ACA 1998 Meeting
July 18 - 23

TENTATIVE MEETING PROGRAM
as of May 12, 1998

ACA Transactions Symposium

Crystal Engineering - (to Abstracts)
This topic deals with designing new classes of molecular sieves which may have applications in catalysis, chemical separation, drug selection and materials science. Some references: M. J. Zaworotko (1997) Nature 386, 220-221; Brunet et al. (1997) J. Am. Chem. Soc. 119, 2737-2738; C.B. Aakeroy, Acta Cryst B53, 569-586 (1997). Organizers: Michael J. Zaworotko (Dean of Arts & Science, Univ. of Winnipeg, 515 Portage Ave, Winnipeg, Manitoba, R3B 2E9, Canada, Phone: (204) 786-9764, FAX: (204) 783-7981) and Robin D. Rogers (Dept of Chemistry, Univ. of Alabama, Tuscaloosa, AL 35487 0336, RDRogers@UA1VM.ua.edu, Phone: (205) 348-4323, FAX: (205) 348-9104). Proceedings from this symposium will be published as Volume 33 of the ACA Transactions.
Speakers include:
Tayhas Palmore (Cal. Davis)
Christer Aakeroy (Kansas State)
Jon Zubieta (Syracuse Univ.)
Sally Price (Univ. College, London)
John MacDonald (Univ. of N. Arizona)
Ray Davis (Texas)
Silas Blackstock (Alabama)
Bill Pennington (Clemson)
Abe Clearfield (Texas A&M)
George Ferguson (Guelph)
Len MacGillivray (Missouri)
G.R. Desiraju (Univ. of Hyderabad)
Bruce Foxman (Brandeis)
Thomas Steiner (Free Univ. Berlin)
Kumar Biradha (St. Mary's, Canada)

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1998 Workshops

All three workshops will be held on Saturday, July 18. Advance registration for workshops is recommended. Attendance may be limited. Workshop participants may pick their registration materials on Friday, July 17, in the Sheraton Hotel. Not all workshops will be held in the Sheraton Hotel. Details to follow.

Workshop I - WK01 - (to Abstracts)
Modeling Disordered Materials
Organized by the Amorphous Materials Special Interest Group. This workshop will bring together several of the leading practitioners of different approaches to generating models of disordered materials, some based purely on theory and some based on inverting experimental data. The talks will be presented more as tutorials than as late-breaking research reports. Organizer: Josef W. Zwanziger, jzwanzig@indiana.edu
Confirmed Speakers:
Robert McGreevy (Studsvik Neutron Research Laboratory, Sweden)
Philip Gaskell (Univ. of Cambridge, England)
Priya Vashishta (Lousiana State Univ.)
David Drabold (Ohio Univ.)


Workshop II - WK02 - (to Abstracts)
Riding the Fence between Large and Small Molecules: Current Approaches to the Solution and Refinement of Atomic and Near-Atomic Resolution Data
Jointly organized by the Continuing Education Committee, the Macromolecular special Interest Group and the Small Molecule Special Interest Group. Organizers: Cynthia V. Stauffacher, cyndy@gauguin.bio.purdue.edu, Douglas M. Ho, ho@chemvax.princeton.edu, and Jeanette A. Krause Bauer, jeanette.krause@uc.edu
Confirmed speakers include:
George Sheldrick (SHELX-97)
Russ Miller (Shake-n-Bake)
Tom Spek (Platon/Squeeze)
Rag de Graaff (Crunch)
Lynn Ten Eyck
Charles W. Carter, Jr.
Axel T. Bruner (Brunger)

Workshop III - WK03
Data Handling for Small Angle Scattering
Organized by the Small Angle Scattering Special Interest Group and the IUCr Commission on Small-Angle Scattering. Organizer: John D. Barnes, john.barnes@nist.gov
As the Small-Angle Scattering Community expands the need for increased attention to issues relating to the handling of SAS data is becoming apparent. The IUCr Commission on Small-Angle Scatering and the ACA Small-Angle Scattering Special Interest Group have therefore decided to convene a workshop to examine the current state of the art in this area. The panel will consist of John Barnes (NIST, USA), Malcolm Capel (NSLS, USA), Jan Skov Perdersen (Risoe, Denmark), and Dmitri Svergun (EMBL, Germany). The Topics discussed will include handling the raw data as it comes out of the experiment, reducing the data to commonly accepted forms, and analyzing it using both structural models and indirect transform methods. Preregistration is required for those who wish to participate. A tentative syllabus for the workshop is given below:

