American Crystallographic Association

Call for Papers and Meeting Information

1997 Annual Meeting

St. Louis, Missouri

July 19 - 25

DEADLINES

Abstract - March 7, 1997

Student Travel Grant - March 7, 1997

Advance Registration - June 1, 1997

Hotel Reservations - June 30, 1997

Tour Reservations - July 7, 1997

PROGRAM CHAIR

LOCAL CHAIR

REGISTRAR

MEETING FORMAT

The meeting will begin with workshops on Saturday, July 19, followed by lectures and poster sessions from Sunday, July 20 to Friday, July 25. This expands the typical ACA meeting by one day, but allows for fewer parallel sessions and recognizes the fact that most who are flying to the meeting have to arrive on Saturday, due to the airlines' pricing structure. As an experiment, there will be no mid-week excursion. However, a series of tours, ostensibly for accompanying guests but available to all meeting participants, have been arranged. The banquet will be retained in the program.

REGISTRATION

All attendees, including invited speakers, must register. All registered participants will receive a conference bag and materials, including a conference badge securing admission to the Opening Mixer, Wednesday Awards Reception, and the exhibition. Conference badges for scientific registrants will also secure admission to the scientific sessions. General registration will begin on Saturday, July 19, in the Hyatt. Participants with special needs arising from disabilities are invited to contact the Registrar to discuss appropriate accommodations.

REGISTRATION FEES

Lower fee is applicable if received by June 1. After June 1, higher fees apply.

Regular Member - $205/$275

Retired Member - $ 75/$ 75

Student Member - $ 75/$ 85

Non-member* - $275/$345

Student Non-member* - $105/$120

Accompanying - $ 50/$ 60

One-day Member - $130/$200

One-day Non-member - $175/$245

Advance registration forms must be postmarked on or before June 1, 1997, to be eligible for reduced registration fee. On site registration will be accepted at the higher rate. Registrations received via fax must include credit card payment. * The difference in member and nonmember fees can be applied to new ACA membership for 1997 if an application is submitted along with the registration form and payment.

PAYMENT

Payment of fees must accompany all registration forms. All payments must be in U.S. dollars. Payments may be made with VISA or MasterCard or U.S. checks drawn on a U.S. bank. Pur chase orders will not be accepted. Fees for workshops, excursions and banquet are separate from the registration fee but should be included in the total payment.

CANCELLATION POLICY

Cancellations and requests for refunds should be made in writing to the Registrar. For cancellations received before June 1, 20% of the total remittance will be deducted; after June 1 and before June 20, 50% of the total remittance will be deducted. Fees will not be refundable after June 20, 1997.

TRAVEL GRANTS

Limited funds are available to help students in attending the 1997 meeting by contributing toward travel and related expenses. Preference will be given to those presenting a paper. Interested students should return the application form on page 17 to ACA headquarters no later than March 7, 1997.

WORKSHOPS - SATURDAY, JULY 19

There will be three workshops this year. All three will be held on Saturday, July 19, in the Hyatt Meeting Rooms. Registration for workshop attendees will begin at 7:30am on Saturday morning. See page 4 for complete details.

Workshop I - Measuring Electron Density Distributions. Full day workshop. Sponsored by the Continuing Education Committee. Organized by Fred Ross, Committee Chair.

Workshop II - A Decade of Structure-Based Drug Design - What Have We Learned, Where Are We and Where Are We Going? Full day workshop. Organized by Sherin S. Abdel-Meguid, Committee Chair '97. Registration is $50 for students and $60 for all others.

Workshop III - Research Opportunities at Third Generation Synchro tron Sources. Half day workshop organized by Joel Oliver. Registration is $25 for students and $30 for all others.

ACA AWARDS

Three ACA Awards, Buerger, Pattterson and Warren, will be presented in a special session on the afternoon of Wednesday, July 23. There will be no other scientific sessons scheduled during this time. A reception honoring the awardess will follow.

MEETING SITE

The 1997 Annual Meeting of the American Crystallographic Association will be held Sunday, July 20 to Friday, July 25 in St. Louis, Missouri. Pre-meeting workshops will be on Saturday, July 19. The meeting will be self-contained at the Hyatt Regency Hotel, located in historic Union Station in downtown St. Louis. The entire meeting space of the hotel will be in use by the ACA for workshops, lectures, poster sessions, and exhibits. It is also anticipated that the majority of participants will elect to stay at the Hyatt.

Union Station, which celebrated its centenary last year, was the main rail station for the city until

1978. After being vacant for 7 years, the station was renovated in 1985, preserving much of the original architecture, and now encompasses a small shopping mall, a number of restaurants, and the hotel/conference facility.

SOCIAL PROGRAM

The Opening Mixer will be held at 7.00 pm on Saturday, July 19, in the 19th century Grand Hall of Union Station, which retains much of its original splendour. The YSSIG mentor-mentee dinner will take place on the evening of Sunday, July 20 and the YSSIG mixer (sponsored in part by Charles Supper Company) will be on Tuesday, July 22 beginning at 7.30pm (location to be announced). What is the mentor program? The mentor program will match up 4-5 neophytes with an experienced crystallographer for a couple of hours of delightful informal dinner conversation. It is a chance for students and post-docs to meet senior researchers and other junior researchers in their field of inter est in a comfortable setting. Similarly, senior researchers have an opportunity to meet new people entering their field. The mentor program is intended to break the ice and foster more extensive interactions between people representing different research groups at the other social events during the meeting. How do I determine if I am a mentor or mentee? The ultimate determination is up to the individual participant. Typically students and junior post-docs qualify as mentees, while senior researchers and faculty are potential mentees. Opting to be a mentor simply means that you will be acting as host to the group and are responsible for starting conversation. Remember these are infor mal groups and the classification scheme is simple; an attempt to distribute the more senior partici pants evenly through the groups. The Awards lectures on the afternoon of Wednesday, July 23, will be followed by a reception to honor the awardees. Thursday, July 24 will feature the Annual Ban quet, with pre-dinner drinks at 6.30 pm and the banquet itself from 7.30-10.00pm. The banquet will be held at the Hyatt. Banquet tickets will cost $50; this is separate from the registration fee. As an experiment this year, there will be no formal meeting excursion. However, participants can sign-up for the excursions planned as part of the Accompanying Guests Program.

