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2009 ACA Meeting, July 25 - 30, 2009, Sheraton City Centre Hotel, Toronto, Ontario, Canada :

ACA 2009 Toronto Final Program Schedule (pdf)

ACA 2009 Toronto Program At A Glance (pdf)

Sessions List

SP.01 Warren Diffraction Physics Award

Date/time: morning of Sunday 26th July, 8am, right after the opening ceremony
Presiding(s): R. Von Dreele
Awarded to Shih-Lin Chang, National Tsing Hua University, Taiwan,
Talk title: "Coherent Dynamical Interaction in X-ray Multiple Diffraction and Crystal Cavity Resonance"

SP.02 Etter Early Career Award Symposium (YSSIG, General Interest)

Session Organizer(s): Bobby Huether
Awarded to Svilen Bobev, Department of Chemistry and Biochemistry, University of Delaware, USA,

SP.05 Buerger Award Symposium

Michael James, Univ. of Alberta, Canada
"From Bacterial Serine Peptidases to the Mycobacterium tuberculosis Genome: A Forty Year Trek in Protein Crystallography"

TR01 Phase Transitions (ACA Transactions Symposium)

Acknowledgement is made to the Donors of The American Chemical Society Petroleum Research Fund and Oxford Diffraction for partial support of this symposium

Session Organizer(s): Ross J Angel,Virginia Tech.(
Session Focus: Phase transitions, in which a structure changes from one atomic arrangement to another without a change in composition, provide the most rigorous arena for testing ideas about the forces and balances of forces that stabilize particular atomic configurations in crystal structures. Thus the study of phase transitions has direct applications in pharmacology and drug design where the issue of stable polymorphs is critical. Most modern materials used in devices (gmr materials, piezo- and ferro-electrics) derive their technological properties as a result of structural phase transitions. While the study of phase transitions has previously been a major focus of solid state physics and mineralogy, the advent of fast and accurate area detector technologies together with reliable and automated temperature control systems, means that the study of phase transitions in molecular systems can become routine, provided the methods of analysis are known. In this Transactions Symposium a broad selection of the concepts and characterization techniques for studying phase transitions that have been developed in many sub-disciplines of crystallography will be presented. Contributions that describe novel technologies, instruments or experimental techniques, and examples of the analysis of phase transitions, are encouraged.
Invited Speakers:
Branton Campbell, Brigham Young Univ., Utah, USA "Nature's Basis for Parameterizing Structural Phase Transitions"
Simon Parsons, Univ. of Edinburgh, Scotland "High-Pressure Phase Transitions in Molecular Crystals"
Thomas Proffen, Los Alamos National Lab, USA "Local structure and crystallographic phase transitions"
I. David Brown, McMaster Univ., Canada "Bond Valence and Phase Transitions"
M. Dusek, Academy of Sciences, Prague, Czech Republic "Incommensurate phase transitions"
Diego Gatta, Univ. of Milan, Italy "Phase transitions in microporous materials"
Manuel Perez-Mato, Univ. of Bilbao, Basque Country, Spain, "Symmetry aspects of structural phase transitions: ferroics and multiferroics"

01.01 Exciting Structures (BioMac)

Session Organizer(s): Zhe Yang, Ladislau Kovari
Session Focus: The session will focus on crystal structures of multisubunit biological complexes and membrane proteins both of which present exceptional challenges on sample preparation and structure determination.
Invited Speakers:
Rongsheng Jin, Burnham Institute, USA,
David Dude, St. Jude Children's Research Hospital, USA

01.02 Vaccine Design

Session Organizer(s): Peter Kwong, Ian Wilson
Session Focus: Structure-assisted vaccine design is the next frontier in the application of X-ray crystallography to combat disease.
Invited Speakers:
Ian A. Wilson, TSRI, La Jolla
William R. Schief, U. Washington, Seattle
Bing Chen, Harvard Medical School
Brian M. Baker, U. Notre Dame

01.03 Crystallization Methods (BioMac)

Session Organizer(s): Alec McPherson
Session Focus: Crystallization and protein expression
Invited Speakers:
Bernard Rupp
George DeTitta
Aled Edwards