A. Data acquisition issues
A.1 Instrumentation issues
A.2 Formats for Acquiring data
A.3 Capturing Experimental Parameters
A.4 Calibration data
B. Data Reduction issues
B.1 Backgrounds
B.2 Unscattered primary beam
B.3 Sample cells
B.4 Applying Corrections
B.5 Calibration and scaling
B.5.a Q Scale calibration
B.5.b Absolute Intensity calibration
B.6 Error propagation
B.7 Portable data formats for interchange and visualization (e.g. NEXUS)
B.7.a Self-description
B.7.b Completeness
B.7.c Accessibility
C. Data Interpretation Issues
C.1 Data Input
C.2 Simulation
C.3 Fitting
C.4 Indirect Transform Methods
C.5 Resolution Effects
C.6 Estimating errors in the parameters
D. Software resources
D.1 Data Visualization tools
D.2 Modelling and simulation tools

(to Schedule)

Scientific Sessions

YOUNG SCIENTIST SIG SESSIONS - 01.00 -
Young Scientists Poster Highlight Session - 01.01 - (to Abstracts)
5 minute presentations from graduate students describing their poster presentations. Designed to offer greater exposure for the work of young scientists, and to provide graduate students with the experience of giving a brief talk at a national meeting. This will be an afternoon, full session (3 hours) and promoted in collaboration with several other SIGs (i.e. Small Molecule, Biological Macromolecule, Material Science, etc). Contact SIG Chair, Matt Redinbo, redinbo@u.washington.edu

Funding Your Research - Effective Grant Writing and Funding Opportunities
An evening session presented in collaboration with the Continuing Education Committee and the Small Molecule SIG. Representatives from the NIH, NSF and other funding agencies located in the greater Washington DC area will be invited to provide insight into the current funding atmosphere and helpful tips on writing effective grant applications. In addition, members of recent study sections involving crystallography will address the specific concerns of obtaining funding for work in the structural sciences.
Contact SIG Chair, Matt Redinbo, redinbo@u.washington.edu


SYNCHROTRON RADIATION SESSIONS - 02.00 -(to Abstracts)
Microcrystal Diffraction with Synchrotron Radiation - 02.02 - (to Abstracts)
Organizer: Angues Wilkinson, angus.wilkson@chemistry.gatech.edu
Confirmed Speakers:
J. Pluth - activities at APS, ESRF and in the lab
R. Harlow - experiences at APS
A. Kvick - overview of small crystal work at ESRF
W. Clegg - small crystal studies using a SMART system at Daresbury
R. Neder - work at ESRF and mounting small crystals in an SEM
P. Burns - very small crystals using area detectors in the lab


SMALL MOLECULE SESSIONS - 03.00 - (to Abstracts)
Access to Crystallographic Databases and the Internet - 03.01 - (to Abstracts)
Jointly organized by Service Crystallography SIG. Organizer: John Huffman, huffman@indiana.edu

Use of Neutrons and Synchrotron X-rays for Small Molecule Crystallography- 03.02 - (to Abstracts)
Organizers: Bryan Craven (Univ. of Pennsylvania), craven@vms.cis.pitt.edu and Jon Hanson (BNL)
Confirmed speakers include:
Arthur J. Schultz (Argonne Nat'l Lab)
Bryan C. Chakoumakos (Oak Ridge Nat'l Lab)
Angus P. Wilkinson (Georgia Inst. of Tech.)
Kathleen Barkigia (Brookhaven Nat'l Lab)
Robert W. Broach (UOP Res. Ctr)
Christopher Cahill (SUNY Stoney Brook)

Crystal Growth: Techniques and Mechanisms - 03.03 -(to Abstracts)
Organizer: Bart Kahr, kahr@chem.washington.edu.
Confirmed speakers include:
Mark Hollingsworth (Indiana Univ.)
Jennifer Swift (Univ. of Minnesota)
Ken Doxsee (Univ. of Oregon)

