sample delivery methods gleaned from developments at FELs have also pushed the radiation damage barrier. Studies at temperatures down to 220 K have shown that those temperatures still enable to reveal function while slowing down the progression of radiation damage.

We invite contribution which report progress in the areas addressed above. We emphasize advances achieved at storage ring sources. At FELs, room temperature data collection is almost standard and, thus, not the focus of this session except contributions comparing advances of room temperature data collection at storage rings with results obtained at FELs.

Organizers:  Gerd Rosenbaum ([email protected]), Rob Thorne ([email protected])

 

 

1.2.4

Important Science From Small Molecules

This latest installment in the important science from Small-Molecule Structures series will be a half-day session that brings to the foreground the science that is enabled by small-molecule structure analysis. Presentations are welcome on any aspect of molecular structure or structural chemistry whether the results are primarily derived from diffraction analysis -- single crystal, powder X-ray, or other radiations -- or from other techniques. We also welcome presentations on advances in technique or new applications of existing methodology that have breached scientific impasses.

Organizers:   Alberto Albinati ([email protected]), Korey Carter ([email protected])

Confirmed Speakers:  M.B. Hall, J.P Donahue and C. Murillo (Texas A&M), N.N. Gerasimchuk (Missouri State Univ.)

 

Light Source SIG Meeting

General Interest Meeting

 

POSTER SESSION I

Poster Chair:  Bruce Noll ([email protected])

 

Career Development

This session will feature resume/CV critiques (by pre-schedule only on the meeting registration form) for scientists beginning their careers. The session will begin with a short primer on perfecting one's professional presentation. Effective advertising of one's skills and techniques to a tailored audiences is a necessary skill but one that is frequently not discussed within academia or crystallographic work. This professional development session will bring together experts of varied career experiences 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. No abstracts will be accepted for this session. Brad Conrad of the American Institute of Physics (AIP) will speak on presentation of one's ideas to varied audiences (particularly in Career / job application) 

Organizers:   Martin Donakowski ([email protected]), Richard Staples ([email protected])

 

 

SUNDAY, MAY 28

 

P2

Patterson Award - Zbigniew Dauter

 

2.1.1

Learn Macromolecular Crystallography Best Practices with Diffraction Images from a Known X-ray Structure

Organizers:   Stephen Burley ([email protected]), Wladek Minor ([email protected])

 

2.1.2

Joint Methods for High Rate Data Processing: XFEL And Synchrotron

Advances in light sources, detectors, beamline design, sample preparation and crystal delivery enable the generation of diffraction data at unprecedented speeds, with the newest pixel array detectors collecting hundreds of frames per second, and giving Terabyte data sets. At the same time, the techniques of serial crystallography, popularized by the femtosecond X-ray pulses found at free-electron lasers, are now being transferred to conventional synchrotron beamlines with notable success, greatly increasing the range of samples available for study. This session will focus on the data-processing challenges arising from serial crystallography.  How will high-rate data be acquired, moved, and stored, and what data analysis pipelines will be needed in order to provide timely scientific feedback to the beamline user? Furthermore what special treatment is required to merge diffraction data from ensembles of crystals, considering particular problems such as non-isomorphism and the issue of still-shot versus rotation data collection?

Organizers:   Nicholas Sauter ([email protected]) ,Herbert Bernstein ([email protected])

 

2.1.3

Porous Materials

The relatively recent discovery of metal-organic frameworks has reignited interest in using nanoporous materials for a host of contemporary applications including storage and separations, catalysis and chemical sensing. A number of new materials have been identified and improved characterization and modelling techniques have enabled structure-property relationships to be rationalized more rigorously than previously conceivable. In addition, rapid advances have enabled a deeper fundamental understanding of established categories of porous materials such as zeolites and unlocked new categories of porous materials such as covalent organic frameworks. This session will explore the role of how a detailed atomic understanding of structure facilitates advances in this field.

Organizers:   Paul Forster ([email protected]), Andrey Yakovenko ([email protected])

 

2.1.4

NMR Crystallography

This session will concentrate on a new, growing field that seeks to interrogate the crystalline state of matter using magnetic resonance and related methods. Talks in the session will focus on the use of nuclear and electronic spin degrees of freedom to explore crystal growth, de novo structure determination, structural disorder, macromolecular assemblies, and small molecules. Where possible, the synergy between diffraction-based methods and magnetic resonance will be emphasized.