RESTAURANTS AND ACTIVITIES IN ST. LOUIS

The Hyatt Hotel is within walking distance (or a short ride on MetroLink) of downtown restaurants, the sports stadia, and the Mississippi riverfront, where the Gateway Arch, St. Louis's primary land mark, and Laclede's Landing (nightclubs, restaurants, and riverboat gambling) are located.

Also minutes away from the Hyatt by MetroLink is nearby Forest Park, site of the 1904 World's Fair, which houses the Art Museum (built for that World's Fair), the Missouri History Museum,

Science Center, Zoo, as well as public golf courses and open-air opera-theatre. Shuttle buses (cost $1) also provide transportation between these attractions. All public transportation is run by Bi-State Transit (http://www.bi-state.org).

St. Louis is a city of interesting neighborhoods and does not have all of its restaurants and nightlife located in the downtown area. These neighborhoods are certainlly worth visiting. Prime examples include the Central West End and the U. City Loop, where there are a number of cafes and ethnic restaurants, and live music can be heard. The historic Soulard district of the city, just south of down town, is the site of the first French settlement and probably the oldest residential district of the city. It also boasts a number of restaurants, and is known for its blues music. A little further afield is Clayton, the County seat of St. Louis County, where a good selection of restaurants can be found, and in the city, the South Grand Boulevard District, site of a cluster of Asian restaurants.

TRAVEL

By air: land at Lambert International Airport, which lies NW of the city in St. Louis county, about 15 miles from the Hyatt hotel. A taxi from the airport costs ca. $20, but the most cost-effective means of getting to the Hyatt Hotel is to use the light rail system, MetroLink, which departs from the airport main terminal. MetroLink costs $1 for a one-way ticket (available from vending machines near the station inside the terminal) and travel time from the airport to the hotel is ca. 20 mins. The Union Station stop is ca. 100 yards from the Union Station mall, where the Hyatt is located. All major rental car companies are also represented at the airport.

By car: The Hyatt Hotel is located on Market St. at the intersection of 18th St. in downtown St. Louis. It is ca. 1 mile from Interstates 44, 55, 70, and 64/40. (If driving from the airport, take I-70 east, then I-170 south, then I-64/Highway 40 east to the Union Station exit).

ACCOMPANYING GUESTS PROGRAM

Spouses and other family members and guests may register in advance. Use the regular registration form and add the name of your guest(s) in the appropriate space, as you wish it to be printed on the badge. The accompanying member registration fee includes admission to all receptions and the exhibits; it does not include admission to the scientific sessions.

For an opportunity to see some of the historic and cultural sites of the St. Louis area, a series of tours has been organized by a local tour company, IMM-ST. Louis. The tours are also available to meeting participants registered for the scientific sessions. Five tours are available depending upon enrollment as follows:

Sunday, July 20, 11am-3pm: Historic St. Charles ($15). Browse among craft, antique and specialty shops on the cobblestone streets of old St. Charles on the Missouri river.

Monday, July 21, 9am-1pm: Introduction to St. Louis ($18). An overview of St. Louis and its history. Drive through some of the city's older neighborhoods and visit St. Louis Cathedral and the Missouri Botanical Gardens.

Tuesday July 22, 9am-4pm: Missouri Wine Country ($43). Drive through the rolling hills to the Daniel Boone home and Boonesfield Village. Then on to picturesque Augusta and the 19th Century Mount Pleasant winery, maker of some of Missouri's best wines.

Thursday July 24, 9.30am-1pm: 1904 World's Fair Revisited ($15): A morning in Forest park, site of the 1904 World's Fair. Visit the History Museum, and have a private tour of the Art Museum.

Thursday July 24, 1.30pm-4.30pm: Cahokia Mounds ($16). Visit the site of the largest prehistoric Indian City north of Mexico; on the United Nations list of World Heritage sites.

To guarantee a place on any of these tours it will be necessary to register in advance (before July 7) using the Tour Registration Form provided. Tours will only go ahead if a minimum of 35 people register IN ADVANCE. On Sunday, July 20, 9-11am, a tour representative of IMM-ST. Louis will be available to meet with all those interested in hearing more about the tours. Refreshments will be provided and there will be an opportunity to register for tours on which spaces are still available at this time.

ACCOMMODATIONS

The Hyatt Regency Hotel at Union Station is the meeting headquarters. A large block of rooms has been reserved and it is anticipated that ACA participants will occupy most of the hotel. All room rates are $96.00 + local taxes (14.1%) per room per night. Rooms with one or two beds are available, and a small number of roll-away beds is available for triple occupancy.

INSTRUCTIONS FOR RESERVATIONS

1. Reservations must be received at the Hyatt Regency St. Louis by June 30, 1997. The block of rooms reserved for the ACA meeting will be released on June 30, 1997. After this date, rooms will be subject to availability and at standard rates (ca. double the convention rate).

2. Confirmation of your reservation will be sent to you directly by the hotel within 30 days of receipt of your request. The Hyatt Regency St. Louis will acknowledge receipt of your request and deposit.

3. Reservations must be accompanied by a one night's stay deposit (i.e. cost of room + tax). Ac ceptable means of deposit include check, money order, American Express, MasterCard, Visa, Diners Club, or Discover Card. State and local taxes in St. Louis are 14.1%

4. Rooms will be assigned on a first-come, first-served basis. Room type requests are subject to availability.

5. In the event that a guaranteed reservation is not cancelled by 6.00pm on your arrival date, one

night's room and tax will be deducted from your deposit or billed through your credit card.

6. Any changes or cancellations should be made through the Hyatt Regency Reservations Depart ment at (314) 231-1234.

7. In the case of the Hyatt Regency St. Louis being sold out a Hyatt Reservation agent will contact you to help you make reservations at a nearby hotel.