Funding Your Research - Effective Grant Writing and Funding Opportunities - 01.02
An evening session presented in collaboration with the Continuing Education Committee and the Young Scientist SIG. Representatives from the NIH, NSF and other funding agencies located in the greater Washington DC area will be invited to provide insight into the current funding atmosphere and helpful tips on writing effective grant applications. In addition, members of recent study sections involving crystallography will address the specific concerns of obtaining funding for work in the structural sciences.
(to Schedule)

SERVICE CRYSTALLOGRAPHY SESSIONS - 04.00
Publication & Presentation of Crystallographic Results - 04.01 - (to Abstracts)
Jointly organized by the Young Scientist SIG and the Continuing Education Committee. Organizers: Marilyn Olmstead, olmstead@indigo.ucdavis.edu, Matt Redinbo, redinbo@u.washington.edu and Jeanette Krause Bauer, jeanette.krause@uc.edu

Access to Crystallographic Databases and the Internet - 03.01 - (to Abstracts)
Jointly organized by Small Molecule SIG. Organizer: John Huffman, huffman@indiana.edu


AMORPHOUS MATERIALS SESSIONS - 05.00
Colloids and Gels - 05.01 - (to Abstracts)
Contact SIG chair, Joe Zwanziger, jzwanzig@indiana.edu
Confirmed Speakers:
Greg Beaucage (Univ. of Cincinnati)
Celia I. Merzbacher (Naval Research Lab)
Howard J.M. Hanley (NIST)
Norman Wagner
M. Agamalian

Surfaces, Interfaces and Films - 05.02 - (to Abstracts)
Contact SIG chair, Joe Zwanziger, jzwanzig@indiana.edu
Confirmed Speakers:
S.K. Sinha (Advanced Photon Source, Argonne National Lab)
G. Fletcher (Intense Pulsed Neutron Source, Argonne National Lab)
B. Ocko (National Synchrotron Light Source, Brookhaven National Lab)
Mike Regan

Non-Oxide Glasses - 05.03 - (to Abstracts)
Contact SIG chair, Joe Zwanziger, jzwanzig@indiana.edu
Confirmed Speakers:
Bruce Aitken (Corning Inc.)
Ralf Busch (Caltech)
Adrian Wright (Univ. of Reading)


MATERIALS SCIENCE SESSIONS - 06.00 - (to Abstracts)
Electronic Materials - 06.01 - (to Abstracts)
Organizers: David Cox, cox@bnlx7a.nsls.bnl.gov and Winnie Wong-Ng, wongng@tiber.nist.gov
Recent years have seen significant advances in research on numerous technologically important electronic materials that exhibit extraordinary properties. These state-of-the-art materials include superconductors, giant magneto resistant materials, ferroelectrics, magnetic materials, microwave dielectrics, ionic conductors, semiconductors, optical and thermoelectric materials. An understanding of the interplay between crystallography and crystal chemistry is often critical to interpreting the complex chemistry and the remarkable behavior
of these materials. Advances in laboratory x-ray, synchrotron, neutron and electron diffraction technologies have provided us with powerful tools for elucidating many important structural features. We hope to provide a vigorous forum to discuss the progress and developments in these material areas (in single crystals, polycrystalline or thin film forms), and the applications of the various diffraction tools.
This will be a one-day meeting (two sessions) co-sponsored by the Materials, Synchrotron and Neutron SIG. Additional oral presentations will be selected from contributed abstracts.
Confirmed Speakers:
Eugene Antipov (Moscow State Univ.)
Peter Davies (Univ. of Pennsylvania)
Patrick Woodward (Brookhaven National Laboratory)
Charles Torardi (Dupont Central Research and Development)
Gerald Roberts (George Mason Univ.)
Brian Sales (Oak Ridge National Laboratory)
Douglas Buttrey (Univ. of Delaware)

(to Schedule)
FIBER DIFFRACTION SESSIONS - 07.00 - (to Abstracts)
The State of the Art in Fiber Diffraction - 07.01 - (to Abstracts)
Organizer: Gerald Stubbs, gerald%mobv01@ctrvax.vanderbilt.edu and Wade Adams, adamsww@ml.wpafb.af.mil
Synchrotron sources, new software, and developments in fiber diffraction theory have dramatically changed fiber diffraction in recent years. The session will include speakers focussing on both methodology and recent results, including biological macromolecules and synthetic polymers.
Confirmed Speakers:
Richard Denny (Daresbury Laboratory, UK)
Tom Irving (Illinois Ins. of Tech. and Biophysics Collaborative Access Team, Advanced Photon Source, Argonne)
David Grubb (Cornell Univ.)
Gerald Stubbs (Vanderbilt Univ.)
Dan Kirschner (Boston College)
S. Baskran (Purdue Univ.)
R. Chandrasekaran (Purdue Univ.)
Lee Makowski (Florida State Univ.)


