PROGRAM   download one page schedule

Saturday July 20

8:30am - 5:00pm

 

Workshops:

 

WK.01

Biological SAXS - Theory and Practice

 

WK.02

Introduction to the GSAS-II Crystallographic Analysis System

 

WK.03

Get the Most out of Cambridge Structural Database System

5:30pm - 6:30pm

 

YSSIG Orientation

7:30pm - 10:00pm

 

Opening Reception & Exhibit Show

 

 

 

ORGANZIERS

ORGANIZING SIGs

Sunday July 21

 

 

8:00am - 8:45am

AW.01

Bau Award Lecture  - Thomas Koetzle

 

 

 

9:00am - 12:00pm

TR.01

Transactions Symposium: Neutron & Synchrotron Sources: Role in Crystallography Session I - Small Angle Scattering

Richard Gillilan

Greg Hura

SAS

9:00am - 12:00pm

13.01

Structural Enzymology (I)

Gerald Audette

Rebecca Page

BioMac/Canadian

9:00am - 12:00pm

13.02

Nanomaterial Structure from Diffraction Data - I: Theory and Modeling

Thomas Proffen

Materials/Powder/Neutron

9:00am - 12:00pm

13.03

Improving Structural Models through Computational Tips & Tricks

Louise Dawe

Jason Mercer

Service/Canadian

9:00am - 12:00pm

11.01

Multi-crystal and Micro-crystal Data Collection

John Rose

Marian Szebenyi

Synchrotron

 

 

SIG Meetings:

SAS

Fiber Diffraction

Joint: Service/Small Molecule

 

 

 

 

Rigaku Lunch & Learn-Royal Hawaiian Hotel 12:00pm

 

 

1:30pm - 5:00pm

TR.02

Transactions Symposium: Neutron & Synchrotron Sources: Role in Crystallography Session II - Supramolecular Assemblies

Christine Dunham

Eric Montemayor

BioMac/Synchrotron

1:30pm - 5:00pm

03.01

General Interest (I)

Xiaoping Wang

GIG

1:30pm - 5:00pm

13.04

Nanomaterial Structure from Diffraction Data - II: Experimental Advances

Katharine Page

Materials/Powder/Neutron

1:30pm - 5:00pm

09.01

Dynamic & Flexible Structures in Biomolecules (I)

Michal Hammel

Yun-Xing Wang

SAS

1:30pm - 5:00pm

11.02

Femtosecond X-ray Pulses: Tools for Crystallography

Michael Bogan

Synchrotron

 

 

SIG Meetings:

BioMac

GIG

 

 

5:30 -7:30pm

 

Poster Session I

 

 

5:00pm - 6:30pm

12.01

Career Odyssey Panel

Katherine Hicks

Megan Sikowitz

YSSIG

8:00pm - 10:00pm

 

YSSIG Mixer

 

 

 

 

Monday July 22

 

 

Rigaku Fun Run

 

 

8:00am - 8:45am

AW.02

Fankuchen Award - Richard Dickerson.

Lecture by Alex McPherson

 

 

9:00am - 12:00pm

13.05

Structure Validation

Ed Collins

Andrew Torelli

BioMac/YSSIG

9:00am - 12:00pm

13.06

Cool Structures

Richard Staples

Yulia Servyugina

Small Molecule/Service/Canadian

9:00am - 12:00pm

13.07

Materials for a Sustainable Future

Olaf Borkiewicz

Peter Khalifah

Materials/Powder/Neutron

9:00am - 12:00pm

09.02

Nanostructured Thin Films - Frontiers of Grazing Incidence Scattering


Detlef Smilgies

Hiroshi Okuda

SAS

 

9:00am - 12:00pm

13.08

Building Protein and Small Molecule Research Capacity at an Undergraduate Institution

Roger Rowlett

Kraig Wheeler

Small Mol/BioMac/Industrial/CEC/GIG/Canadian

 

 

SIG Meetings:

YSSIG

Industrial

Canadian Div.

 

 

 

 

DECTRIS Lunchtime Seminar at Royal Hawaiian Hotel-Regency Room III

 

 

1:30pm - 5:00pm

01.01

Structural Enzymology (II) Nucleotide Metabolism Modification & Interactions

Zachary Wood

Hideki Aihara

BioMac

1:30pm - 5:00pm

13.09

Materials for a Sustainable Future & Structure/Function of Metal-Organic Frameworks

Olaf Borkiewicz

Peter Khalifah

 Xiaoping Wang

 

Materials/Powder/Neutron/Service/Small Mol.

1:30pm - 5:00pm

09.01

Dynamic & Flexible Structures in Biomolecules (II)

Michal Hammel

Yun-Xing Wang

SAS

1:30pm - 5:00pm

11.03

Femtosecond X-ray Pulses: Biological Applications

Eaton Lattman

Synchrotron

1:30pm - 5:00pm

10.01

Interplay of Crystallography, NMR and Theoretical Methods

Alberto Albinati

Larry Falvello

Small Molecule

 

 

SIG Meetings:

Synchrotron

Joint: Materials/Powder/Neutron

 

 

5:30pm - 7:30pm

 

Poster Session II

 

 

 

 

Bruker Mixer (invitation only)

 

 

 

 

Tuesday July 23

8:00am - 8:45am

AW.03

Etter Early Career Award Lecture - Eric Ortlund

 

 

 