Organizers:   Manish Mehta ([email protected])

 

2.1.5

Cool Structures

This 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.

Organizers:   Richard Staples ([email protected], Jeff Bertke ([email protected])

 

LUNCH BREAK

Young Scientist SIG Meeting

Neutron, Materials, Powder Joint SIG Meeting

 

2.2.1

Enzymes of Post-Translational Modifications

Post-translational modification of proteins is widespread throughout biology serving a whole host of functions including alteration of protein activity interactions and subcellular location. Modifications include reversible addition of small chemical groups (e.g. phosphorylation methylation and acetylation), sugars (glycosylation), lipids (e.g. prenylation), and even small proteins (e.g. ubiquitination and SUMOylation). Additionally, irreversible post-translational modifications can generate enzyme cofactors within active sites such as the 2, 4, 5-trihydroxyphenylalanine quinone of copper amine oxidases. Genetically encoded peptides are transformed into natural products with antibiotic and therapeutic properties such as cyanobactins and microcins. This session will highlight structural data that not only informs on the mechanisms of formation and removal of these diverse modifications but also the role of structural features in precisely controlling placement of these modifications.

Organizers:   Bernhard Lechtenberg ([email protected]) Carrie Wilmot ([email protected])

 

2.2.2

Home-Built Software

Home-built software, once a mainstay of the crystallographer, and used for filling in the functional gaps that existed in times past between the few tightly focused programs available for structure solution and structure refinement lost some of its importance when the appearance of complete crystallographic packages provided full crystallographic workflow in largely outsourced software. There is still a niche for home software in laboratory and workflow organization; but in addition the advent of low-learning-curve programming (e.g. using Python) and the possibility of adjoining a user's own routines to larger programs through plug-ins or API-connected modules makes home-built software an attractive and efficient means of adding value to larger packages. This session will explore the past and present status of home-built software. Presentations on all aspects of the subject are welcome.

Organizers:   Larry Falvello ([email protected], Victor Young ([email protected])

 

2.2.3

General Interest I

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.

Organizers:   Carla Slebodnick ([email protected]), Madushani Dharmarwardana ( [email protected])

 

2.2.4

Integrative Approaches to Structural Biology (NMR, cryoEM,SAS)

 Cutting-edge insights into structural biology requires comprehensive approaches to the determination of structure and dynamics of macromolecular assemblies. Small angle X-ray and Neutron Scattering (SAXS/SANS) provides information that is highly complementary to other well-established structural approaches including NMR, Cryo-EM, and X-ray crystallography. This session invites speakers who will showcase problems that employ multifaceted approaches to determining complex macromolecular structures and function.

Organizers:   Kushol Gupta ([email protected]), Michal Hammel ([email protected])

Confirmed Speakers:  John Tainer (MD Anderson)

 

2.2.5

Electron Diffraction of Solid State Materials

Electron diffraction encompasses a wide variety of techniques to probe structural information about materials at the nanoscale. Due to the relatively strong electron-matter interaction exceptionally small volumes of materials and even surfaces are readily probed by these techniques. In recent years, diffraction-based techniques combined with scanning microscopies drawing on the full field of reciprocal space are rapidly growing in development and application. In addition to structural imaging, it has become possible to map materials properties such as strain electric/magnetic fields and octahedral rotations at nanoscale resolution or better through analysis of a full array of localized diffraction data. Retrieval of the electron phase through electron ptychography has enabled linear imaging of beam-sensitive materials. Coherent scattering has further elucidated medium range order in amorphous materials and nanostructures. Furthermore, the appearance of new pulsed sources is pushing electron diffraction into a new regime of time resolution in the femtosecond to nanosecond range while retaining the capability to focus the probe on regions of material interest. This symposium will focus on the application of these growing experimental techniques as well as on the successes challenges and needs for the management processing and visualization of large data streams resulting from these expanding capabilities.