SCIENTIFIC SESSIONS AND WORKSHOPS

Workshop I

Measuring Electron Density Distributions

Full Day Workshop. Organizer: Fred Ross (U. of Missouri-Columbia) ross@reactor.murr.missouri.edu

The procedures for fitting non-spherical atomic scattering functions to X-ray diffraction data are now relatively well established and several computer programs (not all unfriendly) are available for model fitting. In particular the XD package (a product of the Free University-Berlin group with a subsidy from a consortium of researchers in the field) provides all the requisite programs. Applica tions of non-spherical models to a wide variety of crystallographic problems are developing rapidly - especially in Europe. This workshop is designed particularly to attract newcomers into the field and to provide some examples of new directions for application of the models. Details of data acquisi tion, reduction and model construction will be covered as well as methods for extracting physical information (dipole moments, local charges and other electrostatic properties) from the data. A regular meeting session from the Small Molecule SIG provides advanced information and future directions of Charge Density Analysis. Registration for this workshop is $50 for Students and $60 for all others.

Topics to be covered include

· Sample Selection, Preparation and Investigation

· Use of High-Speed Detector Systems

· Synchrotron Sources

· Least Squares Models

· Extracting Electrostatic Properties

· Modeling Transition Metal Complexes

· Interaction Densities

· The XD Computer Program Package

Workshop II

A Decade of Structure-Based Drug Design - What Have We Learned, Where Are We & Where Are We Going ?

Full Day Workshop. Organizer: Sherin S. Abdel-Meguid (SmithKline Beecham)

Sherin_s_abdel-meguid@Sbphrd.com

Since the early eighties considerable effort has been devoted in industry and academia to the struc ture-based design of drugs. All major drug companies and many smaller pharmaceutical and bio technology firms have established protein crystallography groups. Much has been done to develop new computational algorithms to aid in the structure-based design of novel molecules Many chem ists have embraced the structure-based design approach. Several pharmaceutical companies that emphasize rational and structure-based approaches in the discovery of new drugs have been estab lished. A decade or so later, it is time to look back to see what we have learned, and how we apply the lessons learned to ensure greater success in the 21st century. In this workshop invited experts in the field and meeting participants will provide a look at the past, present and future of structure -based design. Invited experts will include crystallographers, computational chemists and medicinal chemists. Meeting participants will be encouraged to share their views in one or more discussion forums. Registration for this workshop is $50 for Students and $60 for all others.

Workshop III

Research Opportunities at Third Generation Synchrotron Sources

Half-day, afternoon workshop. Organizer: Joel Oliver (Procter & Gamble) oliver.jd@pg.com

Third generation synchrotron (SR) sources refer to those dedicated radiation sources (The Advanced Light Source and the Advanced Photon Source in the U.S., the European Synchrotron Research Facility in France, and Spring-8 in Japan) that have been specifically designed to utilize insertion devices. Due to their unique design, these new SR sources provide radiation of unparalleled bril liance, collimation and time-structure. These technical capabilities enable many new areas of X-ray research. The workshop will provide the audience with a broad overview of these exciting, research opportunities. Representatives and users from each of the third generation SR sources will describe their research programs. The topics to be covered will include time-resolved X-ray crystallography, materials characterization, X-ray lithography, X-ray microscopy, and EXAFS. Registration for this half-day, afternoon workshop is $25 for Students and $30 for all others.

ACA TRANSACTIONS SYMPOSIUM

Structural Informatics

Full day symposium organized by Helen Berman , Dept. of Chemistry, Rutgers U., PO Box 939, Piscataway NJ 08855-0939. Ph: (908) 445-4667, Fax: (908) 445-5958, berman@dnarna.rutgers.edu and Gary Gilliland, CARB, 9600 Gudelsky Dr., Rockville MD 20850. Ph: (301) 738 - 6262, Fax: (301) 738-6255, gary@ibm3.carb.nist.gov.

As information about biological molecules increases at a rapid rate, new methods have evolved for archiving, validating and mining that information. The full day symposium will give an overview of the archival databases, the methods for working with information in the databases, and the ways in which these data are used to predict macromolecular structures.

The Archival Macromolecular Databases - Gary Gilliland, Chair

Each speaker will give a brief overview of a database. The databases represented will be

·Cambridge Structural Database - Frank Allen (Cambridge Data Centre)

·Protein Data Bank - Joel Sussman (Brookhaven National Lab)

·Nucleic Acid Database - Helen Berman (Rutgers U.)

·Biological Macromolecule Crystallization Database - Gary Gilliland (CARB)

In addition, the relationship of macromolecular CIF to these databases will be discussed by Paula Fitzgerald (Merck Research Labs).

Methodologies and Structure Prediction - Helen Berman and John Moult, Co-Chairs

Speakers

Phil Bourne (UCSD/SDSC) - What does Database Federation Mean to Crystallography?

Shoshana Wodak (Free U. of Brussels) - How are Protein Structures Validated?

Janet Thornton (U. College) - Protein Structure Data: A Mine of Information

Garland Marshall (Washington U.) - Prediction of Affinity using Heuristics from Structures of Complexes

Sean Eddy (Washington U.) - Remote Sequence Relationships

Macromolecular Techniques and Structures Sessions

Ultra High Resolution Structures and Cryocrystallography

Half-day session organized by the Biological Macro molecules SIG. Organizers: Ashley Deacon, ash@foredec.bio.cornell.edu and Eddie Snell eddie.snell@msfc.nasa.gov

This session will cover the progress being made in the field of ultra-high resolution X-ray crystallog raphy. Topics covered will include improved data collection strategies by optimizing freezing proto cols and maximizing the signal to noise for weak data, potential phasing strategies, ultra-high resolu tion case studies, the role and application of ultra-high resolution structures and their requirements with regard to databases.