9:00am - 12:00pm

TR.03

Transactions Symposium: Neutron & Synchrotron Sources: Role in Crystallography Session III - Emerging Characterization Facilities & Tools

Antonio dos Santos Jonathon Hanson

Materials/Powder/Neutron

9:00am - 12:00pm

12.02

Etter Early Career Award Symposium

Albert Reger

YSSIG

9:00am - 12:00pm

13.10

Reviewer Practices - Engaging New Crystallographic Reviewers

Peter Mueller

Service/Powder/YSSIG/GIG

9:00am - 12:00pm

09.03

Membrane Protein Scattering

Shuo Qian

SAS

9:00am - 12:00pm

13.11

Complementary Methods in Crystals & in Solution (I)

Michael Becker

Eddie Snell

BioMac/Synchrotron

 

 

Agilent Luncheon - Royal Hawaiian Hotel 12:00pm

 

 

1:30pm - 5:00pm

TR.04

Transactions Symposium: Neutron & Synchrotron Sources: Role in Crystallography Session IV - Chemical Crystallography

Christine Beavers

Simon Teat

Small Molecule/Synchrotron

1:30pm - 5:00pm

13.12

Structural Genomics for the Home Lab - Membrane Proteins

George Lountos

Ward Smith

BioMac /YSSIG

1:30pm - 5:00pm

13.14

Materials Discovery

F. Uribe-Romo

Daniel Shoemaker

Material/Powder/Neutron

1:30pm - 5:00pm

13.11

Complementary Methods in Crystals and in Solution (II)

Eric Ortlund

Brian Shilton

Synchrotron/BioMac

1:30pm - 5:00pm

13.15


Contemporary Crystal Engineering

Tomislav Friscic

Travis Holman

Powder/Small Mol.

5:30pm

 

ACA Member Business Meeting


 

5:30pm - 7:30pm

 

Poster Session III

 

 

7:30pm - 9:30pm

13.21

Enabling Partnerships for Broader Crystallographic Data Accessibility

Joe Reibenspies

John Rose

John Westbrook

 

 

 

Wednesday July 24

8:00am - 8:45am

AW.04

Trueblood Award Lecture - Thomas Terwilliger

 

 

 

9:00am - 12:00pm

01.02

Host Pathogen Interactions

Erica Saphire

Graeme Conn

BioMac

9:00am - 12:00pm

11.04

Specialized MX Experiments

Stephan Ginell

Gerold Rosenbaum

Synchrotron

9:00am - 12:00pm

13.15

Contemporary Crystal Engineering

Tomislav Friscic

Travis Holman

Powder/Small Mol.

9:00am - 12:00pm

03.01

General Interest (II)

Jeanette Krause

Allen Oliver

GIG

9:00am - 12:00pm

13.17

Microstructural Evolution (Mesoscale)/Geologic catalytic and Engineering

Ken Littrell

SAS/Materials/Powder/Neutron

 

 

 

 

 

1:30pm - 5:00pm

13.18

Nanodomains & Beyond

Craig Bridges

Antonio dos Santos

Materials/Powder/Neutron

1:30pm - 5:00pm

03.01

General Interest (III)

Jeanette Krause

Allen Oliver

GIG

1:30pm - 5:00pm

13.19

CANCELLED - Applications of SAS and Reflectometry in Energy-Related Materials

Lilin He

Alex Hexemer

SAS/Neutron

1:30pm - 5:00pm

04.01

From Knowledge to Design: Data Mining in Materials Chemistry

S. Reutzel-Edens

Peter Wood

Industrial

1:30pm - 5:00pm

13.20

Exciting Structures

 

Angeline Lyon

BioMac/Yssig

6:00 - 9:00pm

 

Annual Award Banquet

 

 

 

WK.01   Biological Small Angle Solution Scattering - Theory and Practice

Small angle solution scattering (SAS) is experiencing a dramatic increase in popularity within the structural biology community. The availability of synchrotron radiation and neutron sources, commercial lab-source SAXS instrumentation, low-noise detectors, powerful computing hardware, and better algorithms, has made the technique accessible to a much larger audience than ever before. At the same time, biologists are investigating ever more complex systems that pose increasing challenges to conventional crystallography. Given that 75% to 80% of soluble, purified, protein samples fail to crystallize, having a solution-based technique that can provide some structural information is compelling. In addition, biological systems are studied more and more in the context of biologically relevant multi-macromolecule complexes. SAS is an excellent technique to pursue these problems.

 

This dual-track workshop brings together leading beamline scientists, experts in laboratory-based BioSAXS sources, and experienced users of the technique, to provide a unique, practical, "HOW TO" course in SAS data collection, processing, and interpretation. While a single day of lectures and computer exercises can hardly begin to cover the many powerful aspects of solution scattering, this course is designed to provide a foundation of essential information for any serious student wishing to apply SAS methods to problems in biology. Students will additionally have the opportunity to interact with experts to plan their proposed experiments.

 

Track A: Getting Started in Biological Small Angle Solution Scattering: your practical HOW TO guide.

The "Beginners Track" will focus on basic essentials and presumes that students have little or no previous SAS knowledge. The sessions will include both lectures and practical computer exercises. Emphasis will be placed on basic requirements for acceptable publication of SAS data. Topics also include sample preparation and guidelines for judging data quality, what to do about problematic (aggregated) samples, Guinier analysis, molecular weight determination, inverse Fourier methods and envelope calculations. Students will also learn some basics for home laboratory data collection and receive information about the various synchrotron BioSAXS beamlines. While this workshop is primarily focused on biological X-ray solution scattering, we expect to provide some content to raise student awareness on the unique opportunities and advantages presented by neutron scattering.

