ACA2009 TORONTO SESSION LIST AS OF DECEMBER17, 2008
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, www.burnham.org/default.asp?contentID=539
David Dude, St. Jude Children's Research Hospital, USA www.stjude.org/schulman
01.05 Chromatin Remodeling (BioMac)
Session Organizer(s): Jinrong Min, Jean-François Couture (jean-francios.couture@uottawa.ca)
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 www.biochem.emory.edu/cgibin/people/detail_faculty?id=xcheng
Ronen Marmorstein, The Wistar Institute, USA www.wistar.org/marmorstein/
Rui-ming Xu, Dept. of Pharmacology, New York Univ., USA www.med.nyu.edu/people/xur02.html
Raymond C. Trievel, Dept. of Biological Chemistry, Univ. of Michigan, USA
www.biochem.med.umich.edu/?q=rtrievel
05.01 Cool Structures (Small Molecule)
Session Organizer(s): Peter Müller, MIT, Boston, MA (pmueller@mit.edu).
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".
06.02 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 smallscale 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 (wah@bcm.edu)
Session Focus: This session is intended to display new advances in structural techniques complementary to xray 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
06.05 Structure-based Drug Design (BioMac, Indust)
Session Organizer(s): Duncan McRee, Eddy Arnold (arnold@cabm.rutgers.edu)
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 Instrumentation - Sources, Optics, Detectors (BioMac, Synchrotron)
Sessions Organizer(s): Marc Allaire (allaire@bnl.gov), Craig Ogata (ogata@anl.gov)
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 http://www.gmca.anl.gov "Microdiffraction and studies
of radiation damage at GMCA"
Jerry Hastings, SLAC, USA http://lcls.slac.stanford.edu "Linac Coherent Light Source"
Clemens Schulze-Briese, SLS at PSI, Switzerland http://x06sa.web.psi.ch/, http://x10sa.web.psi.ch/,
http://sls.web.psi.ch/view.php/beamlines/px3/index.html, "New developments for macromolecular
crystallography at SLS"
Cristian Riekel, ESRF, France www.esrf.eu/UsersAndScience/Experiments/SCMatter/ID13/, "ID13 Microfocus
beamline at the ESRF"
Ronald Ruth, Lyncean Technologies Inc. USA www.lynceantech.com/index.html "Compact Light Source"
CLS, Canada www.lightsource.ca/ "The Canadian Light Source"
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 wellknown. 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, www.cup.uni-muenchen.de/ac/johrendt/index.html “Crystal chemistry
and superconductivity of (Ba1-xKx)Fe2As2 and related 122-compounds:
Taner Yildirim, NIST, USA, www.ncnr.nist.gov/staff/taner/ “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,
www.nims.go.jp/mana/members/principal_investigator/e_muromachi/index.html “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 (staples@chemistry.msu.edu)
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 www.bruker-axs.de
Victor Young, Univ. of Minnesota, USA www.chem.umn.edu/services/xraylab/
Vaclav Petricek, Institute of Physics of the AS CR, v. v. i., Czech Republic wwwxray.fzu.cz/xraygroup/www/xraygroup.html
06.09 Refinement, Refinement Software and Difficult Refinements (BioMac, YSSIG)
Session Organizer(s): Edward Collins (edward_collins@med.unc.edu), Peter Horanyi (magyar@virginia.edu)
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 http://cns-online.org/v1.21/
Garib Murshudov, CCP4, UK www.ysbl.york.ac.uk/~garib/refmac/latest_refmac.html
Paul Adams, Lawrence Berkeley Lab, USA http://pbd.lbl.gov/about/people/adams.htm
Gerard Bricogne, Global Phasing Ltd., UK http://www.globalphasing.com/
06.10 Would You Publish This?
(Small Molecule, Service, General)
Session Organizer(s): Carla Slebodnick (slebod@vt.edu)
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.
