Table of Contents
On the Cover:
The IUCr Newsletter is distributed to 587 libraries and 15,000 crystallographers and other interested individuals in 39 countries. Feature articles, meeting announcements and reports, information on research or other items of potential interest to crystallographers should be submitted to the editor at any time. Submission of text by electronic mail and graphics, slides or photographs by express mail is requested. Items will be selected for publication on the basis of suitability, content, style, timeliness and appeal. The editor reserves the right to edit. Cost of distribution in Australia, Czech Republic, France, Italy, Japan, Poland, South Africa, Switzerland, and The Netherlands is borne by crystallographic associations or institutions or by individual crystallographers in these countries. Address changes or corrections and requests to be added to the mailing list should be addressed to the editorial office.
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IUCr Executive Secretary:
Newsletter Design & Production
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Macromolecular crystallographers are (or should be) well aware that peaks that are remote from the main regions of electron density should be looked on with suspicion. They probably represent errors. Fortunately, this does not apply to places where crystallographers are to be found, as otherwise New Zealand would have long ago been removed from the map! So would other small groups of geographically-remote crystallographers.
These thoughts came to me while attending the 3rd meeting of the Asian Crystallographic Association in Kuala-Lumpur; in fact, this letter is written between sessions. Some of the countries of the Asian region have long and rich tradition in crystallography, but others do not. Many of the crystallographers here have long distances to travel, and face extreme difficulty in finding travel money, yet there is great talent and enthusiasm that is very important for the future. There are exciting developments under way, including new instrumentation and new synchrotron facilities and the challenge is to see that all can benefit.
Our General Assembly and Congress, the next of which is to be held in Glasgow in 1999, is the culmination of each 3-year period. The meetings of the Regional Associations fill a different, but equally important role, however. They enable people to meet who share similar problems, or might benefit from closer ties and they provide opportunities to develop ways of sharing and utilizing regional resources. They also give confidence and encouragement to crystallographers from far-flung parts of the region.
These comments could, of course, equally apply to other regions such as Africa, South America and some parts of Eastern Europe, and I applaud the moves of the American and European Crystallographic Associations to widen their horizons. I would also like to have the IUCr do more to help crystallographers attend such meetings - not only young scientists, but also those more senior scientists who are struggling with great determination to develop crystallography in their own environments.
Edward N. Baker
|Letters to the Editor|
Dear Dr. Duax,
I attended the 1996 ACA Crystallography School in Pittsburgh and the IUCr Congress and General Assembly in Seattle, Washington. The course in crystallography helped me with structure analysis of Triazene compounds (anticancer) which I published in Acta Cryst. (53c, Aug, 1997) and presented at a meeting in Poland. I would like to attend the XVIII IUCr Congress in Scotland. Unfortunately, I have no job, I am working as a research associate with no means of attending the International meeting. I would appreciate your help in getting support to attend the Congress.
Thank you for your letter. It is very unfortunate that despite the crystallographic skills you are developing, you are unemployed. I regret that I am not in a position to offer you financial assistance to attend the Congress in Glasgow. There will be funds available for partial support of students attending the Congress. Rules concerning application for that support are in the Call for Papers distributed with this issue of the IUCr Newsletter and can be found on the Web (www.chem.gla.ac.uk/iucr99/). The governments of many countries recognize the importance of X-ray crystallographic analysis to the scientific infrastructure of the country and some countries even allocate financial support for promising students and young scientists to attend the International Congress. In view of the long tradition of crystallographic research in India, it is unfortunate that funds are not available for more support of crystallographers and crystallography in India.
Following your publication of the Symmetry Message Therapy bill board in your last Newsletter, I thought you might like the enclosed photos of a van we saw in June at Heathrow on our way back from collecting data at ELETTRA.
At least there is a way to get rid of all those non-diffracting crystals!
Crystal Growth Guru, Alex McPherson, generously agreed to provide the second in what I hope will be a series of comments on the state and future of all aspects of the fascinating multifaceted field of crystallography. I invite suggestions from all readers as to what topics should be addressed and by whom. I would be happy to hear from volunteers to write such articles.