Partial List of Speakers

Wim Hol (U. of Washington)

Martha Teeter (Boston College)

Sean Parkin (Lawrence Livermore National Lab)

Tsu-Yi Teng (U. of Chicago)

Nucleic Acids and Protein/Nucleic Acid Complexes

Half-day session organized by the Biological Macromolecules SIG. Organizer: Craig Kundrot, kundrot@mmol.colorado.edu

The session will cover RNA and DNA structures, both alone and complexed with proteins. Special emphasis will be devoted to RNA structures, a field that is growing very rapidly and producing insights into many biological systems. RNA structures will range in size from oligonucleotides containing non-canonical features to the 160 nucleotide P4-P6 domain of the Group I ribozyme. A second area of emphasis will be how nucleic acid structure changes upon complexation to a protein. Crystallographic methods and biological applications will be among the topics.

Preliminary List of Speakers

Steve Schultz (U. of Colorado) - Structure of the O. nova telomere binding protein complexed with ssDNA

Computational Methods

Half-day session organized by the Biological Macromolecules SIG. Organizer: Tom Terwilliger, terwill@prov2.lanl.gov

The session will cover a wide range of aspects of macromolecular structure determination, from ab initio phasing, finding heavy atoms and molecular replacement to refinement.

Preliminary List of Confirmed Speakers:

Eric de la Fortelle - "Better Phasing with Less Signal in the MIR and MAD Methods using SHARP"

Macromolecular Crystal Growth

Half-day session organized by the Biological Macromolecules SIG. Organizers: George DeTitta, detitta@vardaman.hwi.buffalo.edu and Joe Luft, luft@hwi.buffalo.edu

The organizers are pleased to announce that Madeleine Ries-Kautt, C.N.R.S. Gif-sur-Yvette, and Marc Pusey, NASA Marshall Space Flight Center, will deliver extended keynote lectures during the session. Dr. Ries-Kautt will introduce the topic and describe an approach to crystal growth in terms of its basic physical chemistry in solution; Dr. Pusey will critically review the results of growth experiments in a microgravity environment. In addition, the input of many SIG members has been used to identify two topics upon which the remainder of the session will focus:

· Rational use of site-directed mutagenesis to engineer protein-

protein contacts that foster crystallization.

· The special problems of membrane-bound protein crystallizations.

Additional speakers are currently being identified.

Laue/Time Resolved Methods and MAD Phasing

Half-day session organized by the Biological Macromolecules SIG. Organizers: Keith Moffat, moffat@cars.uchicago.edu and Craig Ogata, ogata@bnlls3.nsls.bnl.gov

The session will cover the techniques of Multi-Wavelength Anomalous Dispersion (MAD) Phasing as well as static and time resolved Laue. The MAD contributions will cover the growth of the method through examples of the use of seleno-methionine and techniques for incorporation of other anomalous scatterers, the various approaches to extracting phase information and possibly, new beamline development.

The Laue contributions will have the following scope:

Acquisition of accurate, complete Laue data set

Design of a time-resolved experiment

· reaction initiation

· synchronisation of experimental components

· minimization of systematic errors

· analysis and presentation of time-resolved data

Examples of successful time-resolved experiments

· slow, monochromatic

· fast, Laue

Speakers are being identified.

Macro-Macromolecular Biological Complexes

Half-day session organized by the Biological Macromolecules SIG. Organizer: Michael Garavito, garavito@magaera.bch.msu.ed

Chair: Johan Deisenhofer, jd@howie.swmed.edu

Co-chair: Thomas Smith, tom@bragg.bio.purdue.edu

The session will focus on crystal structures of complex multisubunit biological macromolecules that are often of exceptionally high molecular weight and pseudo-symmetric. Speakers will focus on the challenges posed by these structure determinations and on analysis of the results. Additional speak ers will be identified from submitted abstracts. Topics and identified speakers are:

Wim Hol (U. of Washington) - Pyruvate Dehydrogenase Complex

Ethan A. Merritt (U. of Washington) - Cholera AB 5 Complex

John Hunt (U. of Texas Southwestern Medical Center) - Sec A: Bacterial Protein Export

Di Xia (U. of Texas Southwestern Medical Center) - Mitochondrial bc1 Complex

J. E. Gouaux (Columbia U.) - Heptameric Alpha Hemolysin

Thomas Smith (Purdue U.) - Rhinovirus-Antibody Complexes

Macromolecular Structures and Mechanism

Half-day session organized by the Biological Macromolecules SIG. Organizer: Barry Stoddard, bstoddar@FRED.FHCR.ORG

The session will provide opportunities for talks covering new macromolecular structure, results and mechanistic interpretations. It will be organized to proceed through a series of biological themes of interest, based on available results.

Preliminary List of Speakers

Chris Garcia & Ian Wilson (Scripps Clinic)

Jim Hurley (NIH)

Glen Spraggon, Stephen Everse & Russell Doolittle (UCSD)

Robert Stroud (UCSF)

Pat Heath & Barry Stoddard (Fred Hutchinson Cancer Ctr)

Steve Almo (Albert Einstein U.)

Additional speakers will be identified in order to fill the session.

Complementing Crystallography with Other Biophysical Approaches

Half-day session organized by the Biological Macromolecules SIG. Organizers: Martha Ludwig, ludwig@norway.biop.umich.edu and F. Scott Mathews, mathews@fsmiris.wustl.edu

This session will focus on spectroscopic and thermodynamic measurements that are valuable for the chemical interpretation of structural information and for estimating the energies of interactions that are observed in structures. Topics planned for presentation include:

· Spectroscopic measurements on single crystals

· Correlation of EXAFS and X-ray data for metalloproteins

· Thermodynamics of conformation changes

· How interactions perturb pKs or potential

Preliminary List of Speakers

F. Scott Mathews (Washington U.)

SMALL MOLECULES SESSIONS

Structural Chemistry Poster Highlight Session

Half-day session sponsored by the Small Molecule SIG. Organizer: Jeanette Krause Bauer, jeanette.krause@UC.edu

The session will consist of poster highlight presentations in which selected poster authors taken from contributed abstracts will be given approximately 3-5 minutes to present what they consider some of the key points of their poster.