06.11 Cooperative Phenomena in Magnetic Materials
(Small Molecule, Service, General)
Session Organizer(s): Ovidiu Garlea, Neutron Scattering Science Division, Oak Ridge National Laboratory
(garlea@ornl.gov)
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, http://neel.cnrs.fr/spip.php?rubrique63&lang=en
“Chiral magnetic order in Fe based langasites”
Bruce D. Gaulin, Dept. of Physics and Astronomy McMaster Univ., Canada,
www.physics.mcmaster.ca/people/faculty/Gaulin_BD_h.html “Neutron Scattering From Geometrically
Frustrated Pyrochlore Magnets”
Despina Louca, Univ. of Virginia, USA, www.phys.virginia.edu/People/personal.asp?uID=dl4f “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”
06.15 Energy Related Materials (Materials, Powder)
Session Organizer(s): Ashfia Huq (ahug@ornl.gov)
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,
http://burgaz.mit.edu/ “Battery materials”
Steven McIntosh, Chemical Engineering, Univ. of Virginia, USA, http://faculty.virginia.edu/mcintosh/ “Fuel
cells”
George S. Nolas, Dept. of Physics, Univ. of South Florida, USA, http://shell.cas.usf.edu/~gnolas/
“Thermoelectric materials”
Craig Jensen, Univ. of Hawaii, www.chem.hawaii.edu/UH_Chem/faculty/Jensen2006/Research_Projects.htm
“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, (wangx@ornl.gov)
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, http://shelx.uniac.gwdg.de/ “Determination of Problem Structures Using SHELX”
Joseph Reibenspies, Dept. of Chemistry, Texas A & M Univ., USA www.chem.tamu.edu/xray “Quick & Dirty
Crystallographic Programs “Past, Present & Future?”
Brian H. Toby, Advanced Photon Source, Argonne National Laboratory, USA,
http://www.aps.anl.gov/Xray_Science_Division/Powder_Diffraction_Crystallography
06.17 Accuracy and Standards in Powder Diffraction (Industrial, Powder)
Session Organizer(s): Pamela Whitfield, NRC of Canada, Ottawa Canada (Pamela.Whitfield@nrc.gc.ca)
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 www.nist.gov
Arnt Kern, Bruker-AXS, Germany, www.bruker-axs.de “Instrumentation and Data Quality”
Ian Madsen, CSIRO, Australia, www.csiro.au “Comparison and Assessment of Diffraction Methods for the
Determination of Amorphous Content”
06.18 Ferroic & Multiferroic Materials (Materials, Neutron)
Session Organizer(s): Peter M. Gehring, NIST, (peter.gehring@nist.gov)
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 www.physics.rutgers.edu/~vkir/ “Electric field control of magnetism and
ferroelectricity in single crystals of multiferroic BiFeO3.”
SP.05 Buerger Award Symposium
08:15-09:00 Michael James, Univ. of Alberta, Canada http://xray.biochem.ualberta.ca/
“From Bacterial Serine Peptidases to the Mycobacterium tuberculosis Genome: A Forty Year Trek in Protein
Crystallography”
06.20 Structural Enzymology (BioMac, Synchrotron)
Session Organizer(s): Emil F. Pai, Univ. of Toronto, Canada (pai@hera.med.utoronto.ca), Felix Vajdos
Session Focus: Structures that give insight into enzyme mechanisms.
Invited Speakers:
Andrew Karplus, Oregon State Univ., http://biochem.science.oregonstate.edu/people/p-andrew-karplus
“Glutathione reductase: probing catalysis at atomic resolution”
Shenping Liu, Pfizer Inc., “Structural basis for the catalytic mechanism of human phosphodiesterase 9”
Sine Larsen, ESRF, http://www-ccs.ki.ku.dk/staff/sine.html “Substrate recognition and catalysis of
carbohydrate lyases”
06.21 Educational Outreach in Crystallography
Session Organizer(s): Cora Lind, Univ. of Toledo, Ohio (cora.lind@utoledo.edu), 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. www.ruppweb.org “Five years, 500 figures, and 1200
pages later: Tales from the crypt.”
TR01 Phase Transitions (ACA Transactions Symposium)
Session Organizer(s): Ross J Angel,Virginia Tech.( rangel@vt.edu)
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 www.physics.byu.edu/faculty/campbell/ “mechanisms and
symmetry aspects”
Simon Parsons, Univ. of Edinburgh, Scotland www.chem.ed.ac.uk/staff/academic/parsons.html
“High-Pressure Phase Transitions in Molecular Crystals”
Thomas Proffen, Los Alamos National Lab, USA www.lansce.lanl.gov/ “Local structure and crystallographic
phase transitions”
I. David Brown, McMaster Univ., Canada www.physics.mcmaster.ca/people/faculty/Brown_ID_h.html “Bond
Valence and Phase Transitions”
M. Dusek, Academy of Sciences, Prague, Czech Republic www-xray.fzu.cz/jana/jana.html “Incommensurate
phase transitions”
Diego Gatta, Univ. of Milan, Italy www.gp.terra.unimi.it/ “Phase transitions in microporous materials”
Manuel Perez-Mato, Univ. of Bilbao, Basque Country, Spain, www.cryst.ehu.es/ “Symmetry aspects of
structural phase transitions: ferroics and multiferroics”