The call for Papers for the Glasgow IUCr Congress accompanies this issue of the Newsletter. By now you should be checking out the Glasgow Congress website on a daily basis to keep current.
I wish to issue yet another appeal for contributions from countries in which there is a great amount of crystallographic activity, and almost no coverage in this Newsletter. The most glaring imbalance concerns the volume, quality and range of crystallographic research ongoing in Japan and Germany that we hear little about. If you are a Japanese or German crystallographer reading the Newsletter, I implore you to send information on crystallographic meetings (announcements and reports), awards and prizes received by crystallographers, brief reports on the history, current activities and future directions of crystallographic laboratories. Reports on some of these activities appear in the newsletters of the crystallographic associations of Japan and Germany, but I can't read either language. I need English translation of any or all of this material that I can edit for publication in this Newsletter. At present, 1000 copies of this Newsletter are distributed in Japan and 900 in Germany. We need to hear from those crystallographers.
Name that Crystallographer!
Early volumes of the IUCr Newsletter contained contests related to papers published in Acta Cryst. Some readers who won contests and claimed their prizes have complained that these contests have been dropped. This issue contains two opportunities to win a copy of the latest volume of the Transactions of the ACA, Structural Tools in Organometallic and Coordination Chemistry. The first letters that identify the crystallographers in pictures on pages 9 or 21 will receive a copy of the Transactions. Anyone identifying the people in the picture on page 11 of the last issue (Vol. 6, No. 3) will also be given a complimentary copy of the Transactions.
Perhaps the most significant development of the last decade, so far as macromolecular crystal growth is concerned, has been its expanded accessibility, not only to X-ray diffractionists, but to molecular and structural biologists. Growing protein, nucleic acid, and virus crystals is no longer a family business confined to the community of crystallographers. Commercial screening matrices, databases, and a growing instructive literature have made it available as a tool to anyone with a little imagination and a willingness to explore new technologies. Structure-function correlations are now de rigor in enzymology, drug design based on the crystal structures of complexes a la mode. Exploitation of crystallographic results to explain and describe natural phenomena will continue to grow, extension of the methodologies to more difficult structural problems will further drive attempts to crystallize even more macromolecules, and this will, in turn, inspire a need for more effective and expeditious techniques to grow those crystals.
New challenges to our abilities to grow crystals appear, however, with increased frequency. We can crystallize most macromolecules if we can only purify, stabilize, and solubilize them. We can even crystallize them in association with a variety of coenzymes, inhibitors, ligands and effectors. But there are still membrane proteins, large nucleic acids, fibrous proteins, dynamic multidomain proteins, enveloped viruses, glycoproteins, lipoproteins and others too numerous to name or as yet unrecognized. Structural biology is increasingly turning its attention to higher levels of organization, away from single macromolecules, and toward large assemblies. Intricate complexes have already been crystallized; ribosomes, viruses, nucleosomes, arrangements of multiple macromolecules hundreds of angstroms in size. Molecular structure analysis is merging with nanotechnology. Indeed, it is this area of investigation, large asymmetric complexes, that may provide the focus for development of the next generation of crystallographers, and crystal growers.
One might argue that crystallization will be less of a problem, not more. With intense synchrotron radiation, cryocrystallography, and direct methods for phasing, we may need but a single crystal, and a small one at that. But it must be a very good crystal, even though small. Intense radiation can destroy a protein crystal even if it's frozen; freezing itself can crack a crystal to bits or increase it's mosaicity; and if it doesn't diffract to near atomic resolution, then how can we use direct methods? So problems remain, even for those less demanding, less perverse structures, and important questions still seek answers; why do X-rays destroy crystals, why does freezing increase intensity width, why don't crystals diffract to atomic resolution?
Future research on macromolecular crystal growth will address those problems. It has begun to do so now. New methods are being developed using static and quasi elastic light scattering to predict and monitor the process of nucleation. Theories regarding phase transitions and colloid theory are beginning to have an impact on our thinking of how macromolecules interact in solution. Atomic force microscopy and interferometry are yielding quantitative measures for the underlying thermodynamic and kinetic parameters of macromolecular crystallization. The mechanisms of crystal growth are being identified and described. Application of new techniques and
revival of old, such as X-ray topography, are being utilized to illuminate the defect structures of macromolecular crystals, and the impact of impurities on the crystal growth process.