 

Track B: Using Advanced Methods in Biological Small Angle Solution Scattering

The parallel "Advanced Methods Track" will cater to the needs of the growing pool of experienced BioSAXS users who have mastered basic SAS data collection and analysis and are ready to tackle more advanced analytical processing techniques.  The session will focus on tools and proper techniques for protein-protein docking, atomistic and course-grained simulations, ensemble methods, mixtures and titration, structure refinement, and integration with NMR and other complementary data. Since many departments and multi-college consortia are starting to think about building lab-based BioSAXS facilities, a special lecture is planned which will help familiarize students with the various approaches and potential challenges for building lab source BioSAXS facilities.

 

Workshop format: learn by doing

While both tracks will include lectures, serious attention will be given to hands-on practical exercises. The schedule will also include time for an open help session where students can seek expert opinions on difficult problems or proposed experiments. Students will be expected to bring laptops with some appropriate pre-installed software. Prior to the workshop, students will be sent a link to the course web address containing the syllabus and location, a list of required software, installing and testing software. A few extra laptops will be provided to cover unexpected hardware or software problems on site. Since some exercises may rely upon the use of external compute-servers at the lecturer's home institution, web access will be provided during the course. Pre-loaded portable disks and memory sticks will also be available to help reduce the need for large downloads over conference bandwidth.

 

After the Workshop

 Several highly relevant BioSAXS-related sessions are scheduled for the beginning of the regular ACA meeting to immediately follow this workshop. Students of this workshop will be in an excellent position to take full advantage these cutting-edge presentations and are encouraged to attend and exchange ideas with the many SAS experts in attendance.

Organizers: Richard Gillian, Cornell High Energy Synchrotron Source, reg8@cornell.edu Edward Snell, Hauptman-Woodward Medical Research Inst., esnell@hwi.buffalo.edu

 

back to top


 

WK.02  GSAS-II Workshop

Building on the experience gained in the long term development and support of GSAS and the associated EXPGUI graphical interface, GSAS-II has been newly developed as a new crystallographic package that integrates a computation framework, display graphics and a modern graphical user interface.  The package is intended to handle crystallographic problems of all sizes, with neutron and/or x-ray data and with powder or single-crystal data, as is currently available in GSAS. Moreover, GSAS-II also incorporates tools for crystal structure solution and powder data reduction. The code is open source and extensible, written using the modern object-oriented Python language. This workshop will introduce the attendees to the use of GSAS-II for the reduction, solution and refinement of crystallographic data, with particular emphasis on powder diffraction data. The Workshop will cover area detector data reduction, powder peak picking and fitting, powder pattern indexing, peak intensity extraction via Pawley methods and then structure solution by charge flipping. After structure completion via Fourier methods, the workshop will cover use of GSAS-II for Rietveld refinement. All software needed to install and run the software is freely available and runs on Windows, Mac and other Unix based operating systems. Attendees will be required to bring their own laptops with the software already downloaded. GSAS-II can be found at https://subversion.xor.aps.anl.gov/trac/pyGSAS; we recommend use of the prepackaged Python system "EPD Free" available from http://www.enthought.com/products/epd_free.php, but any version 2.6 or 2.7 Python distribution including the packages required by GSAS-II is expected to work (see our pyGSAS site for details).

Organizers:  Robert von Dreele, Argonne National Lab, vondreele@anl.gov  Brian H. Toby, Argonne National Lab, brian.toby@anl.gov

back to top

 

 

WK.03   Get the Most out of the Cambridge Structural Database System

The Cambridge Structural Database (CSD) is the world's repository for small molecule organic and metal-organic crystal structures. As such, this chemically diverse database of more than 600,000 molecules is a crucially important resource for pharmaceutical discovery, materials development, research and education. The Cambridge Crystallographic Data Centre (CCDC) not only distribute the CSD but also provide a comprehensive set of software tools that enable the valuable structural data to be searched, analysed, visualised and explored.

 

This workshop will introduce you to the database and its associated software, known collectively as the CSD System, and illustrate the use of these structural data in a variety of applications. The workshop is ideal for inexperienced and experienced users alike and will feature introductory presentations for each component of the CSD System followed by the opportunity to use the software hands-on guided by our illustrative tutorials. Our experienced staff will be available to assist with any questions you might have. At the end of the workshop there will be the opportunity to learn more about WebCSD or to trouble-shoot with our experienced tutors.

 

Tentative schedule:

 

09:00 - 09:30   Introduction to the CCDC and the CSD System: ConQuest, Mercury and Data Analysis Tools (Colin Groom)

09:30 - 10:30   Hands-on Session 1: Using ConQuest, Mercury and Data Analysis Tools (Colin Groom, Pete Wood)

10:30 - 11:00   Coffee break

11:00 - 11:30   Introduction to the CSDS continued: Advanced Mercury Functionality and Solid Form Suite (Pete Wood)

11:30 - 12:30   Hands-on Session 2: Using Advanced Mercury Functionality and Solid Form Suite (Colin Groom and Pete Wood)

12:30 - 13:30   Lunch (provided)

13:30 - 14:00   Introduction to the CSDS continued: Mogul and IsoStar

14:00 - 15:00   Hands-on Session 3: Using Mogul and IsoStar (Colin Groom and Pete Wood)

15:00 - 15:30   Coffee break

15:30 - 16:00   Introduction to WebCSD, the Online Search Interface to the CSD (Pete Wood)

16:00 - 17:30   Choice of Hands-on Session 4: WebCSD or Question and Answer Session

 

The workshop will consist of presentations to introduce CCDC software to attendees, followed by hands-on sessions. Computers will be provided with the CSD System installed for attendees to use, along with printed workshop exercise materials.