What's New in Intermolecular Interactions and Hydrogen Bonding?

Half-day session jointly sponsored by the Small Molecule and Service Crystallography SIGs. Orga nizers: Steve Geib, geib@pitt.edu and Jeanette Krause Bauer , jeanette.krause@UC.edu

The session will address intermolecular and hydrogen bonding interactions from all areas of chemi cal and biological crystallography. Those interested in presenting a contributed paper should contact one of the organizers listed above.

Contemporary Small Molecule Crystallography: Prob lems, Programs and Pitfalls

Full-day session jointly sponsored by the Small Mol-ecule and Service Crystallography SIGs. Organizers: Larry Falvello, falvello@LRF1.unizer.es, Anthony Spek, spea@XRAY1.chem.ruu.NL, Nigam Rath, nigam_rath@UMSL.edu and Jeanette Krause Bauer.

Whether your 'large small molecule' has numerous atoms or several partners in the asymmetric unit, problems can and will arise in crystal growth, data collection and structure solution. This session will explore how to deal with those irritating problems such as absorption, confusing symmetry, huge refinements, twinning and much more. It will also address situations experienced by ALL crystallog raphers in their day-to-day tasks from crystallization through that final report. The following list of speakers will serve to entice you to submit an abstract detailing your trials and successes. The ses sion will also feature ample time for audience participation so have your questions and comments ready. It would help in our planning if those interested in contributing to the session, with a list of questions/comments to lead off the audience participation, contact Jeanette Krause Bauer.

Speakers

Phillip E. Fanwick (Purdue U.) - "The Problem is NOT with Our Structures but with Ourselves: Why We Mess Up Crystal Structures"

George M. Sheldrick (U. Goettingen) - "Direct Methods for Large Small Structures"

Anthony L. Spek (U. Utrecht) - "Missed Symmetry and How to Avoid Being Marshed"

Larry R. Falvello (U. Zaragoza) - "Absorption in the Context of Problem Structures"

Other confirmed Speakers include Drake Eggleston (SmithKline Beecham), Ewa Skrzypczak -Jankun (U. Toledo), Tom Emge (Rutgers U.), Judy Flippen-Anderson (Naval Research Lab), Jerry Atwood (U. Missouri) & Guy Orpen (U. Bristol).

Solution and Refinement of Small-Molecule Organic Structures From Powder Data

Half-day session jointly sponsored by the Small Molecule, Materials Science & Synchrotron Radia tion SIGs. Organizers: Jim Kaduk, kaduk@amoco.com and Richard Harlow harlow@esvax.dnet.dupont.com

The session is devoted to powder diffraction methods used in solving structures of organic mol ecules. Those interested in presenting a paper should contact one of the organizers.

List of Confirmed Speakers

Dam Poojary (Texas A & M U.)

Jim Kaduk (Amoco)

Charge Density Analysis into the 21st Century. What Do We Know Now and What Will We Be Able To Do?

Full day session sponsored by the Small Molecule SIG.

Organizers: F. Ross, ross@reactor.murr.missouri.edu and R. Glaser, chemrg@showme.missouri.edu

The session will cover areas that are state-of-the science in charge density analysis and will also look forward into the future of the field. Topics to be covered will include: electronic properties, topo logical descriptions, transferability of models and fragments, calculations in crystals (Crystal95) and crystal properties by design.

Preliminary List of Speakers

Philip Coppens (SUNY at Buffalo)

Tibor Koritsanszky (Inst. für Kristallographie)

Dirk Feil (U. of Twente)

Claude Lecomte (U. Henri Poincare Nancy)

Carlo Gatti (CNR-CSRSRC, Milano)

XAFS

XAFS Studies of Complex Materials

Half-day session sponsored by the International XAFS Society, recently affiliated with the IUCr. Organizer: Dale Sayers, dale_sayers@ncsu.edu

XAFS has been developed to the point where it is now being used to study a wide range of complex materials, many of which are of great practical or technological interest. In situ measurements often play an important role in these experiments, allowing the materials to be studied under conditions that replicate or model their operating or natural conditions. This session will begin with a presenta tion of the current analytical methods and will be followed by examples of applications in areas such as industrial catalysis, environmental systems, fuel cells/electrochemistry, semiconductors, and rare earth compounds.

Partial List of Speakers

John Rehr (U. of Washington)

Mark Antonio (Argonne National Lab)

William O'Grady (Naval Research Labs)

Boyan Boyanov (North Carolina State U.)

GLASS SESSIONS

Atomic Dynamics in Glass

Half day session sponsored by Amorphous Materials SIG.

Organizer: Josef W. Zwanger, jzwanzig@indiana.edu

The session will explore, from a broad, interdisciplinary approach, the atomic motions in glassy solids. The topics to be covered include the vibrational density of states and soft modes in covalent network glasses; the localization of phonons by disorder; the relation of dynamical modes in glass -forming liquids to those in the associated glasses; the diffusion of ions in glasses, with electrochemi cal and optical applications. Both experimental and theoretical approaches will be represented.

Speakers

Ronald Cappelletti (Ohio U.)

Brian Laird (U. of Kansas)

Albert Sievers (Cornell U.)

John Kieffer (U. of Illinois)

Intermediate-Range Order in Glasses

Half day session sponsored by the Amorphous Materials SIG. Organizer: D. L. Price, price@anlpns.pns.anl.gov

The session addresses the structural correlations that exist in glasses on a length scale typically on the order of 1 nm, greater than atomic bond lengths (typically 0.1-0.3 nm) but smaller than the scale of inhomogeneities when they exist (normally 5 nm and higher). These correlations are commonly referred to as intermediate-range order (IRO). Their existence is demonstrated through characteristic signatures in various microscopic properties, such as neutron and x-ray diffraction patterns and Raman spectra, and they are unquestionably related to the peculiar dynamics of glasses and to ionic transport through the network. Only recently has a consensus begun to develop in the glass commu nity concerning the nature and structural origins of IRO and the mechanisms by which it affects these processes. The aim of this session is to describe this consensus, picking out some salient examples of the characteristics of IRO in different kinds of glass and the structural elements that underlie them.