Are these investigations important? Without doubt. Definitive evidence is rapidly accumulating that a crystal's mechanical properties, perfection, terminal size, mosaicity, perhaps even the ultimate resolution and quality of its diffraction pattern are at least as much a function of its defect character as to any failings of its constituent molecules. A future trend will be the use of even more emerging technologies to better understand how and why these things are true, and how better to control them.
To this point, we have relied on refinements and variations of reagents, procedures, and approaches which evolved over the past 150 years to grow protein crystals. Will that be the future as well? Perhaps not. Of course we will continue to develop more perceptive, insightful, efficient screens, more intricate mother liquors, and more sophisticated apparatus, but other developments are on the horizon. Surfaces that promote nucleation, organized membrane arrays to inspire two or three dimensional nucleation, use of Fabs and chimeric molecules to alter solubility, designer crystals built with self-assembling units. Genetic engineering, mutations, truncations, clever constructs will increasingly play a role in crystallization. Just as genetic attachment of His tags aided in protein purification, crystallization chaperones may be next. Application of the synthetic power of recombinant DNA methods with the analytic insight of X-ray diffraction will, in the next decades, provide not only the sequence of the human genome, but the structures of its products, and their assemblies. Systematic and rational approaches to crystal growth will provide the bridge.
Crystal growth, in a sense, plays a service role to the greater enterprise of structure determination. Macromolecular crystals are only intermediates in a larger process, they otherwise lack material value. On the other hand, crystal growth and its principles are instructive, and of value for other reasons. Macromolecular crystal growth is currently, because of the size of molecules and their kinetics of growth, the best experimental model we have for crystal growth of any molecules from solution. It serves as well, both in practice and in principle, as a model for self-assembling systems, both biological and otherwise, and contributes to an understanding of their fundamental processes. More recently a confluence of ideas associated with macromolecular crystal growth, colloid physics, and theories of phase transitions has begun emerging with potentially profound consequences for our understanding of events in concentrated macromolecular solutions.
As computer and electronics based technologies continue to increase in power, as mathematical approaches are further refined, macromolecular crystal growth will assume a role as the keystone of X-ray crystallography. Fortunately for all of us, its ideas and applications are evolving and strengthening, and our confidence is increasing as we better understand, both quantitatively and qualitatively, the phenomena involved. Macromolecular crystallization will not be a rate limiting problem, a barrier to be surmounted, it will be one of our most powerful implements for opening new avenues of research into structural biology and physical biochemistry.
Core CIF Dictionary
This dictionary provides CIF names and definitions for the basic crystallographic concepts, particularly those needed for single crystal studies of simple materials. It is the dictionary that is used for most papers submitted to Acta Cryst. C. CIF_core.dic 2.0, the currently approved version, can be found at http://www.iucr.org/iucr-top/cif/cif_core.
CIF_core.dic 2.1 is in preparation. Members of the coreDMG are: I.D. Brown (Chair): firstname.lastname@example.org, B. McMahon (Secretary): email@example.com, P. Edgington, H. Flack (Consultant), Y. Grin (Consultant), S. Hall, G. Madariaga (Consultant), G. Sheldrick (Consultant), T. Spek, J. Westbrook (Consultant). The coreDMG discussion list can be viewed at: http://www.iucr.org/iucr-top/lists/coredmg.
Powder Diffraction CIF Dictionary
This dictionary has been designed to provide the necessary items for describing powder diffraction results. It is now being used for the submission of Rietveld refinements to Acta Cryst. C and has been adopted by the Int'l Center for Diffraction Data for use in future versions of the Powder Data File. CIF_pd.dic 1.0, the current version, can be found at http://www.iucr.org/iucr-top/cif/pd
Members of the pdDMG are: B. Toby (Chair): Brian.Toby@nist.gov, L. Cranswick, T. Degen, B. von Dreele, J. Faber, A. Fitch, J. Rodriguez-Carvajal. The pdDMG discussion list can be found at http://www.iucr.org/iucr-top/lists/pddmg.