01.04 Green Biochemistry (BioMac)

Session Organizer(s): Carrie Wilmot (, Bernie Santarsiero (
Session Focus: Biocatalysis, Bioremediation, Biomass, and Biofuel Research to promote new technologies for energy and sustainability using structural biology and bioinformatics.
Invited Speakers:
Paul Adams:
Bert van den Berg:

01.05 Chromatin Remodeling (BioMac)

Acknowledgement is made to the Structural Genomics Consortium, for partial support of this symposium

Session Organizer(s): Jinrong Min, Jean-François Couture (
Session Focus: Structure-function relationship of chromatin proteins involved in modifying chromatin structure and controlling gene expression.
Invited Speakers:
Xiaodong Cheng, Dept. of Biochemistry, Emory Univ. School of Medicine, USA
Ronen Marmorstein, The Wistar Institute, USA
Rui-ming Xu, Dept. of Pharmacology, New York Univ., USA
Raymond C. Trievel, Dept. of Biological Chemistry, Univ. of Michigan, USA

01.06 Carbohydrate Recognition (BioMac)

Session Organizer(s): Ken Ng, Stephen Evans
Session Focus: Carbohydrates are important in recognition of cells, enzymes, and so forth. Although they are not as well studied as other macromolecules, they are attracting more interest.
Invited Speakers:
Anne Imberty
David Rose

02.01 General Interest (General Interest)

Session Organizer(s): Bruce Noll
Session Focus: This session is for all broad crystallography that does not "fit" within the areas covered by the individual SIG's

03.01 Application of New Technologies in Industry

Session Organizer(s): Matt Peterson (
Session Focus: The scope of the work performed by crystallographers in industry is quite broad, providing impact in areas such as drug design, materials science, quality control, polymer science, product development and protein engineering. The aim of this half-day session is to showcase the diverse challenges encountered by crystallographers in industry and how these challenges were addressed. Presenters are encouraged to highlight no only the project, but also the challenge faced and how it was overcome (or not). The challenges can pertain to a particular aspect of providing results in a more time-efficient or cost-effective manner, to the overall difficulty of the problem being addressed or to the industrial development/adoption of new technologies. Presenters will be sought to reflect the diversity of crystallography performed in industry, and will be drawn from submitted abstracts and by invitation.

04.01 Structure of Nanophase Materials

Session Organizer(s): Tad Koga, Stony Brook University
Session Focus: The use of small-angle scattering (SAS) to understand fundamental issues associated with the nano-scale such as synthesis and analysis of nanophase materials with emphasis on the correlations between structure and function.
Invited Speakers:
Hiroshi Jinnai, Kyoto Institute of Technology, Japan,
Gerard Wong, Univ. of Illinois at Urbana-Champaign, USA

04.02 Nanostructures on Surfaces and Interfaces (SAS)

Session Organizer(s): Byeongdu Lee, Jim Browning
Session Focus: Nanostructures on surfaces and interfaces invoke broad scientific interest. Small-angle scattering and reflectometry are exceptionally well suited for investigating structure and structure-function relationships on this length scale. In this session we will focus on such investigations over a broad set of scientific interest that includes self assembly of nanomaterials on surface, functional thin-film materials, biomimetic materials and biological analogs.
Invited Speakers:
Steven Christensen, Northwestern University, USA.
Eugenia Kharlampieva, The Georgia Institute of Technology, USA, "Layer-by-layer films probed by neutron reflectivity"

04.03 SAS Modeling & Simulation (SAS)

Session Organizer(s): Gregory Beaucage, Jan Ilavsky
Session Focus: Modeling and prediction of small angle data. Low resolution envelope by a-priori methods; PDB crystal structures and SAS data; 2D modeling and fitting; New fitting methods and models with applications.