SMALL ANGLE SCATTERING SESSIONS - 08.00 - (to Abstracts)
Combining Scattering Methods with Diffraction and NMR to Solve Complex Problems - 08.01 - (to Abstracts)
Jointly organized with the Neutron Scattering SIG. Organizers: Jill Trewhella, jtrewhella@lanl.gov and Sol M. Gruner, sol@bigbro.biophys.cornell.edu
Confirmed Speakers:
Sebastian Doniach (Stanford Univ.) "Time-Resolved Studies of Protein Folding"
Roland May (Institut Laue Langevin) "The Solution Structure of GroES/GroEL"
Jinkui Zhao (Los Alamos National Laboratory) "The Quaternary Structure of the cAMP-Dependent Protein
Kinase"

Modeling Small Angle Scattering Data - 08.02 - (to Abstracts)
Organizers: Jill Trewhella, jtrewhella@lanl.gov and Sol M. Gruner, sol@bigbro.biophys.cornell.edu
Confirmed Speakers:
Dmitri Svergun (European Molecular Biology Laboratory, DESY) "Small-Angle Scattering Data Analysis for the General User"
Norman Berk (NIST) "Model Independent Approaches to Analyzing Surface Biological Structures"
Jan Skov Pedersen (Risoe National Laboratory) "Monte Carlo Simulation Methods in Modellng Polymers and Polymer-like Micelles"


NEUTRON SCATTERING SESSIONS - 09.00 - (to Abstracts)
New Directions in Neutron Scattering Instrumentation for Protein and
Membrane Crystallography - 09.01 - (to Abstracts)
Organizers: Bob Von Dreele,vondreele@mist.lansce.lanl.gov and Benno Schoenborn, schoenborn@lanl.gov
This session will present recent accomplishments in neutron diffraction investigation of proteins and membranes and will present technical advances in neutron crystallography that promises to reduce data collection times manifold. It will also include a round table discussion , chaired by Jim Sacchettine, entitled "Neutron Diffraction in Structural Biology - Where do we go from Here?"
Confirmed Speakers:
Bob Von Dreele (LANL) Powder diffraction for proteins?
Chuck Majkrzk (NIST) Reflectometry
Nobuo Niimura (JAERI, Japan) Image Plate Neutron Protein Crystallography
Venki Ramakrishnan (Univ. of Utah) Deuterated Proteins
Paul Langan (Ill, France) Membrane Structures
Trevor Forsyth (Univ. of Keele, UK) DNA
Benno Schoenborn (LANL) Protein/Membrane Crystallography with Spallation Neutrons
Peter Timmins, I11
D. Clemens

Combining Scattering Methods with Diffraction and NMR to Solve Complex Problems - 08.01 - (to Abstracts)
Jointly organized with the Small Angle Scattering SIG. Organizers: Jill Trewhella, jtrewhella@lanl.gov and Sol M. Gruner, sol@bigbro.biophys.cornell.edu
Confirmed Speakers:
Sebastian Doniach (Stanford Univ.) "Time-Resolved Studies of Protein Folding"
Roland May (Institut Laue Langevin) "The Solution Structure of GroES/GroEL"
Jinkui Zhao (Los Alamos National Laboratory) "The Quaternary Structure of the cAMP-Dependent Protein
Kinase"

(to Schedule)
GENERAL INTEREST GROUP - 10.00 - (to Abstracts)
General Interest Group Symposium - 10.01 - (to Abstracts) and 10.02 - (to Abstracts)
Organized by Carol Brock, cpbrock@ukcc.uky.edu
The Constitution of the General Interest Group specifies that "oral presentations shall be selected competitively from regular unsolicited ACA meeting abstracts that are designated by authors as candidates for a GIG sponsored oral session". The Chair hopes that there will be at least one session composed of highly original and/or interdisciplinary talks on subjects she cannot now imagine.
The GIG would also be interested in putting together a session on different ways of thinking about crystal architecture and/or crystal nucleation and growth. The dominant interactions between packing units in macromolecular, small-molecule, inorganic, and network structures are not the same. Space-group frequencies differ. The schematic representations used to present structural results vary. Rational design of three-dimensional assemblies (i.e., crystals) requires different approaches. What might crystallographers working with different types of materials learn from one another? Abstracts on these general subjects would be welcome.