Organizers:   Jim Ciston ([email protected]), Olaf Borkiewicz ([email protected])

Confirmed Speakers:  Jing Tao (Brookhaven National Lab), Hao Yang (Berkeley Lab), Laurence Marks (Northwestern Univ.), Jian-Min Zuo (Univ. of Illinois), Paul Voyles (Univ. of Wisconsin) 

 

BioMac SIG Meeting

 

POSTER SESSION II

 

2.3.1  Diversity and Inclusion

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 to 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. Those who submit abstracts to this session may still submit a second abstract to other sessions at no additional fee.

Organizers:   Oluwatowin Asojo ([email protected]), Krystle J. McLaughlin ([email protected])

 

Networking Mixer

Come join your fellow conference attendees and exhibitors at the Networking Mixer! This event is your opportunity to connect with other scientists in a fun relaxed atmosphere. Enjoy the delicious food and music of New Orleans at the mixer. This event is sponsored in part by Bruker and if FREE for registered students and postdocs but you must have ticket.

Organizers:   Vicky Doan-Nguyen ([email protected])

 

 

MONDAY, MAY 29

P3

Rognlie Award to Helen Berman

 

3.1.1

Materials for Sustainable Future

Continuously increasing demand for economically and environmentally sustainable energy resources has become one of the greatest challenges of 21st century facing society worldwide. With growing concerns over climate change and limited reserves of fossil fuels, a global scientific and engineering push focusing on materials research is needed to achieve a goal of sustainable future. Meeting these challenges implies innovative approaches for energy production and storage and requires a thorough understanding of the structure and function of new emerging materials on an unprecedented level of detail and depth. This session will provide a broad overview of neutron and X-ray scattering studies on materials that address key energy-related problems including new battery and solar technologies hydrogen storage carbon capture and others.

Organizers:   Kamila Wiaderek ([email protected]), Vicky Doan-Nguyen ( [email protected])

 

3.1.2

Mineralogical Crystallography

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

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

 

3.1.3

Using Standard Tools & Methods in Non-standard ways

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.

Organizers:   Andrey Yakovenko ([email protected]) Milan Gembicky ([email protected])

 

3.1.4

Apply Macromolecular Crystallography Best Practices to yours Challenging Diffraction Data

Organizers:   Stephen Burley ([email protected]), Wladek Minor ([email protected])

 

3.1.5

Advanced Surface and Interface Scattering and Applications

Surface and interfacial structure kinetics and dynamics play important roles in the materials functionalities. Grazing-incidence X-ray and neutron scattering based techniques such as GI-SAXS/SANS GI-WAXS reflectivity and etc have become an invaluable suite of tools for the characterization of surfaces and interfaces due to their unique surface sensitivity temporal resolution and compatibility with various in-situ sample environments. This session will highlight recent development in these techniques as well as their frontier applications with submission from all areas of physics chemistry materials science and biology encouraged.

Organizers:   Jiang Zhang ([email protected]), Alex Hexemer ([email protected])

 

LUNCH BREAK

 

Service & Small Molecule Joint SIG Meeting

 

3.2.1

XFEL Applications to Biological Systems

Serial Femtosecond X-ray crystallography (SFX) at X-ray Free Electron Lasers (XFELs) has changed the way crystallographic data can be collected. Instead of investigating one or a few large crystals, still images from hundreds to hundred of thousands of crystal are collected serially. By using the highly intense X-ray pulses from XFELs classical radiation dose limits can be largely overcome and different kinds of experiments are possible. With the recent improvements in sample delivery and data analysis SFX experiments have become more routine and several challenging structures of biological macromolecules have been recently revealed. In addition to determinations of ground and excited state structures from micro- and nano-crystals a big potential of SFX is studying kinetics of enzymes via structure. Dynamic events can be induced in different ways such as laser excitation microfluidic mixing temperature jumps, cleavage of caged compounds, and others. In this session some of the latest biochemical and biological results from challenging SFX projects will be presented.

Organizers:   George Phillips ([email protected]), Alke Meents ([email protected]), Aina Cohen ( [email protected])

 

3.2.2

Complementary Methods

As we strive to better understand complex materials structures and phenomena, it is often necessary to combine several methods to obtain a more complete scientific picture. Examples could include X-ray and neutron scattering, small and wide angle scattering, complementary spectroscopic (e.g. Raman) or local structural information (e.g. PDF or EXAFS), and more. This session aims to highlight and encourage the use of complementary methods in understanding the structure and properties of materials.