04.04 Advances in Small Angle Scattering

Session Organizer(s): Ken Littrell and Soenke Seifert
Session Focus: Small-angle scattering is a measurement technique that is uniquely well-suited to probing structural information on the length scales from nanometers to a micron. The usefulness and range of applicability of this technique is growing rapidly due to improvements in instrumentation, sample environment, and analysis methods. Examples of these recent developments include focusing of neutron beams and microfocusing of X-ray beams, developments in neutron polarization analysis and control techniques for small-angle scattering, Larmor-labeling for high-flux real-space neutron spin-echo correlation length measurements (SESAME), combined small-angle scattering and dynamics by XPCS and SANS+MIEZE and imaging using small-angle scattering as a contrast variable. This session is devoted to exploring these and other recent advances to the technique of small angle scattering and the new types of scientific exploration that are made possible through their use.

05.01 Cool Structures (Small Molecule)

Session Organizer(s): Peter Müller, MIT, Boston, MA (
Session Focus: Papers are invited pertaining to "Cool Structures". This topic includes but is not limited to high Z' structures, interesting packing and bonding motifs, alternative and useful crystallization techniques and unusual or otherwise interesting structural features. In fact, anything that you may consider to be cool, neat or otherwise interesting crystallographically can be a "Cool Structure".

06.01 Supramolecular Chemistry

Acknowledgement is made to the Natural Sciences & Engineering Research Council of Canada (NSERC), for partial support of this symposium.
Session Organizer(s): Christer Aakeröy ( and Gary Enright (
Session Focus: Supramolecular chemistry remains focused on "the chemistry beyond the molecule", but it is attracting attention from an ever-widening spectrum of scientists. In practice, supramolecular chemistry can be many things; synthesis, theory of intermolecular interactions, molecular recognition and binding in solution, but increasingly, the solid state is playing a key role in promoting an understanding of the balance between intermolecular interactions, and the connections between molecular structure and bulk properties of solids. This symposium will showcase some important trends and discoveries (both fundamental and applied) at the forefront of supramolecular chemistry.
Invited Speakers:
Joel Bernstein, Ben-Gurion University of the Negev, Israel.
Gautam Desiraju, University of Hyderabad, India.
Pierangelo Metrangolo, Politecnico di Milano, Italy.
James Wuest, Université de Montréal, Canada.

06.02 Shape-Memory Materials (Neutron, Materials)

Session Organizer(s): Steve Shapiro, Brookhaven National Laboratory
Session Focus: A fundamental property of Shape Memory Materials (SMM) is the structural phase transition from the high temperature parent phase to the low temperature martensite phase. This session will explore the driving mechanism of the transformation and the multiscale properties of the materials ranging from the small-scale atomic arrangements to the larger scale domain distributions and their relationships to the engineering applications of SMM. The modification of the transformation due to external perturbation such as stress, magnetic field, etc. will also be discussed
Invited Speakers:
Winfred Petry, Technical Univ., Munich, Germany
Don Brown, Los Alamos National Laboratory, USA

06.03 Complementary Methods for Macromolecular Crystallography (Synchrotron, SAS, BioMac)

Session Organizer(s): Hiro Tsuruta, Stanford Univ., Wah Chiu, Baylor College of Medicine (
Session Focus: This session is intended to display new advances in structural techniques complementary to x-ray crystallography, including small angle scattering, electron microscopy and computational modeling methods.
Invited Speakers:
Dmitri Svergun, European Molecular Biology Laboratory, Hamburg, Germany
Matthew Baker, Bay College of Medicine
Sriram Subramanian, National Cancer Institute

06.04 Diffraction Studies & Mechanical Properties of Engineering Materials (Powder, Neutron, Materials, Synchrotron)

Session Organizer(s): Ron Rogge
Session Focus: Studies of residual stress in engineering materials and components, including failure analysis and instrumentation.

06.05 Structure-based Drug Design (BioMac, Indust)

Session Organizer(s): Duncan McRee, Eddy Arnold (
Session Focus: Structure-based drug design is an integral component of today's drug discovery process and has been used to help design many important medicines on the market today. This session will present examples of using structure to find new hits using fragment-based screening methods and in improving hits and leads using structure. Papers from both academia and industry are invited. The intention is to fill the session mostly with submitted papers.
Invited Speakers:
Duncan McRee, Sorrento Technologies, "Introduction to fragment-screening and structure-based drug discovery"
Eddy Arnold, Center for Advanced Biotechnology and Medicine, and Rutgers Univ., "Structure-based drug design targeting multiple sites on HIV-1 reverse transcriptase"