BIOLOGICAL MACROMOLECULES SESSIONS - 11.00 - (to Abstracts)
Membrane Proteins - 11.01 - (to Abstracts)
Organizer: Cynthia Stauffacher, cyndy@gauguin.bio.purdue.edu

Hot New Structures - 11.02 (via e-mail submission) - (to Abstracts)
Organizer: Osnat Herzberg, osnat@carb.nist.gov
All speakers for this session will be drawn from submitted abstracts.

Direct Methods Phasing of Macromolecules - 11.03 - (to Abstracts)
Half-day + session. Organizer: Suzanne Fortier, fortiers@post.queensu.ca
Direct methods have made remarkable headway, in recent years, in tackling macromolecular structures. Shake-and-bake and the SHELX "half-baked" approaches are dazzling us with their successful ab initio determination of larger and larger proteins. Direct methods is joining forces with other phasing techniques, such as MAD and electron microscopy, to tackle increasingly complex structures. The session will provide an overview of the state-of-the art in direct methods phasing and a preview of the many new achievements to come.
Confirmed speakers:
Herbert Hauptman (Hauptman-Woodward Institute)
Lynne Howell (Hospital for Sick Children)
Chris Gilmore (Univ. of Glasgow)
Alberto Podjarny (Univ. Louis Pasteur)
George Sheldrick (Univ. of Goettingen)
Janet Smith (Purdue Univ.)
Martina Schaeffer (Univ. of Goettingen)
Charles Weeks (Hauptman-Woodward Inst.)
Additional speakers will be selected from the contributed abstracts.

Structure-Based Drug Design - 11.04 - (to Abstracts)
Organizer: Howard Einspahr, einspahr@bms.com
Confirmed Speakers include:
Wim Hol (Univ. of Washington) "Structure-Based Drug Design for Tropical Diseases: Malaria, Trypanosomiasis, Leishmaniasis, and Cholera"
Ming Luo (Purdue Univ.) "Structure-Based Inhibitors of Influenza Virus Neuraminidase"
Paula Fitzgerald (Merck Research Laboratories) "HIV Protease"
Sherin Abdel-Meguid (SmithKline Beecham) "Applications of Structure-Based Drug Design: Lessons Learned"
Ossama El-Kabbani

Crystal Growth - 11.05 - (to Abstracts)
Organizer: Gary Gilliland, gary.gilliland@nist.gov

CCD Detectors - 11.06 - (to Abstracts)
Jointly organized by Biological Macromolecules and Apparatus and Standards Committee.
Organizers: Cele Abad-Zapatero, abad@mozart.pprd.abbott.com, Ethan Merritt, merritt@u.washington.edu and Bernie Santarsiero, bds@neuron1.berkeley.edu
Half-day session 3.5 hours.
Availability of high-brilliance X-ray sources at synchrotrons and intense, well collimated in-house X-ray beams, has driven detector technologies towards systems requiring shorter exposures and faster readout times. CCD detectors are not exotic pieces of hardware anymore, but rather normal technology in both the small-molecule and macromolecular areas of crystallography. The session is intended to provide an overview of the technical specifications of the available hardware instruments as well as the various software tools available. Experienced CCD detector users will be among the panel of speakers.
Confirmed co-chairs:
Part 1. Hardware: Chair, Edwin Westbrook (Argonne National Laboratory)
Hardware manufacturers to discuss the technical specifications
of their instruments.
Part 2. Software: Chair, Andrew Howard (Illinois Inst. of Technology)
Software constraints and options.