 

Instructors:

Pete Wood, Cambridge Crystallographic Data Centre

Colin Groom, Cambridge Crystallographic Data Centre

Organizer:  Pete Wood, Cambridge Crystallographic Data Centre, wood@ccdc.cam.ac.uk

 

 

back to top

 

 

AW.01   Bau Award to Thomas Koetzle

Robert Bau was a teacher and mentor who made major contributions to the development of techniques for single-crystal neutron diffraction. The  Bau Award will recognize exceptional research achievement in neutron diffraction. The first Bau award will be presented to Tom Koetzle at the ACA meeting in Honolulu. Tom has had an exceptional career in neutron diffraction and chemical crystallography.  He has played an important role in development and support of neutron diffraction facilities at Brookhaven, Argonne, and Oak Ridge.  For over 30 years, Tom collaborated with Bob and members of the Bau research group from USC in a series of groundbreaking studies using neutron diffraction to study metal hydrides and related compounds. Tom also served as director of the PDB for twenty years; he has published more than 200 research papers and mentored a number of postdocs who have gone on to have distinguished careers in structural science.

 

back to top

 

 

TR.01  Transactions I - Probing Biological Structure With High Throughput Scattering

Our understanding of biological systems, nanoparticles, and materials are critically enhanced by probing structural changes induced through chemical modification, environment or treatment. This session will cover recent advances in high throughput scattering technologies, particularly those that aim at comprehensively characterizing these structural changes and significantly enhancing the value of a crystallographic result.

Chairs: Greg Hura (glhura@lbl.gov) and Richard Gililan (reg8@cornell.edu).

 

back to top

 

 

13.01 Structural Enzymology - I

Our session will feature talks and posters that describe crystal structures of ligand complexes an/or reactive intermediates that provide valuable mechanistic insight into enzyme function. The talks and posters in this session will highlight crystal structures that also use complementary techniques to provide molecular insights into reaction mechanism and function.

Chairs: Rebecca Page (rebecca_page@brown.edu) and Gerard Audette (audette@yorku.ca).

 

back to top

 

 

13.02  Nanomaterial Structure from Diffraction Data I - Theory and Modeling

The unique functionalities offered by nanomaterials have stimulated significant renewed interest in diffraction techniques. A simple search of the "Web of Knowledge©" with the topics "nano" and "diffraction" yields over 35,000 hits.  This all-day session will focus on advances in methods of probing and modeling nanoscale structure. With the goal of aiding this fast-growing field some emphasis will be given to experimental limitations and assumptions in diffraction analysis formulations that can lead to misleading results for nanomaterials if not handled carefully.

Chairs: Thomas Proffen (tproffen@ornl.gov) and Katharine Page (kpage@lanl.gov)

 

Invited Speakers (confirmed):

Prof. Ishmael Noyan, Columbia University, USA

Dr. Hyunjeong Kim, National Institute of Advanced Industrial Science and Technology, Japan

Dr. Hsui Wen Wang, Oak Ridge National Laboratory, USA

 

 

back to top

 

 

13.03  Improving Structural Models through Computational Tips & Tricks

This half-day session will explore "outside-the-box" techniques that crystallographers use to generate solutions, improve models, validate structures or mine data.

Chairs: Louise Dawe (louise.dawe@mun.ca), Jason Mercer(jason.mercer@gmail.com)

 

Invited Speakers:

Ilia Guzei, Univerisity of Wisconsin-Madison

Ton Spek, Utrecht University

 

 

back to top

 

11.01  Multi-crystal and Micro-crystal Data Collection

This session deals with the hardware, software, and procedures needed to obtain macromolecular structures from problematic crystals such as microcrystals or crystals that suffer from radiation damage. Specific areas include crystal growth; procedures for getting crystals into the X-ray beam; data collection issues such as minimization of background, locating crystals which may be invisible, data collection strategy; extracting useful data from large numbers of images, which may contain data from one or more crystals, and which may be very weak; determination of molecular structure(s), which are not necessarily the same in all crystals.

Invited Speakers:

Sol Gruner (CHESS)

Chairs: Marian Szybeni (dms35@cornell.edu), John Rose (rose@bcl4.bmb.uga.edu).

 

 

back to top

 

 

TR.02  Transactions II - Neutron & Synchrotron Sources: Role in Crystallography Supramolecular Assemblies

The Supramolecular Assemblies session will focus on structural studies of exciting protein-protein, protein-nucleic acid and protein-ligand complexes using X-ray crystallography and other complementary biophysical techniques. Special emphasis will be on structures of large macromolecular complexes that push the limits of current approaches and have promoted novel technological development.

Organizers: Christine Dunham (cmdunha@emory.edu), Eric Montemayor (montemayor.eric@gmail.com)

 

 

back to top

 

 

03.01  General Interest

The General Interest Group is sponsoring two half day symposia at the Hawaii ACA conference. If you consider your material to be of broad interest to the crystallographic community or not fit the specific theme of other sessions, then consider the General Interest symposia. All presentations are selected from submitted abstracts.