06.06 Would You Publish This? (Small Molecule, Service, General)

Acknowledgement is made to Oxford Diffraction for partial support of this symposium
Session Organizer(s): Carla Slebodnick (
Session Focus: Small molecule and service crystallographers are often faced with crystal structures of moderate or poor quality and limited scientific interest. This session aims to stimulate friendly discussion addressing the following questions: (1) When is a structure too poor to publish? (2) How much does (should) scientific impact affect this decision? (3) What are some recommended procedures for publishing poor quality structures? (4) How do members of the service community reach compromises (or not) with clients regarding publication of such structures?
Five-ten minutes will be allotted for oral presentations. Oral presentations will not count toward your one allowed conference paper. Presentation content should be limited to the scientific importance of the structure, the structure flaws, and structure fate (tentative or final). Ample discussion time will be available for audience feedback. Submissions are encouraged from both 'junior' crystallographers who are looking for feedback on specific structures and 'senior' crystallographers who can provide useful insight.

06.07 Superconducting Materials (Materials, Neutron)

Session Organizer(s): John Mitchell, Argonne National Laboratory
Session Focus: Superconductivity remains an extremely active research focus in condensed matter physics, materials design and discovery, and structure-property studies. The discovery of new superconductors such as the pnictides and pnictide oxides and layered cobalt oxides demonstrates that there remain many opportunities in this field, with chemical crystallography at the vanguard. Indeed, understanding the chemistry and structure of such new materials is often the first step toward a physical picture of their behaviors. This session will focus on exploring the crystallography and structural chemistry of superconducting materials both novel and well-known. Contributions from all areas of materials discovery and structure-property studies of existing or novel superconducting materials are encouraged.
Invited Speakers:
Dirk Johrendt, Univ. of Munich, Germany, "Crystal chemistry and superconductivity of (Ba1-xKx)Fe2As2 and related 122-compounds:
Taner Yildirim, NIST, USA, "Competing Magnetic Interactions, Structural Phase Transition, and the Key Role of Fe-spin State in Iron-Pnictide Superconductors"
Eiji Takayama-Muromachi, National Institute for Materials Science, Japan, "Synthesis, crystal structure and physical properties of cobalt oxyhydrate superconductors"

06.08 Problem Structures: Solution and Refinement of Particularly Difficult Small Molecule Structures (Service, Small Mol)

Session Organizer(s): Richard Staples (
Session Focus: How to go about getting a solution or the refinement of a problem or difficult structure.
Invited Speakers:
Chuck Campana, Bruker-AXS, USA
Victor Young, Univ. of Minnesota, USA
Vaclav Petricek, Institute of Physics of the AS CR, v. v. i., Czech Republic

06.09 Refinement, Refinement Software and Difficult Refinements (BioMac, YSSIG)

Session Organizer(s): Edward Collins (, Peter Horanyi (
Session Focus: Refinement software and difficult refinements session. The best practices of macromolecular structure refinement will be highlighted in the session. We will address current issues of X-ray crystallographic refinement like using low resolution data. The focus will be on modern techniques used to overcome the difficulties encountered during refinement and not the best software to use.
Invited Speakers:
Axel Brunger, Stanford Univ. School of Medicine, USA
Garib Murshudov, CCP4, UK
Paul Adams, Lawrence Berkeley Lab, USA
Gerard Bricogne, Global Phasing Ltd., UK

06.10 Sources, Optics, Robotics and Detectors (BioMac, Synchrotron)

Sessions Organizer(s): Marc Allaire (, Craig Ogata (
Sessions Focus: Recent developments and future plans for X-ray sources, optics, data collection equipment, robotics and detectors.
Invited Speakers:
Robert Fischetti, Ruslan Sanishvili (Nukri), ANL, USA "Microdiffraction and studies of radiation damage at GMCA"
Jerry Hastings, SLAC, USA "Linac Coherent Light Source"
Clemens Schulze-Briese, SLS at PSI, Switzerland,, "New developments for macromolecular crystallography at SLS"
Cristian Riekel, ESRF, France, "ID13 Microfocus beamline at the ESRF"
Ronald Ruth, Lyncean Technologies Inc. USA "Compact Light Source"
CLS, Canada "The Canadian Light Source"