Speakers

P. Armand (CNRS Montpellier, France) - Electro-optical glasses

F. J. Bermejo (CSIC, Madrid. Spain) - Orientationally and transitionally disordered phases

C. Cramer (U. of Muenster, Germany) - Fast-ion conducting glasses

J. Kieffer (U. of Illinois, Urbana) - Molecular Dynamics simulation of order in glasses

R. L. Leheny (U. of Chicago) - Changes in ordering across the glass transition

P. Vashishta (Louisiana State U.) - Large-scale computer simulations of glasses

MATERIALS SESSIONS

Superconductors and Related Materials

Half-day session sponsored by the Materials SIG.

Organizer: W. Wong-Ng, wong@tiber.nist.gov

Papers are invited in the field of intermetallic and ceramic superconductors, their crystal chemistry, crystallography and structure property relationships.

Speakers

David Cox (Brookhaven National Lab)

Amit Goyal (Oak Ridge National Lab)

R. William McCallum (Ames Lab)

Anthony Santoro (NIST)

J. Rodgers

Materials with Technological Application

Full-day session sponsored by the Materials SIG. Organizers: B.H. Toby, btoby@rrdhora.nist.gov and C.R. Hubbard hubbard@ornl.gov

The session will focus on the state-of-the-art diffraction studies on single crystals, bulk, and thin film materials with technological applications, such as zeolites, magnetic materials, optical materials, ferroelectrics, microwave materials, colossal magnetic resistance materials (CMR), transparent conductors, etc.

X-ray Reflectivity

Half-day session sponsored by the Materials SIG. Organizers: T. Huang, huang@icdd.com and T. Siegrist, tsi@bell-labs.com

Papers are invited in the field of X-ray reflectivity analysis of thin films, analysis methods, specular and diffuse scattering.

Confirmed Speakers

K. Bowen, M. Wormington (Bede)

H. Baltes (Bell Laboratories)

Neutron Scattering and Reflectivity

Two half-day sessions on Polymer Films and Soft Matter and one half-day session on Magnetic Thin Films and Multilayers jointly sponsored by Neutron Scattering and Materials SIGs. Organizers: Helmut Kaiser, Helmut_Kaiser@neutron.murr.missouri.edu, John Ankner, ankner@ reactor.murr.missouri.ed and Thomas Russell, russell@iskra.pse.umass.edu

These sessions will cover the study of thin films and interfaces focusing on the use of neutrons for the elucidation of the surface and interfacial behavior of polymers, complex fluids and magnetic materials. With the advent of dedicated instrumentation, reflectivity has emerged as a premier tool for the characterization of thin films and interfaces. This is particularly manifest in studies on polymers and magnetic materials. Some recent advances in the field will be highlighted in these sessions.

Speakers

Matthew Tirrell (U. of Minnesota)

Thomas Russell (U. of Mass. at Amherst) - "Neutron Studies from Polymers at Modified Interfaces"

Peter Eisenberger (Columbia U.)

Anne Mayes (MIT) - "Characterization of Novel Bio-Compatible Surfaces"

Hartmut Zabel (Ruhr-Universitat Bochum) - "Magnetism of Thin Epitaxial Cr-Films in Sandwich Structures and Superlattices"

Chuck Majkrza - "Neutron Reflection and Diffraction Studies of Fe/Cr Superlattices"

Gian Felcher (Argonne National Lab) - "Structure of Diamagnetic Response in Thin-Film Superconductors"

Disorder in Materials - Highly Disordered Crystals

Half-day session sponsored by the Amorphous Materials,

Materials Science and Neutron Scattering SIGs.

Organizer: Takeshi Egami, egami@pdfvax.lrsm.upenn.edu

Periodicity is fundamentally important in the crystallographic analysis of structure. Many real materials, however, are not so perfectly periodic, and are often highly disordered. Examples include zeolite, mixed ferroelectrics, and ionic conductors. Methods to study disordered systems such as powder pattern modeling, diffuse scattering, and the atomic pair-distribution function analysis, as well as the insights obtained by these studies, will be the topic of this session.

Speakers

William A. Kamitakahara (NIST)

Mike Tracy (NEC Corp)

Simon J. L. Billinge (Michigan State U.)

Vicky Nield (U. of Kent, UK)

Crystallographic Reference Materials: What Exists, How to Use Them

Focus Poster session co-sponsored by the Apparatus and Standards Committee and Materials SIG. Organizer: J. Kaduk kaduk@amoco.com

Posters are invited concerning the characterization and use of standard materials in diffraction experiments.

High Pressure

Full-day session co-sponsored by the Synchrotron Radiation, Neutron Scattering and Materials SIGs.

Organizers: C.T. Prewitt, prewitt@ctpsun.ciw.edu and J.B. Parise, jparise@ccmail.sunysb.edu

Papers are invited in the field of high pressure crystallography and associated phase transitions. We encourage you to consider presenting a paper on these subjects and to emphasize research results that will be of interest to an audience whose primary interests are related to crystal structures, phase transitions, physical properties, diffraction, spectroscopy, and crystallographic apparatus/techniques. There will be no "invited" speakers. Instead we hope to put together a full day of exciting science based upon the abstracts we receive. We encourage you to present your most recent and exciting results, work in progress and research reports.

SMALL ANGLE SCATTERING SESSIONS

Frontiers in Small-Angle Scattering

Half-day session co-sponsored by Small-Angle SIG and the IUCr Commission on Small Angle Scattering. Organizers: John Barnes, john.barnes@nist.gov and Greg Beaucage, gbeaucag@uceng.uc.edu

The session will focus on work that significantly expands the possibilities for applying Small-Angle Scattering to microstructural investigations in biological and materials science.