Report from COMCIFS
Now that three basic Crystallographic Information File (CIF) dictionaries have been approved, COMCIFS (the IUCr Committee for the Maintenance of the CIF Standard) has completed the first phase of its work. The new terms of reference, recently approved by the IUCr Executive Committee, can be found at the URL: http://www.iucr.org/iucr-top/cif/comcifs/terms.html.
In the past five years, the business of COMCIFS has been carried out by email in the form of eighty-five circulars distributed to its members. All these circulars can now be viewed at http://www.iucr.org/iucr-top/lists/comcifs-l. Since Sept. 1998, COMCIFS has conducted its business using a discussion list (archived at the same address). Only members of COMCIFS may contribute to this list directly, but anyone is free to view the discussions and to send their comments to the coordinating secretary (firstname.lastname@example.org) for inclusion as appropriate in the discussion list.
Maintaining the three CIF dictionaries has tended to distract COMCIFS from the more central matters of philosphy and policy. Therefore COMCIFS has set up Dictionary Maintenance Groups (DMG) for each dictionary. Each of the DMGs, which are responsible for recommending changes to their respective dictionaries, archives its own discussions and these may be viewed at the URLs given below. Everyone is welcome to review these discussions and to contact the appropriate DMG with suggestions or corrections. This arrangement should allow the dictionaries to respond rapidly to the needs of the community.
Macromolecular CIF Dictionary
This dictionary is used for reporting macromolecular structures and has been adopted by the Protein Databank and Nucleic Acid Databank. The latest approved version, CIF_mm.dic 1.0, can be viewed at http://ndbserver.rutgers.edu/NDB/mmcif/dictionary/index.html, mirrored at http://www.iucr.org/iucr-top/cif/mm.
Version 2.0 is in an advanced stage of preparation. Proposed amendments can be found on the mmCIF mailing list. Members of the mmDMG are: P. Fitzgerald (Chair): (paula_fitzgerald@ merck.com), H. Berman, H. Bernstein, J. Westbrook, with an editorial board consisting of F. Allen, P. Bourne, K. Henrick, A. Howard, J. Sussman, D. Tronrud.
The mmDMG has a public mailing list at: email@example.com , which is archived at http://ndbserver.rutgers.edu/NDB/mmcif/resources/mail/index.html and at www.iucr.org/iucr-top/cif/mmcif/ndb/resources/mail/index.html
All of the dictionaries and the discussions of the various committees can be accessed from the IUCr home page: www.iucr.org/iucr-top/index.html.
Its Good to Talk
The IUCr announces a new discussion-list service as a means of stimulating written discussions amongst crystallographers on topics relevant to the IUCr and the field of crystallography. The discussion lists are complementary to the other information services (print and electronic) of the IUCr. The printed quarterly IUCr Newsletter and the electronic web services (http://www.iucr.org/iucr-top/) are provided by the IUCr for the dissemination of information to a very wide and unrestricted circle of subscribers. On the other hand the discussion lists are provided for smaller groups interested in or working together on specific topics. They are ideal for IUCr Commissions, sub-commissions, committees, working groups and other bodies.
Lists already exist to serve the Electronic Publishing Committee and various groups working on the CIF project. Others may be requested under the terms of the policy document at http://www.iucr.org/iucr-top/lists/policy.html. Discussions are archived and made available through public, searchable web pages. The IUCr will offer these archive and search facilities to other suitable lists maintained elsewhere.
Brian McMahon, IUCr, Chester
Executive Committee meets in Arlington
At its meeting in Arlington, the Executive Committee discussed the handling of Special Issues in the IUCr journals. Special Issues confirm the importance of different communities to the IUCr and encourage these communities to subscribe to the IUCr journals. However, the production of fully refereed and technically edited Special Issues is expensive. In addition, the effect of the extra workload on the Chester staff is reflected in increased publication times for all the journals. The Executive Committee therefore endorsed the recommendation of the Finance Committee that Special Issues should be considered in two categories.
The first category relates to issues on special topics in crystallography, which, because of their timeliness and importance, would increase the impact of the journal. Usually these would result from initiatives through the Commission on Journals. The Fiftieth Anniversary Special Issue of Acta A (Nov. 1998) is a good example of such an initiative. Special Issues in this category will be produced in-house as regular journal issues with a strict limit on the number of pages allowed each year.