06.11 Cooperative Phenomena in Magnetic Materials (Small Molecule, Service, General)

Acknowledgement is made to the Natural Sciences & Engineering Research Council of Canada (NSERC), for partial support of this symposium.
Session Organizer(s): Ovidiu Garlea, Neutron Scattering Science Division, Oak Ridge National Laboratory (
Session Focus: Magnetic structural studies and the interplay among spin, orbital and lattice degrees of freedom. Phase transitions and cooperative phenomena in magnetic systems are governed by the interplay between the spin, lattice, charge and orbital degrees of freedom. Geometric frustration and randomness can bring richness to cooperative behavior and give rise to a variety of exotic phases. Probing the underlying physics of such systems presents a substantial challenge both experimentally and theoretically. This session will feature presentations on recent research where neutron and X-ray scattering techniques were used to probe the structure and magnetic phase diagrams of several specific correlated-electron systems.
Invited Speakers:
Pierre Bordet, Néel Institute, CNRS/UJF, Grenoble, France, "Chiral magnetic order in Fe based langasites"
Bruce D. Gaulin, Dept. of Physics and Astronomy McMaster Univ., Canada, "Neutron Scattering From Geometrically Frustrated Pyrochlore Magnets"
Despina Louca, Univ. of Virginia, USA, "Magnetic Phase Separation in Cobaltites"
Andrei Savici, Johns Hopkins Univ. & Oak Ridge National Laboratory, USA, "Searching for stripes in short range charge and spin superstructures"

06.12 Professional Directions (YSSIG, Industrial)

Session Organizer(s): Ryan Jackson (YSSIG) and Tim Rydel (Industrial).
Session Focus: Panel discussion on Academic and Industrial careers.

06:13 Large Small Molecules

Acknowledgement is made to the Bruker AXS, for partial support of this symposium

Session Organizer(s): Ilia Guzei, Christine Beavers
Session Focus: At what point does one call a small molecule a macromolecule? High Z' structures, "small" macromolecules, and large unit cell structures present many challenges not usually seen in more conventional small molecule structures.
Invited Speakers:
Carol Brock, University of Kentucky, USA, "High-Z' Structures"
Marilyn Olmstead, University of California, Davis, USA, "SHELXL Refinement in the Realm of Large Small Molecules-Higher Fullerenes and a Small Protein-Observations and Methods "
George M. Sheldrick, University of Goettingen, Germany, "Direct methods for larger structures"
Peter W. Stephens, Stony Brook University, NY, USA, "What is a large molecule to powder diffraction?"
External Sponsors:
Cryo Industries

06.14 Diagnostics during Data Collection (Synchrotron, BioMac)

Session Organizer(s): Michel Fodje, Ernst Bergmann
Session Focus: Indicators of problems during data collection. Methods for analysis of macromolecular diffraction data during data collection. Early indicators of data quality. Is something going wrong? Can I solve the structure with these data?

06.15 Energy Related Materials (Materials, Powder)

Session Organizer(s): Ashfia Huq (
Session Focus: As the world's need for energy grows, the establishment of clean fuel initiatives and reducing the dependence on fossil fuels has become one of the largest challenges facing humanity. The need for research on energy related materials has never been greater. The energy related materials session will cover studies of wide ranges of materials including battery materials, hydrogen storage materials, thermoelectric materials and materials for fuel cell. Presentations for oral and poster sessions are solicited.
Invited Speakers:
Gerbrand Ceder, Materials Science and Engineering, Massachusetts Institute of Technology, USA, "Battery materials"
Steven McIntosh, Chemical Engineering, Univ. of Virginia, USA, "Fuel cells"
George S. Nolas, Dept. of Physics, Univ. of South Florida, USA, "Thermoelectric materials"
Craig Jensen, Univ. of Hawaii, "Hydrogen Storage materials"