Session Co-chairs: Xiaoping Wang (wangx@ornl.gov), Allen Oliver (aoliver2@nd.edu) and Jeanette Krause (jeanette.krause@uc.edu).

 

 

back to top

 

 

13.04  Nanomaterial Structure from Diffraction Data II - Experimental Advances

The unique functionalities offered by nanomaterials have stimulated significant renewed interest in diffraction techniques. A simple search of the "Web of Knowledge©" with the topics "nano" and "diffraction" yields over 35,000 hits.  This all-day session will focus on advances in methods of probing and modeling nanoscale structure. With the goal of aiding this fast-growing field some emphasis will be given to experimental limitations and assumptions in diffraction analysis formulations that can lead to misleading results for nanomaterials if not handled carefully.

Chairs: Thomas Proffen (tproffen@ornl.gov) and Katharine Page (kpage@lanl.gov)

 

Invited Speakers (confirmed):

Prof. Ishmael Noyan, Columbia University, USA

Dr. Hyunjeong Kim, National Institute of Advanced Industrial Science and Technology, Japan

Dr. Hsui Wen Wang, Oak Ridge National Laboratory, USA

 

 

back to top

 

 

09.01   Dynamic & Flexible Structures in Biomolecules (I)

Our understanding of biology and structural biology has quantum-leaped to the critical junction where further breakthroughs require comprehensive examination of structures and dynamics of proteins, RNAs or DNAs in large assemblies that undergo concerted actions in solution. Small angle X-ray scattering (SAXS) offers complementary information about macromolecular flexibility, shape, conformation, and assembly state in solution.The current experimental approach to sample conformational space of flexible system is largely limited and SAXS/WAXS provide unique insight into those systems. Because of its usefulness, using SAXS to study those systems has seen its exponential growth in the past decade.

Session Organizers:  Michal Hammel (mhammel@lbl.gov) and Yun-Xing Wang (wangyunx@mail.nih.gov).

 

back to top

 

 

11.02  Femtosecond X-ray Pulses: Tools for Crystallography

X-ray laser crystallography experiments have special demands. Since the protein crystal is destroyed immediately by the intense X-ray pulse, it must be replaced in less than a hundredth of a second to a location about a hundredth the diameter of a human hair before the next pulse arrives. In data analysis, millions of diffraction patterns must be classified and partial reflections challenge interpretation. This session aims to highlight the enabling technology, in both hardware and software, behind serial femtosecond crystallography and single particle diffraction analysis.

Chair: Michael Bogan (mbogan@slac.stanford.edu)

 

 

back to top

 

 

12.01  Career Odysseys

An interactive discussion involving participants engaged in a variety of crystallography-related careers, to give attendees an opportunity to learn about different professional avenues available to those with training in crystallography.

Organizers: Katherine Hicks (kah263@cornell.edu), Megan Sikowitz (ms994@cornell.edu)

 

 

back to top

 

 

AW.02 Fankuchen Award  to Richard Dickerson

The ACA Fankuchen Award was established in memory of I. Fankuchen, professor of physics at the Polytechnic Institute of Brooklyn, to recognize contributions to crystallographic research by one who is known to be an effective teacher of crystallography. The honoree delivers a lecture at an ACA meeting and at the recipient's home institution or at another institution of the recipient's choice. In 2013 the Award will be presented to Richard (Dick) Dickerson. He was elected to the National Academy of Sciences and American Academy of Arts and Sciences in 1985 and is the author or co-author of 200 scientific papers and seven textbooks, many of which have been translated into eight languages.

 

 

back to top

 

 

13.05  Structure Validation

This session will address best practices and challenges associated with validation of macromolecular structural models derived from an X-ray crystallographic experiment.  Our keynote speakers will educate the target audience (novice through advanced-intermediate macromolecular crystallographers) in the use of current validation software, common pitfalls and case-studies of specific problems identified in structural models.

Chair: Andrew Torelli (torelli@bgsu.edu). Ed Collins (edward_collins@med.unc.edu).

 

 

back to top

 

 

13.06   Cool Structures (Small Molecule)

Papers are invited pertaining to "Cool Structures". The theme of this session is any crystal structure that the authors find interesting in any aspect of crystallography.  This is a broadly defined session which will accommodate a series of 15-20 minute talks.  Anything that you may consider to be cool, neat or otherwise interesting crystallographically can be a "Cool Structure".

Session Organizer(s):  Yulia Sevryugina  (sevryuginay@missouri.edu) and Richard J. Staples (staples@chemistry.msu.edu)

 

 

back to top

 

 

13.07 Materials for a Sustainable Future & Structure/Function of Metal-Organic Frameworks

One of the greatest challenges facing society in the 21st century is the development of technologies that can accommodate the ever-increasing demands for energy resources in an economically and environmentally sustainable way. Meeting these challenges implies innovative approaches for energy production and storage, and requires a thorough understanding of the structure and function of new, immerging materials on an unprecedented level of detail and depth. The goal of this session is to provide a broad overview of neutron and X-ray scattering studies on materials that address key energy-related problems, including but not limited to new battery and solar technologies, gas storage, carbon capture, nuclear energy, bioenergy and biofuels.