The second category is Conference Proceedings that will be handled as camera-ready copy after full refereeing. This would create a minimum of extra work for the Chester office and significantly reduce cost. The first such Special Issue, the Proceedings of the 10th International Conference on X-ray Absorption Fine Structure (XAFS X) (Chicago, IL, USA, Aug. 10-14, 1998), will be published as a Supplement to the Journal of Synchrotron Radiation in 1999.
Among the many other items discussed were: ·Development of the IUCr web site and provision of online journal services (Acta D is scheduled to go online in 1998 with the other journals following in 1999); ·The work of the recently appointed Promotions Representative; ·Fiftieth Anniversary celebrations; ·The Glasgow Congress arrangements and Programme; ·An initiative to promote crystallography in Africa involving greater use of the IUCr Visiting Professorship Scheme.
Michael H. Dacombe, IUCr Executive Secretary
Macromolecular CIF Dictionary
The following remarks were made by Carmello Giacovazzo, first president of the European Crystallographic Assn, at the opening ceremony for the 18th European Crystallography Meeting in Prague, Czech Republic. -ed.
It is a great honor for me to extend a welcome to the participants in the 18th European Crystallographic Meeting on behalf of the European Crystallographic Assn (ECA). The ECA was formally established in 1997 at the Lisbon meeting. It is the successor to the European Crystallographic Committee which had guided the development of European Crystallographic meetings from their inception through the Prague meeting. The European Crystallographic Assn arose from the conviction that a stable and well organized association can do much more for the development of European Crystallography than a committee simply charged with organizing the European Crystallographic meetings. Among the objectives of the association are: to contribute to the advancement of crystallography, to promote European cooperation in crystallography, to organize meetings and conferences, to promote crystallographic research requiring European cooperation, and to organize special projects
These objectives can be attained only if we are able to establish a home for all European crystallographers, where all the scientific areas can find the maximum of freedom, respect and opportunity. This has been a busy year for the Executive Committee and Council of the ECA. The first achievement has been the approval of the statutes: the defining document for the Association. We now have guidelines to follow for future activities. We also started an electronic newspaper called ECA News, available via the Internet. The aims of ECA News are to establish direct and rapid contact among ECA Council members and the entire Crystallographic Community to serve as a vehicle for open discussions about new ideas and themes of common interest and to future ECA activities. We urge you to read and contribute to the ECA News.
The ECA has established Special Interest Groups (SIG's) to organize microsymposia at future meetings that have wide ranging authority to organize meetings, schools and workshops in their area. The first SIG's were approved in Prague, and several others are in development. I invite people to look at the ECA News to see how to join existing SIG's and form new ones.
The IUCr has officially recognized three regional associates: American, European and Asian Associations. It is obvious that at this time the European Association should represent and recognize, in addition to crystallographers in Europe, also those in Africa and the Mediterranean as full members of the ECA. We look forward to a wider membership by African countries. A flourishing ECA will be vital to the future of the IUCr.
Crystallography in Novosibirsk
40 years ago, G.B. Bokii, a corresponding member of the Russian Acad. of Sciences, established a crystal chemistry lab in the new Institute of Inorganic Chemistry, Novosibirsk. Today the lab completes over 40 crystal structures yearly. These include metal oxides (R.F. Klevtsova and S.F.Solodovnikov), transition metal complexes with organic ligands (G.V. Romanenko and N.V. Pervukhina), natural and modified zeolites (V.V. Bakakin) and chalcogen-containing metal carbonyl clusters (N.V. Podberezskaya and A.V. Virovets). Other studies concern analysis of crystal-forming factors including formation conditions, phase transformations, packing regularities of complex coordination compounds (N.V. Podberezskaya), and close-packed atomic nets and sets ordered via a system of elastic planar standing waves (S.V. Borisov). A study is in progress on volatile compounds that form mono- and melting layers on crystalline substrates. Perfectly oriented polycrystalline films are obtained for some compounds and conclusions concerning the structural organization of the layers (I.A. Baidina and S.A. Gromilov). We also maintain a database of "Inorganic Crystal Structures", with emphasis on technical materials (S.A. Magarill). The work of the lab forms a significant part of the contents of the Journal of Structural Chemistry published by the Inst. of Inorganic Chemistry. For more information contact: E-mail: firstname.lastname@example.org.