06.16 Tips & Tricks of the (Computing) Trade (Service, General Interest, Smol Mol)

Session Organizer(s): Xiaoping Wang, Oak Ridge National Laboratory, (
Session Focus: Individual solutions to individual problems at any stage of crystal structure determination, with emphasis on computing, i.e. large and small programs written to solve a problem.
Invited Speakers:
George M. Sheldrick, FRS, Dept. of Structural Chemistry, Univ. of Goettingen, Germany, "Determination of Problem Structures Using SHELX"
Joseph Reibenspies, Dept. of Chemistry, Texas A & M Univ., USA "Quick & Dirty Crystallographic Programs "Past, Present & Future?"
Brian H. Toby, Advanced Photon Source, Argonne National Laboratory, USA,

06.17 Accuracy and Standards in Powder Diffraction (Industrial, Powder)

Session Organizer(s): Pamela Whitfield, NRC of Canada, Ottawa Canada (
Session Focus: The session has been conceived to encourage best practice in the collection of powder diffraction data, and to highlight some of the inherent and introduced sources of error. Invited presentations will highlight the appropriate use of standards, instrumental sources of error and issues relating to quantitative phase analysis.
Invited Speakers:
Jim Cline, NIST, USA
Lutz Bruegemann, Bruker-AXS, Germany, "Instrumentation and Data Quality"
Ian Madsen, CSIRO, Australia, "Comparison and Assessment of Diffraction Methods for the Determination of Amorphous Content"
Dipo Omotoso, CanmetENERGY, Alberta, Canada,, "Some strategies for X-ray diffraction quantitative phase analysis of clay bearing rocks"

06.18 Ferroic & Multiferroic Materials (Materials, Neutron)

Session Organizer(s): Peter M. Gehring, NIST, (
Session Focus: Structural studies of ferroic/multiferroic and relaxor materials, lattice dynamics, coupling between ferroic properties and structures, and new materials.
Invited Speakers:
Chris K. D. Stock, ISIS, Rutherford Appleton Laboratory, UK
Valery Kiryukhin, Rutgers Univ.,USA "Electric field control of magnetism and ferroelectricity in single crystals of multiferroic BiFeO3."
Prof. Seunghun Lee, University of Virginia, Dept. of Physic, URL:

06.19 Membrane and Associated Proteins

Session Organizer(s): Thomas Weiss (
Session Focus: Membrane proteins and their interaction with the lipid matrix play an important role in a variety of biological processes. Beyond this biological relevance of membrane-protein interactions, it recently has become apparent that the membrane can also serve as "tool" in the laboratory to help to crystallize membrane proteins or as a delivery vehicle for drugs and genes into cells. The focus of this session is the biological and model membrane and its interaction and association with membrane proteins or DNA. Contributions on membrane based methods for protein crystallization and drug delivery are also encouraged.

06.20 Structural Enzymology (BioMac, Synchrotron)

Acknowledgement is made to the Canadian Institutes for Health Research, for partial support of this symposium

Session Organizer(s): Emil F. Pai, Univ. of Toronto, Canada (, Felix Vajdos, Pfizer Global Research and Development, USA (
Session Focus: Structures that give insight into enzyme mechanisms.
Invited Speakers:
Andrew Karplus, Oregon State Univ., "Glutathione reductase: probing catalysis at atomic resolution"
Shenping Liu, Pfizer Inc., "Structural basis for the catalytic mechanism of human phosphodiesterase 9"
Sine Larsen, ESRF, "Substrate recognition and catalysis of carbohydrate lyases"

06.21 Educational Outreach in Crystallography

Session Organizer(s): Cora Lind, Univ. of Toledo, Ohio (, Joseph Ng
Session Focus: Crystallography is becoming a more widely available and used tool in many research fields, however, the formal teaching of crystallography has not kept up with these rapid developments. Over the past few years, significant efforts have been made to develop crystallographic teaching methods that are appropriate for introducing material at the K-12 and undergraduate level. This session will share such teaching approaches, and demonstrate their feasibility through contributions by high school students and teachers who have been exposed to such teaching.
Invited Speakers:
Bernhard Rupp, Q.E.D. Life Sciences Discoveries, Inc. "Five years, 500 figures, and 1200 pages later: Tales from the crypt."


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