Speakers

Ben Chu (SUNY Stonybrook) - "Simultaneous Synchrotron SAXS/WAXD on Polymers and Colloids"

Eric Amis (NIST) - "Scattering Methods and Dendrimer Materials"

P. Thiyagarajan (Argonne National Lab) - "SAS at the Advanced Photon Source - An Overview"

Flavio Carsughi (KFA Juelich) - "Analyzing Interparticle Interference in Small Angle Scattering Data"

Recent Applications

Half-day session co-sponsored by Small-Angle SIG and the IUCr Commission on Small Angle Scattering. Organizer: Greg Beaucage, gbeaucag@uceng.uc.edu

The session will consist of contributed presentations with a possible invited leadoff speaker. The focus will be on recent experimental results from the application of Small-Angle Scattering to problems in biological and materials science.

Tools and Techniques

Half-day session co-sponsored by Small-Angle SIG and the IUCr Commission on Small Angle Scattering. Organizers: John Barnes and Greg Beaucage.

The session will consist of contributed presentations with a possible invited leadoff speaker. The focus will be on recent developments in instrumentation and analytical methods.

General Interest Sessions

General Interest Crystallography

Four half-day sessions sponsored by the General Interest Group

Organizer: David Templeton, lilo@lbl.gov

The General Interest Group provides a forum for oral and poster presentation of topics outside the scope of other sessions organized for this meeting. Possible topics range from fundamental aspects of crystallography and diffraction physics to specialized subjects not represented by any SIG and to techniques of interest to many SIGs. A committee will select Papers for oral presentation from among the submitted abstracts. Abstracts are welcome from anyone with new ideas or results, particularly for topics somewhat off the beaten path. A special invitation is extended for papers concerning materials which lack perfect periodicity in three dimensions, including quasicrystals, incommensurate crystals, and materials periodic in only one or two dimensions.

Sessions

Incommensurate Structures and Quasicrystals

General Interest: Theory

General Interest: Experiment

General Interest: Techniques and Apparatus

Evening Sessions

Future Trends and Hot Topics

Sponsored by Young Scientists SIG (http://resolution.colorado.edu/~jabri/yssig.html) Organizers: E. Jabri, jabri@petunia.colorado.edu, Andre White, awhite @oci.utoronto.edu and J. Hart hart@friedel.mbi.ucla.edu

Do you know which topics will be important in the next 3, 5, 10 years? As young scientists, it is crucial for us to recognize promising trends. This session will bring together established scientists from each ACA SIG to share their opinions on future trends and hot topics in their field. A question and answer session will provide a venue for audience members to share their thoughts on the topic

Speakers: Scientists from each SIG. (If you would like to be one of our panel members, please contact Evelyn Jabri at the address above).

The Art of Crystallography

Sponsored by the Small Molecule SIG. Organizers: Joe Reibenspies, reibenspies@chemvx.tamu.edu and John Huffman , huffman@indiana.edu

Take a stroll down memory lane..."when I started out in crystallography...". This session will trace the path crystallography took from those good old days until now. We encourage contributions ranging from historical to whimsical. Show-n-tell objects are also highly encouraged. Please contact one of the organizers if you are interested in presenting.

ABSTRACT SUBMISSION INSTRUCTIONS

Deadline for receipt of abstracts is MARCH 7, 1997

Abstracts may be submitted in one of the following formats:

· Hardcopy

· Floppy Disk - Microsoft Word or Word Perfect file

· E-mail: ASCII, html, uuencoded or binhex files of Microsoft Word or Word

Perfect

General Instructions for All Submissions

1. Abstract Submission Fee/Registration Deposit .

SUBMISSIONS FROM NON MEMBERS: Abstract submissions in any format from nonmembers (invited or contributing) MUST be accompanied by a nonrefundable fee of $150.00 (U.S. funds). This fee will be deducted from the registration fee and will be considered a deposit for registration.

SUBMISSIONS IN HARD COPY: Due to the extra time required to convert hard copy abstracts into electronic form, there will be a $50.00 fee (U.S. funds) for any abstract submitted in hardcopy by a member or nonmember. The $50.00 fee is not deductible from the registration fee and is non refundable.

LATE SUBMISSIONS: Abstracts with a postmark or e-mail date between March 8 and 21 will be considered LATE. Any abstract submission tagged "late" will be included in the program only if a $100 Late Abstract Fee is submitted. This rule will apply to members, nonmembers, invited and contributed abstracts.

PAYMENT INSTRUCTIONS: Abstracts submitted electronically should include credit card number, date of card expiration and amount to be applied to the card. If credit card payment is not available for those submitting electronically, payment MUST reach the ACA office within three days of electronic receipt of abstract. You may wish to fax your credit card information to 716 852-4846. Acceptable forms of payment: VISA or MasterCard credit card, checks drawn on U.S. banks in U.S. funds, money orders or bank drafts drawn on U.S. banks in U.S. funds. No purchase orders. Abstracts received without the appropriate fee(s) will be returned to the submitting author and will not be processed until the fee is received.

2. The entire abstract, including title, authors and their affiliations, footnotes, references, diagrams, tables, equations, etc., must fit into a rectangle 13 cm (5.1") wide by 17 cm (6.7") high and should contain no more than 40 single-spaced typed lines. Times font with 12 point size must be used.

3. Wording the title and first sentence of your abstract deserves a special effort. Make your main point there in the first sentence. Multiple parallel sessions and the large number of posters force meeting attendees to scan the Program and Abstract book selectively. Help them decide whether yours is a "must-see" presentation by stating your main point at the beginning of your abstract. Leave details, such as primary crystal data in crystal structure abstracts, to the end.

4. The title should be in upper and lower case letters and should contain not more than 100 characters. Titles with more than 100 characters will truncated. A one inch indentation must be left in the first line for insertion of the abstract number. The authors' names and institutions should be in upper and lower case.

5. The paper must be presented by the author named first in the abstract. No one may be first author on more than one paper - invited or contributed.

6. Abstracts for invited papers must be submitted in the same manner as those for contributed papers and are subject to the same abstract fees as stated above.