Advances in Australia
Small Angle and Surface Scattering
Australian facilities for small angle X-ray (SAXS) and neutron (SANS) scattering and reflectometry are expanding. Forty scientists whose interests ranged from biology through chemistry, physics and materials science to engineering attended the first small angle and surface scattering meeting held at the Australian Nat'l U. (ANU) in April 1998. These techniques are used to examine the detailed structure of condensed matter on scales from about 1 to 100 nanometers, in the supramolecular nanostructure range. By use of isotropic substitution or tuning the wavelength it is possible to selectively highlight different components in bulk materials and all types of surfaces and to follow chemical reactions and microstructure and texture formation at a scale inaccessible to ordinary microscopy or light scattering. New instruments now available include an X-ray reflectometer at the Research School of Chemistry; two more SAXS machines at ANU and the U. of South Australia; and a SAXS/Grazing incidence X-ray diffraction on "BigDiff" at the Australian Nat'l Beamline Facility, Tsukuba. Applications from the area of materials included studies of templated mesoparticles silicates, titania/zirconia nanoparticles, composite films of silica and organic surfactants, colloidal silica, and quantum well semiconductor devices. More direct applications to petroleum geology, domains in wood pulps, and activated carbons for water treatment were presented. The meeting left a clear impression that with the new apparatus these techniques can provide a new view of structure in a range in the past thought too large for chemistry but too small for engineering. (Philip Reynolds)
SKETCHES OF AUSTRALIAN LABORATORIES
St. Vincent's. The Protein Crystallographic Unit at St. Vincent's Inst. was founded by N. Isaacs in 1978. While at St. Vincent's, Neil solved the structure of a "goose-type" lysozyme and crystallized human chorionic gonadotropin, a hormone involved in early pregnancy. In 1991, the appointment of M. Parker as Head of the Unit was supported by the Wellcome Trust. The Unit was renamed The Ian Potter Foundation Protein Crystallography Laboratory. It is well equipped with a Riguku RU-200 rotating anode generator, two MAR-research image plate detectors and cryo-cooling equipment from Oxford Cryosystems. The lab has been fortunate in attracting talented postdoctoral fellows including M. Wilce, B. Kobe, J. Rossjohn and S. Feil. The lab has concentrated in three major areas of biology over the last seven years; membrane-interacting proteins, detoxifying enzymes and protein kinases. Particular highlights include the structure determinations of aerolysin, prefringolysin O, twichin kinase and various glutathione transferases. (M. Parker)
University of Canterbury. The U. of Canterbury Chem. Dept. upgraded a Siemens P4 diffractometer to a SMART CCD system at the beginning of May 1997. Making it possible to gather two data sets every 24 hours. The SMART is heavily used for wood fibre diffraction determining the preferred orientation of cellulose crystallites in timber. This industrial application has proved both interesting and lucrative. There are many fascinating potential applications in studying powder diffraction in almost real time. (W. Robinson)
Monash University. A new macromolecular X-ray lab is being setup at Monash U. following the appointment of O. El-Kabbani. A Rigaku RU-300 rotating anode with a MAR-345 image plate detector system and a Oxford cryogenic low temperature system and an SGI 02 workstation. (O. El-Kabbani)
University of Western Australia. The two new area-detector diffractometers at the Crystallography Centre at the U. of Western Australia were officially "blessed" on Wednesday, July 29,with a gathering of financial backers. The BRUKER Smart1000 AXS has been collecting 140 data sets per month and a MAR345 Image-plate system has been installed and tested. At this opening science-fest S. Hall, A. White, V. Streltsov and M. Wilce outlined future activities of the Centre in their respective areas. M. Wilce heads the macromolecular effort and holds a joint appointment with the Crystallography Centre and the Dept. of Pharmacology where he has facilities for bacterial expression, purification and crystallization. Matthew's macromolecular group will be studying an integral membrane protein - mechanosensitive channel protein, protein/DNA complexes and complexes of sub-units of ATPase. (S. Hall, M. Wilce).