Organizers: Olaf Borkewicz (borkiewicz@aps.anl.gov), Xiaoping Wang (wangx@ornl.gov), Peter Khalifah (kpete@bnl.gov)


Speakers:

Hong-Cai (Joe) Zhou, Texas A&M University

Jeffrey Long. University of California, Berkeley

 

 

back to top

 

 

09.02 Nanostructured Thin Films - Frontiers of Grazing Incidence Scattering

Nanostructured thin films have wide-ranging applications from electronic devices, data storage, and energy applications to fundamental questions of the self-organization of materials on surfaces and in thin films. Grazing incidence scattering techniques have become an indispensable tool for the characterization of such structures and morphologies. We would like to highlight novel techniques and frontier applications that have recently been reported, in the use of coherence, high spatial and temporal resolution, sample environments, and extending the photon energy range.

Session Organizers: Detlef Smilgies (dms79@cornell.edu ) and Hiroshi Okuda

 

back to top

 

 

13.08  Building Protein and Small Molecule Research Capability at an Undergraduate Institution

Practical aspects of developing X-ray crystallography at a predominantly undergraduate institution: curriculum development, best practices for integrating X-ray crystallography and undergraduate researchers, equipment acquisition, and strategies for faculty success.

Chairs: Roger Rowlett (rrowlett@colgate.edu) and Kraig Wheeler (kawheeler@eiu.edu).

 

 

back to top

 

 

01.01 Structural Enzymology (II) Nucleotide Metabolism Modification & Interactions

Our session will feature talks and posters that describe crystal structures of ligand complexes an/or reactive intermediates that provide valuable mechanistic insight into enzyme function. The talks and posters in this session will highlight crystal structures that also use complementary techniques to provide molecular insights into reaction mechanism and function.

Chairs: Hideki Aihara (aihar001@umn.edu) and Zachary Wood (zac@bmb.uga.edu)

 

 

back to top

 

 

 

13.09   Materials for a Sustainable Future & Structure/Function of Metal-Organic Frameworks

One of the greatest challenges facing society in the 21st century is the development of technologies that can accommodate the ever-increasing demands for energy resources in an economically and environmentally sustainable way. Meeting these challenges implies innovative approaches for energy production and storage, and requires a thorough understanding of the structure and function of new, immerging materials on an unprecedented level of detail and depth. The goal of this session is to provide a broad overview of neutron and X-ray scattering studies on materials that address key energy-related problems, including but not limited to new battery and solar technologies, gas storage, carbon capture, nuclear energy, bioenergy and biofuels.
Organizers: Olaf Borkewicz (borkiewicz@aps.anl.gov), Xiaoping Wang (wangx@ornl.gov), Peter Khalifah (kpete@bnl.gov)


Invited Speakers:

Hong-Cai (Joe) Zhou (Texas A&M University)

Mike Zaworotko (University of South Florida) 


 

back to top

 

 

09.01  Dynamic & Flexible Structures in Biomolecules (II)

This session focuses on powder diffraction techniques that attempt to go beyond Rietveld refinement in order to extract additional information. These techniques are wide ranging, non-inclusively, from parametric refinement (which utilizes many diffraction patterns over a variety of conditions) to maximum entropy techniques (which model dynamic disorder in the structure) to techniques to model guest molecules in MOFs and clathrates.

Session Organizers:  Michal Hammel (mhammel@lbl.gov) and Yun-Xing Wang (wangyunx@mail.nih.gov).

 

 

back to top

 

 

11.03  Femtosecond X-ray Pulses: Biological Applications

X-ray free-electron lasers (such as the LCLS) and other emerging x-ray sources provide unique capabilities to carry out new classes of diffraction experiments,
especially on biological specimens.  These include pulse widths as short as 10 femtoseconds.  This session invites submissions showcasing the capabilities of 
such sources.  A parallel session deals with technology development for such sources.
Chair: Eaton Lattman (lattman@hwi.buffalo.edu)

 

 

back to top

 

 

10.01  Interplay of Crystallography, NMR and Theoretical Methods

This session will emphasize the power of multi-technique studies. Combining X-ray diffraction with theoretical calculations, NMR and other spectroscopic techniques, and with less commonly used methodology such as neutron inelastic scattering can give a detailed description of the structural features of molecules and also of their dynamics, chemical and biological reactivity. The presentations will show the advantages for crystallographers of using multidisciplinary approaches and will stress the importance that crystallographic results have in the study of chemical and biochemical reactivity.

Chairs: Alberto Albinati(alberto.albinati@unimi.it), Larry Falvello (falvello@unizar.es).

 

 

back to top

 

 

AW.03 The Etter Early Career Award to Eric Ortland

The Etter Early Career Award recognizes outstanding achievement and exceptional potential in crystallographic research demonstrated by a scientist at an early stage of their independent career.  Eric Ortlund, Emory U School of Medicine, received his PhD in chemistry at the U of South Carolina in 2002 and then did postdoctoral research at both the U of South Carolina and UNC Chapel Hill.   From there he went to Emory where he is now an assistant professor in the Department of Biochemistry.  Currently his research group uses x-ray crystallography and mass spectrometry coupled with an array of biochemical techniques to study transcriptional signaling at a molecular level. Eric and his colleagues have focused on structural and biochemical studies of human nuclear receptors, which are lipid regulated transcription factors that play central roles in development, cancer, stress and metabolism.

 

back to top

 

 

12.02   Etter Early Career Award Symposium

The YSSIG is sponsoring this session where we aim to highlight the research of "up and coming" early career scientists. We invite contributions from both graduate students and postdoctoral trainees in all areas of crystallography to submit abstracts. All oral presentations in this session are selected from contributed abstracts.