7. Abstracts will be posted to the World Wide Web (WWW) before the meeting only if the present ing author's permission is given with the abstract submission. A list of titles and authors will appear on the WWW about one month after the abstract deadline. Each abstract will be assigned a tempo rary abstract number at this time. Presenting authors will be notified by postcard of their final abstract number, session name, date, time and room assignment approximately 4 weeks prior to the meeting. This information will also be posted to the WWW.

8. DO NOT SEND THE ABSTRACT IN MORE THAN ONE FORMAT. If you e-mail it, do not send a hard copy in the postal mail. If you send it via postal mail, do not also e-mail it.

9. The abstract processing office will not accept revisions. You will have to withdraw the original submission and submit a new one. The same abstract submission fee rules will apply.

Instructions for Floppy Disk Submission

1. Follow "General Instructions for All Submissions."

2. Only ONE abstract per floppy disk.

3. MicroSoft Word or WordPerfect files on Macintosh or DOS disks will be accepted.

4. One hardcopy of the abstract should be sent with the disk. DISKS WILL NOT BE RETURNED.

5. The abstract form must be completed and sent with the disk. The abstract itself does not have to be printed on the form in the blue box.

6. Any applicable abstract fee must be submitted with the abstract.

Instructions for Hardcopy Submission

1. Follow "General Instructions for All Submissions."

2. Use a laser printer to produce the abstract. Do not use a typewriter. You must reproduce your abstract directly within the blue rectangle on the enclosed abstract form. Blue ink should not be used for drawings or symbols.

3. Include all pertinent information on the abstract form where indicated.

4. The original abstract form and 1 good copy must be submitted.

5. Any applicable abstract fee must be submitted with the abstract.

Instructions for Electronic Submission

1. Follow "General Instructions for All Submissions."

2. Include the following information. Insert it ahead of the abstract with the editor or word processor used to prepare the abstract. The abstract and this information should be contained in a single word processor file.

· Name, address, Fax, e-mail, of presenting author

· Authorization to list abstract on the WWW

· Authorization to list phone/Fax/e-mail on the WWW

· Session/ topic for which the abstract should be considered

· Is this a poster for consideration for the Oxford Cryosystems

Award?

· Is this a student poster for consideration for the Pauling

Prize?

3. The "Subject" line of the electronic message should include submitting author's name, Fax number, kind and version of word processor. Example: John Doe, (613) 555-1234, WP Windows 6.0.

4. MicroSoft Word and WordPerfect files are binary files. They have to be e-mailed with UUencode, Binhex or "attached" to the message at transmission time. Abstracts made of just ASCII characters (this includes ASCII and html files containing no figure) can be e-mailed without this precaution.

5. Special characters, tables, mathematical formulae and figures are allowed in the word processor file, but please try to keep to a minimum. Mathematical formulae are to be written on a single line

with sub and superscripts only. No big fractions.

6. Special symbols and Greek characters should be confined to the set of fonts that come with the standard distribution of MicroSoft Word or WordPerfect. Add-on fonts, such as those for mathematical formulae, must be avoided as these may not be available at the abstract processing office.

7. E-mail the abstract to: aca-abstracts@hwi.buffalo.edu Do not send any other messages to this address. For questions send messages to: aca-inquiries@hwi.buffalo.edu If an abstract or a question is not acknowledged within 3 working days, please assume that it was not received. Please frequently check the e-mail account from which the abstract was sent. Acknowledgement of receipt, and later correspondence about the program, will be sent there using the reply feature in order to avoid typos in the e-mail address.

8. Receipt of each file will be acknowledged via a machine generated reply within 24 hours. This means the file has been received but no implication of "readability" is to be assumed. If the file cannot be decoded or has other problems, the sender will be contacted for corrective action.

9. Any applicable abstract fee must be submitted with the abstract .

For further information on the meeting contact: aca@hwi.buffalo.edu

MEETING SCHEDULE

Saturday, July 19

· Workshops I, II and III

· Opening Reception

Sunday, July 20

· Laue/Time Resolved and MAD Phasing (am)

· Solution & Refinement of Organic Structures from Powder Data (am)

· Materials with Technological Applications (All Day)

· Complementing Crystallography with Other Biophysical Approaches (pm)

· Structural Chemistry Poster Highlights (pm)

· Incommensurate Structures (pm)

· Posters

· Mentor/Mentee Dinner

Monday, July 21

· ACA Symposium - Structural Informatics (All Day)

· Charge Density Analysis into the 21st Century (All Day)

· Polymer Films and Soft Matter (All Day)

· Frontiers in Small-Angle Scattering (am)

· Recent Applications of Small-Angle Scattering (pm)

· Posters

· The Art of Crystallography (Evening)

Tuesday, July 22

· Macromolecular Crystal Growth (am)

· Magnetic Thin Films and Interfaces (am)

· Contemporary Small Molecule Crystallography (All Day)

· Tools and Techniques for Small Angle Scattering (am)

· Nucleic Acids and Nucleic Acid - Protein Complexes (pm)

· X-ray Reflectivity (pm)

· Posters

· Young Scientists' Mixer

Wednesday, July 23

· Ultrahigh Resolution Structures and Cryocrystallography (am)

· Disorder in Materials - Highly Disordered Crystals (am)

· What's New in Intermolecular Interactions and Hydrogen Bonding (am)

· XAFS (am)

· ACA Business Meeting

· ACA Award Session and Reception

· Posters

· Future Trends and Hot Topics (Evening)

Thursday, July 24

· Computational Methods (am)

· Atomic Dynamics in Glass (am)

· High Pressure (All Day)

· General Interest - Theory (am)

· Macro-Macromolecular Biological Complexes (pm)

· Intermediate-Range Order in Glasses (pm)

· General Interest - Experiment (pm)

· ACA Banquet

Friday, July 25

· Macromolecular Structures and Mechanisms (am)

· Superconductors and Related Materials (am)

· General Interest - Techniques and Apparatus (am)