Organizers:   Craig Bridges ([email protected]), Avni Bhatt ([email protected])

 

3.2.3

Crystal Structure and Property Prediction

The prediction of full crystal structures from a simple 2D chemical diagram is particularly challenging but if it could be performed reliably and then used to predict material properties this would be ground-breaking for both academia and industry. Significant advances have been made in this field as evidenced by the positive results from the recent sixth blind test of organic crystal structure prediction (CSP) methods. This session will showcase the latest research in both crystal structure prediction and the subsequent prediction of properties from structures.

Organizers:   Peter Wood ([email protected]), Mariusz Krawiec ([email protected])

 

3.2.4

Hot Structures

This session will be comprised of talks describing exciting new results in structural biology. The majority of talks will be selected from submitted abstracts.

Organizers:   Betsy Goldsmith ([email protected]), Sangita Sinha ([email protected])

 

3.2.5

Crystal Growth

Crystal nucleation and growth processes are encountered in many different scientific fields and are crucially important in many aspects of chemical, materials, pharmaceutical and biological sciences. Progress to improve our fundamental understanding of crystallization processes has important practical implications, including the development of new ways to exert control over the polymorphic form of crystals produced in industrial applications. Deepening our fundamental physico-chemical understanding of crystallization relies significantly on the development and application of new experimental strategies, as well as computer simulation techniques, with particular current interest in the quest to be able to directly probe nucleation events. The session on Crystal Growth will encompass a wide range of aspects of crystallization sciences, including fundamentals of crystallization processes, development of experimental and computational techniques for exploring crystallization, and applications of crystallization in chemical, materials, pharmaceutical and biological sciences (including biomineralization). It is anticipated that the content of the session will appeal to scientists from both academic and industrial sectors, with particular emphasis on advancing the opportunity to exploit fundamental understanding of crystallization processes in practical applications.

Organizers:   Kenneth Harris ([email protected])

 

Member's Business Meeting.  All ACA members are invited!

 

POSTER SESSION III

 

3.3.1 How do I get my Data? (Beamlines and their Capabilities)

How and where can I get my data for experiments that cannot be carried out at my home institute. There are endless possibilities at neutron and synchrotron sources. This session focuses on the advantages and capabilities of different synchrotron and neutron beamlines (ALS APS CLS NIST NSLS ORNL and more). This session will provide an opportunity for the audience to learn about beamline capabilities and limitations, proposals process, access mechanism, sample requirements, industrial users, etc. The session will include a short representation of each user facility and conclude with a panel discussion. No abstracts will be accepted for this session.

Organizers:   Ashfia Huq ([email protected]), Tiffany Kinnibrugh ([email protected])

 

3.3.2  Would You Publish This?

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.

Organizers:   Carla Slebodnick ([email protected]), Danielle Gray ([email protected])

 

 

 

TUESDAY, MAY 30

 

P1

Etter Early Career Award to Christine Dunham, Assistant Professor of Biochemistry at Emory University and ACA member, is the recipient of the 2017 Margaret C. Etter Early Career Award, which recognizes "outstanding achievement and exceptional potential in crystallographic research demonstrated by a scientist at an early stage of their independent career."

 

4.1.1

Etter

Organizers:   Roberto Dos Reis ([email protected]), Margarita Tararina ([email protected])

 

4.1.2

Standard Practices in Crystallography III: Communicating Crystallographic Results

This half-day session is the third in a series of educational sessions organized by the Standing Committees Continuing Education and Data Standards and Computing and co-sponsored by the Scientific Interest Groups General Interest Service Crystallography and Small Molecules. Papers are invited pertaining to the practice (present and future) of communicating crystallographic results. Currently most routine structures are either published in chemistry biology or physics journals (if they are published at all) and discussion of crystallographic details is commonly reduced to a few lines in the supporting information. Another possibility to disseminate crystal structures to the scientific community is through databases. This session wants to start a discussion about how the crystallographic community wants to have their results communicated and how we can set and enforce minimum standards with respect to quality and ethics. This is an educational session and the One-Scientist-One-Abstract dogma does not apply. Therefore, speakers at the Communicating Crystallographic Results session may present an additional talk or poster at the 2017 ACA meeting.