 


back to top

 

 

TR.03  Transactions -III: New Facilities and Emerging Characterization Tools

In recent years several new large scale scientific facilities have been coming online, such as spallation neutron sources, fourth generation synchrotrons or laser ignition facilities. These allow the design of radically new experiments that yield a much deeper understanding of materials physics and chemistry. This effort in designing and building these new capabilities is resulting in the expansion of the boundaries of the possible, by measuring structure at the nanoscale, perform time-resolved studies or apply pulsed or pump probe techniques that allow the study of extremely weak phenomena. In line with the 2013 Transactions Sessions devoted to high energy techniques this session will be focused on the presentation of results that have resulted from innovative experiments that are made possible by the use the new instrumentation available at these new sources.

Organizers: Antonio dos Santos (dossantosam@ornl.gov) and Jonathon Hanson (hanson1@bnl.gov).

 

Invited Speakers:

Prof. Rocco Caliandro (National Research Council of Italy)
Prof. Brian Abbey (La Trobe University, Australia)
Dr. Stefan Hau-Riege (Lawrence-Livermore National Laboratory)
Dr. Malcolm Guthrie (Carnegie Institution of Washington)
Dr. Gene Ice (Oak Ridge National Laboratory) 

Prof. Chikako Moriyoshi (Hiroshima University)

 

 

back to top

 

 

13.10  Reviewer Practices: Engaging New Crystallographic Reviewers

Papers are invited pertaining to the effective reviewing of scientific articles with focus on crystallographic content.  The quality of the peer-review system hinges on the quality of the reviewers' reports submitted to editors and co-editors.  Reviewers invited by editors of non-crystallographic journals often ignore the crystallography altogether and referees for crystallographic journals, such as Acta Crystallographica, tend to pay little attention to the chemistry or spectroscopy described in the manuscripts.  In addition, not all working crystallographers know how to systematically check the quality of a crystal structure.  This session is meant to educate potential reviewers as to what to look for in a manuscript and how to generate a complete and effective reviewer's report. 

 

This is an "educational session" and the otherwise strict "One-Scientist-One-Abstract rule" has been lifted. This makes it possible for speakers at this session to present an additional talk or poster at the 2013 ACA meeting.

Organizer:  Peter Müller, MIT (pmueller@mit.edu).

 

Invited Speakers:

Tony Linden (Section Editor of Acta Cryst. C)

 

 

back to top

 

 

09.03   Membrane Protein Scattering
The structure of membrane protein is continued to be of great interest, and the solved crystallization structure should be examined in a more biological
relevant membrane-mimic condition. Small angle X-ray and neutron scattering, with a significant growth in recent years, provides an opportunity to
address the problem. This session will present current and emerging methods to perform membrane protein scattering in membrane-mimic solution condition.
Chair: Shuo Qian (qians@ornl.gov)

 

 

back to top

 

 

13.11  Complementary Methods in Crystals and in Solution

Methods and recent results will be presented on studies that are complementary to, or have been combined with, X-ray crystallography to great synergistic effect. The methods may include, but are not limited to:  optical spectroscopy, NMR, SAXS, SANS, neutron scattering, electron microscopy/crystallography,HDX/MS, chemical and molecular biology approaches and computational prediction and analysis. This symposium will be chaired over two sessions.

Chairs: Michael Becker (mbecker@aps.anl.gov), Eric Ortlund (eortlun@emory.edu), Eddie Snell (esnell@hwi.buffalo.edu), Brian Shilton (bshilton@me.com)

 

Invited Speakers:

Carrie Wilmot (Univ. of Minnesota)

Garth Simpson (Purdue Univ.)

Patrick Griffen (Scripps Florida)

David Stokes (New York Univ.)

Chad Rienstra (Univ. of Illinois at Urbana-Champaign)

Betty Gaffney (Florida State Univ.)  

 

 

back to top

 

 

TR.04  Transactions -IV - Chemical Crystallography

The power of crystallography as an analytical tool has been cemented now by 100 years of use. The advent of dedicated synchrotron X-ray sources has been widely exploited by the protein community; however, the development of single crystal beamlines dedicated to small molecule diffraction has lagged behind. Nevertheless, there are numerous examples where a more brilliant beam with tunable energy has enabled structure solution and in some cases, in-situ observation. This session will focus on synchrotron small molecule crystallography, in its numerous forms. Chairs: Christine Beavers(cmbeavers@lbl.gov), Simon Teat (sjteat@lbl.gov).

 

 

back to top

 

 

13.12  Structural Genomics for the Home Lab - Membrane Proteins

The NIGMS Protein Structure Initiative continues to develop tools that can enhance the success rate of protein structure determination.  This session will present some of these tools of interest for use in the home laboratory including those useful in protein expression, purification, crystallization and structure determination of membrane proteins.

Chairs: Ward Smith (smithwar@nigms.nih.gov), George Lountos

 

 

back to top

 

 

13.14  Materials Discovery

The discovery of new functional materials is a crucial step toward advances in systems for energy conversion and storage. This session highlights state-of-the-art computational and experimental studies that predict and identify new phases. The intersections between in situ crystallography, targeted synthesis of designed structures, structure prediction algorithms, and combinatorial studies are of particular interest.

Chairs: Daniel Shoemaker (dshoemaker@anl.gov), Fernando Uribe-Romo(uribe-romo@cornell.edu).