Computational Methods - 11.07 - (to Abstracts)
Organizer: Eric de La Fortelle, eric@mrc-lmb.cam.ac.uk
The rapid pace of progress in the acquisition of ever-more precise crystallographic data has recently prompted a renewed interest in improved algorithms to help solving macromolecular structures. At the same time, a massive increase in computer speed and memory has made it possible to tackle problems of phasing and refinement by more sophisticated statistical methods. This session will look into recent developments, pointing towards an approach of crystallographic computing that is both more automated and user-friendly to the non-specialist, and that extracts the most from the available data with minimal model bias.
Confirmed speakers:
Axel Brunger (Yale Univ.)
Gerard Bricogne (MRC, Cambridge, UK)
Anastassis Parrakis (EMBL, Grenoble, France)
Julie Wilson (York Univ., UK)
Isabel Uson


Problem Structures - 11.08 - (to Abstracts)
Organizer: Marvin Hackert, m.hackert@mail.utexas.edu
This session will feature interesting structures that have had some unusual twist or hurdle to overcome in the structure determination process.
Tentative speakers:
Hazel Holden, Carbamoyl phosphate synthese
Additional speakers to be selected from the contributed abstracts.
(to Schedule)

SPECIAL SESSIONS

Fankuchen Memorial Award

To recognize contributions to crystallographic research by one who is known to be an effective teacher of crystallography. There are no geographic or age restrictions. The honoree delivers a lecture to the Association and at the recipient's home institution. The Award consists of $2,000 and travel expenses to attend the ACA Meeting. Awarded every three years. Established in 1971 in memory of Dr. I. Fankuchen, Professor of Physics at the Polytechnic Institute of Brooklyn from 1942 to 1964.

50th Anniversary of the IUCr Symposium (to Abstracts)
An IUCr50 symposium is an afternoon or morning session at the 1998 meetings of the Regional Associates ACA, AsCA and ECA, sponsored by the IUCr to celebrate its 50th anniversary. It consists of 4 lectures of 35 to 45 minutes. The symposium chair will be Professor E.N. Baker, President of the IUCr. One of the four lectures will be about the history of the IUCr in relation to crystallography, the other three will have a bio, a chemical and a physical flavor respectively. The Executive Committee acts as the Program Committee for the symposia. Organizer: Henk Schenk, schenk@chem.uva.nl
Confirmed speakers:
Louise Johnson (Univ. of Oxford, UK)
G.R. Desiraju (Univ. of Hyderabad, India)
Ian Robinson (Univ. of Illinois at Urbana, US)
Durward Cruickshank (UMIST)

ACA Public Service Award
ACA Public Service Award to the Honorable George E. Brown, Jr. of California
The 1997/98 ACA Public Service Award goes to Representative George E. Brown, Jr. (D-California) for his very effective service in the cause of science. A graduate of UCLA in Industrial Physics, Brown has been active in science and environmental issues during his more than 30 years in the House of Representatives. He has been a member of the Science Committee since 1965 and is the Ranking Democratic Member of the Committee.
Rep. Brown has been a strong supporter of government funding for scientific research and space exploration. He led efforts in the mid-1960s and again in 1979 to restructure and strengthen the National Science Foundation. He has also sought to open channels of communication between science and government policy-makers by participating in the establishment of the Office of Science and Technology Policy, and the Office of Technology Assessment.
As a concerned and articulate environmentalist, Brown championed the establishment of the Environmental Protection Agency. He has been concerned with carcinogenic pesticides in the food supply, hazards of burning fossil fuels, destruction of the ozone layer and global warming. He calls for a balance between population growth and the use of resources, sustainable development for all members of the world community.

SOCIAL PROGRAM

Opening Reception
Saturday, July 18, 8:00pm in the Hyatt Regency Ballroom

Young Scientists Mentor-Mentee Dinner
A yearly tradition of the YSSIG, this evening event pairs up a few younger researchers with one more established scientist for an informal dinner and conversation.

Midweek Mixer
Monday, July 20, 8:00pm. Another yearly tradition of the YSSIG, this evening food and drink event is intended for all meeting participants and provides a social event for the middle of the meeting week.

Annual Banquet
Wednesday, July 22. Reception 6:30pm, Dinner 7:30pm. Annual Banquet Dinner with presentation of Pauling Prizes, Oxford Cryosystems Prize and Past President Address. Tickets are $25.00 for registered Students and $50.00 for all others.

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