Organizers:   Peter Mueller ([email protected])

 

4.1.3

Conformational Dynamics of Ligand Binding

An oral session assembled from contributed abstracts will highlight the structural results with macromolecule-ligand complexes that are paired with binding affinity (Kd Ki) or other thermodynamic data (ITC thermal shift) that help to facilitate the interpretation of structural dynamics in the ligand and/or any stabilizing and destabilizing changes in receptor conformation upon ligand binding. This session should be helpful for those interested in optimizing inhibitor binding.

Organizers:   Michael James ([email protected], Barry Finzel ([email protected])

 

4.1.4

In situ and Operando Measurements

Operando and in situ techniques are often used in nowadays research in energy storage catalysis, magnetic materials, novel material synthesis, solid state physics, and many other areas investigating structural dynamics and structure-property relations. Dynamic structural changes under controlled variation of one or multiple environmental parameters provide insight into the studied material properties. This session welcomes abstracts in any research field that involves using in situ or operando scattering or spectroscopic methods to probe material structures or reaction processes at the atomic level. Abstracts in novel in situ instrument design and applications are particularly welcome.

Organizers:   Sanjit Ghose ([email protected]), Wenqian Xu ([email protected])

 

4.1.5

Enabling New Science with Light Sources and Hybrid Methods. Metalloproteins

High-throughput macromolecular crystallography has led to a large increase in structures of proteins, nucleic acids, and their complexes. However, the resulting structures generally represent static snapshots. This session will highlight non-standard crystallographic studies enabled by recent technological advances at synchrotron light sources and a growing appreciation for hybrid methods such as solution X-ray scattering electron microscopy spectroscopy and modeling. Together, these approaches provide unprecedented insight into the function and dynamics of complex macromolecules.

Organizers:  Armin Wagner ([email protected]), Nozomi Ando ([email protected])

 

LUNCH BREAK

 

4.2.1

Communicating Science to the Public

As Ambassadors for Crystallography we must convey the utility and excitement of our scientific advances to friends, family, funding agencies, legislators, and the general public. This session will provide enabling advice for various ways to connect with the public audience and will include active participation. It will cover the motivation for becoming a skilled public communicator with various insights from (for example) science writers, science-in-fiction book authors, academics who combine art and science, videographers, and a primer on how social media could become a valuable part of your portfolio. We encourage your creative contributions to this session; it's a chance to go beyond the normal scientific presentation and share your diverse and important skill set with other ACA members.

Organizers:   Katrina Forest ([email protected]), Jim Fettinger ([email protected])

 

4.2.2

General interest II

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.

Organizers: Graciela Diaz Delgado ([email protected]), Vicky Doan-Nguyen ([email protected])

 

4.2.3

Structural Biology of Infectious Diseases

This session will feature talks focused on structural and functional studies related to infectious diseases. Structural data highlighting macromolecular structures, therapeutic development, structure-based drug design, vaccine design and vaccinology, and host-infectious agent interactions are of interest. Talks will be featured from invited speakers who are leaders in the field as well as selected abstracts from general submissions.

Organizers:  George Lountos ([email protected])

Oluwatoyin Asojo ([email protected])

 

4.2.4

Frontiers in SAS

Small-angle scattering techniques are undergoing rapid improvements of capabilities due to advancements in synchrotron, neutron, and tabletop SAS instrument technology as well as continuing sophistication of SAS-analysis and modeling software. This session will showcase the best and latest advancements in SAS science from biological and non-biological areas.

Organizers:   Thomas Weiss ([email protected]), Jan Ilavsky ([email protected])


4.2.5

Advances in Structure Solution from Powder Data

This session will highlight new developments in determination of crystal structures from powder data as well as the increasing complexity of said structures and refinements. The accuracy of structures determined from powder diffraction will also be considered.

Organizers:   James Kaduk ([email protected], Saul Lapidus ([email protected])

 

ANNUAL AWARDS BANQUET

Wood Award Lecture - James O'Brien