 

Invited Speakers:

Christian Bärlocher (ETH Zurich)
Wolfgang Bensch (Christian-Albrechts-Universität zu Kiel)
Qiang Zhu (Stony Brook University)

 

 

back to top

 

 

13.21  Enabling Partnerships for Broader Crystallographic Data Accessibility

The session will invite representatives from the various archival crystallographic repositories to discuss challenges in sustaining the curation and delivery of high quality data.  In light of increased user demand and the difficult funding environment, the session will open a dialog between users, providers and the American Crystallographic Association with the goal of identifying opportunities for future synergetic interactions. Chairs John Rose(rose@bcl4.bmb.uga.edu), Joe Reibenspies (reibenspies@mail.chem.tamu.edu), John Westbrook (jwest@rcsb.rutgers.edu).

 

 

back to top

 

 

AW.04 Trueblood Award to Thomas Terwilliger

The ACA Trueblood Award recognizes exceptional achievement in computational or chemical crystallography. Thomas C. Terwilliger has made brilliant contributions to the community of crystallographers through his software that permits the near-automatic determination of molecular structures.  His deep understanding of chemical crystallography, statistics, and computer codes has enabled him to produce a string of programs that have helped to transform the field of macromolecular structure determination. Tom has been selected for this award partly because he fits the Trueblood model of generosity and service, but even more because of his brilliant contributions to crystallographic computing.

 

 

back to top

 

 

01.02   Host Pathogens Interactions

The arms race between host and pathogen leads to fascinating and intricate strategies for molecular defense, on both sides. This session will illustrate new findings in the structural basis of pathogenesis and the host response.

Chairs: Erica Saphire (erica@scripps.edu), Graeme Con(gconn@emory.edu).

 

 

back to top

 

 

11.04  Specialized MX Experiments

This session will focus on experiments which extend conditions, parameters, methods or techniques to extreme limits, and allow for unique or specialized macromolecular or related experiments.

Organizers: Stephan Ginell (ginell@anl.gov), Gerold Rosenbaum (rosenbaum@anl.gov)

 

 

back to top

 

 

13.15  Contemporary Crystal Engineering

Rooted in small molecule crystallography and structure-property relationships, Crystal Engineering, broadly defined, impacts several areas of contemporary research in the chemical sciences.  This symposium will focus on burgeoning developments in this discipline with emphasis that ranges from structure to applications, including but not limited to crystal structure prediction, polymorphism, solid-state reactivity, green materials chemistry, pharmaceutical solids, designer organic solids, and porous molecule-derived materials.

Organizers: Travis Holman (kth7@georgetown.edu), Tomislav Friscic(tomislav.friscic@mcgill.ca)

 

 

back to top

 

 

13.17   Microstructural Evolution (Mesoscale)/Geologic Catalytic and Engineering

Many types of materials, including natural geological materials and biocomposites, catalytic materials, and high-strength alloys and ceramics have drastic changes to their observable properties due to microstructural differences. This session will explore how the structure of materials on the mesoscale and nanoscale influences material properties and is modified by changes to the service or synthesis environment.

Organizer: Ken Litterl (littrellkc@ornl.gov)

 

 

back to top

 

 

13.18   Nanodomains & Beyond

The interdisciplinary field of nanoscience has made great advances over the past two decades from ideas, to synthesis, and finally understanding and exploitation of nanoscale properties. While research in this area continues to provide new breakthroughs, there is a new interest in the understanding of length scales greater than nano, involving non-equilibrium structures, defects, and interfaces at the mesoscale. This session will cover materials and properties associated with nano and mesoscale structures. These length scales are of interest for collective phenomena (magnetic , electronic, mechanical), periodic lattices with controlled defects, and hierarchical functional materials (e.g., 3D batteries). This session will provide an overview of how crystallographic studies impact nanodomains and beyond.

Chairs: Craig Bridges (bridgesca@ornl.gov) and Antonio dos Santos (dossantosam@ornl.gov)

 

 

back to top

 

 

03.01  General Interest II

The General Interest Group is sponsoring two half day symposia at the Hawaii ACA conference. If you consider your material to be of broad interest to the crystallographic community or not fit the specific theme of other sessions, then consider the General Interest symposia. All presentations are selected from submitted abstracts.

Session Co-chairs: Xiaoping Wang (wangx@ornl.gov), Allen Oliver (aoliver2@nd.edu) and Jeanette Krause (jeanette.krause@uc.edu).

 

 

back to top

 

 

13.19  Applications of SAS and Reflectometry in Energy-Related Materials

SESSION CANCELLED

 

 

back to top

 

 

04.01   From Knowledge to Design: Data Mining in Materials Chemistry

The session will cover recent developments across all aspects of the use of structural data in the understanding, design and prediction of condensed phase materials. Topics include crystal engineering, polymorphism, structure/property relationships, drug development and structure-based drug design.

Chairs:  Peter Wood(wood@ccdc.cam.ac.uk) and Susan Reutzel-Edens (reutzel-edens_susan_m@lilly.com).

 

Invited Speakers:

Jack Gougoutas (Bristol-Myers Squibb)
Matt Peterson (Amgen) 

 

back to top

 

 

13.20   Exciting Structures

The goal of this session is to provide an opportunity for young scientists to present high-impact  macromolecular structures covering a range of biological processes that are beyond the scope of other structural biology sessions.

Chair: Angeline Lyon (lyonam@umich.edu)

 

 

 

back to top