(Taken from Soc. of Crystallography, May '98 Australian Inc. Newsletter)
Supramolecular Chemists and Crystallographers continue to produce remarkably versatile, complex, self assembling molecules, many of which are elaborate multicomponant systems of organic molecules stitched together with cations. The structure included inventively tailored channels, frames, pillared chambers, and multistoried rabbit warrens. Representatives from most of the leading laboratory in the world were gathered in Warsaw, Poland in July 1998 to discuss the latest supramolecular structures. The meeting was organized by Janusz Lipkowski and Kinga Suwinska, Jean-Marie Lehn (France), Nobel Laureate and pioneer in the field was the Honorary Chairman of the International Scientific Committee.
In a brilliant opening lecture combining elegant chemistry and a conceptional overview, Lehn contrasted molecular and supramolecular nano structures. He said that the principal difference between them is that in the molecular approach the molecules are synthesized with preorganized strategies in a traditional way, while supramolecular structures are self-assembled arrays that are spontaneously generated. Lehn's work demonstrates the presence of a great deal of fore thought in directing how molecules interact in the self assembly process. He stresses the reversibility, diversity and "healing" process of his systems. The same building blocks can be induced to rearrange under certain conditions. By combining anions with fixed association sites and cations that favor types of coordination (octahedral, tetrahedral, pentagonal) Lehn and company have produced interlocking grids with remarkable dynamic properties.
George Wipf presented beautiful dynamic simulations of the partitioning of complex ionophores between water and chloroform that showed good correlation with observed patterns in ion transportation and selectivity. George Gokel (USA) presented biological data suggesting that his covalenty linked cyclodextrins function as Ca+2 channels despite what appears to be insufficient length and amphiphilicity to permit membrane spanning and charge shielding presumed to be required for function. He has data that he feels rules out shuttle mechanisms, oligomerization or detergent effect with respect to his ion transporters. Careful study of patterns in self assembly and molecular recognition have raised question about subtle interactions including unconventional hydrogen bonds involving conjugated systems and covalently bound halogens. Ingeborg Csoregh (Sweden) presented evidence that, unexpectedly, CH...Cl interactions play a greater role in molecular self assembly than Cl...Cl interactions.
Extensive studies of bile acids (Mikiji Miyota, Japan) reveal interesting patterns in clathrate assembly associated with the chirality of four possible isomers of 3,7 dihydroxycholamide. Two isomers form complexes, two do not and four distinctly different crystal packing patterns are established. Tom Mak (Hong Kong) described the elaborate patterns arising from self association of the deceptively simple urea molecule. The complexes of the urea system seems to encompass classical inclusion compounds in which the urea molecules make up the host lattice at one extreme and supramolecular assemblys containing one or more urea molecules that are the nucleating guests in other crystal formations. If urea molecules are the host in some structures and guests in others, the many X-ray structures available may provide the data to clearly differentiate between these two phenomena.
Franz Schmidtchen (Munchen) reported that kinetics and entropy are more important than complementary fit in producing complex formation. This is in apparent conflict with the high degree of molecular complementarity seen in hundreds of crystal structures. Roger Bishop (Australia) created a family of structures with parallel channels running through them simultaneously designing supramolecule assemblies and the crystal systems they inhabit.
Reiko Kuroda (Japan) gave an elegant report on a system that seems to produce new isoforms as fast as she can determine their crystal structures. She is exploring details of how achiral molecules can induce chirality. She has found three different crystal forms of one racemic mixture. The second form rearranges into the third form upon exposure to a vapor of a pure enantiomer of the molecules. The polymorphs differ in the torsion angles of three phenyl substituents. Ashwini Nangra (India) described the relationship between chirality and ordered behavior in host-guest complexes. A symmetric guest will often be disordered in an asymmetric host site while an a symmetric guest will be ordered in the same environment. He described how an asymmetric host induces asymmetry in a symmetric guest.
Andre Colbert (France) discussed the 100 year history of attempts to distinguish the absolute configurations of the two possible enantiomers of the simplest chiral molecule, CHClBrF. There is evidence that the ratio of enantiomers in the naturally occuring racemic mixture differs by a few parts in 104. Attempts to measure this ratio have been undertaken on the belief that this will help establish how much time has elapsed since the big bang.
David Reinhoudt (The Netherlands) had to put a second floor on his apartment house when only midget molecules could fit on the first floor.
Thomas James (USA) described the 3D structure of the prion protein based upon the NMR data. Prion is a normal protein found in the brain. Accumulation of an aggregated form of the protein is the underlying cause of mad cow disease. The aggregated prion protein seems to be chemically identical to normal prion. The only apparent difference is conformational. James described intriguing examples of the influence of sequences upon the transformation of prion from its benign to its deadly form. Normal prion has an asparagine residue at position 178 and has isoforms with methionine (M) or valine (V) at position 129. When asparagine 178 is replaced with an aspartate it produces familial fatal insomnia in people having M(129) and Cruetzfeldt- Jakob disease in people having V(129). The NMR structures reveal potential interactions on a loop structure that brings residues 129 and 178 close to one another.
Although the potential for using supramolecular systems for nanoscale assay, chemical purification, processing, signalling and information management is proclaimed by all, the generation of these beautiful and complex structures is running well ahead of applications. Those at the forefront of practical application include Gerald Bradshaw (USA), Hans-Jörg Schneider (Germany), Torsten Strunz (Switzerland), Ronald Breslow (USA), Anthony Coleman (France) and Peter Dervan (USA).
Bradshaw gave one of the most practical talks of the meeting. He has designed and synthesized a family of molecules with high specificity and selectivity for monovalent and divalent ions. He is using a battery of complexing agents to purify the water in an old copper mine and separate the ions for reclamation. His recovery of palladium, chromium, bismuth, and mercury demonstrated creative and profitable use of ion complexing agents.
Schneider presented examples of molecule switches in which an ion triggers a conformational change that leads to molecular association that produces a fluorescent signal. Strunz placed an antibody in the sensing tip of an atomic force microscope and has created a very specific molecular sensing device. Breslow and Coleman have designed functional enzyme mimics.
Using novel chemical building blocks, Dervan is rewriting the genetic code in an effort to combat HIV. He discussed polynucleotide specificity of small hairpin polyamines in the major groove of B-DNA with remarkable potential for medicinal applications.
The Seventh joint meeting of Slovenian and Croatian crystallographers was held in Spa Radenci, Prekmurje, Slovenia, June 18-20, 1998.
There were four invited plenary lectures: Three Decades of Solid State Reactions, from Photodimerization to Methyl Transfer (M. Kaftory, Italy), How to Avoid Unnecessarily Low Symmetry (E. Tillmanns, Austria), High-Resolution Electron Microscopy (HREM): Image Precessing Analysis of Defects and Grain Boundaries in nanocrystalline Materials (A.M. Tonejc, Croatia), Protein Function through Crystallography (K. Djinovic Carugo). There were 40 oral contributions dealing with all aspects of crystallography and its applications in fundamental, chemical, physical, protein and materials research. The participants enjoyed a pleasant trip to wine cellars in Gornja Radgona and the conference dinner in the local pub "Janzev vrh" in a vineyard near Spa Radenci. The program is displayed on the www at: www. uni-lj.si/www.kem/meeting.htm.
The meeting was organized by the Slovenian Crystallographic Soc. and Croatian Crystallographic Assn. Financial sponsors included the Ministry of Science and Technology of Slovenia and the Fac. of Chemistry and Chemical Technology, U. of Ljubljana, Philips (The Netherlands), Anton Paar (Austria), Bruker-AXS (Germany), Huber (Germany), Molecular Structure Corp. (Europe), Nonius (The Netherlands), Stoe & Cie (Germany), Krka (Novo mesto, Slovenia) and Labena (Ljubljana, Slovinia).
The Eighth Croatian-Slovenian Crystallographic Meeting will be held in June 1999 at the Istrian coast in Croatia.
Turn 'em Loose
Votes cast in the Nature Structural Biology poll on coordinate release were as follows:
Yes vote: ............855 ..(67.5%)
No vote: 406 (32.3%)
(June '98 Nature Structural Biology)
Just the Facts
Sir John Meuriz Thomas, ScD, FRS, presented a lecture in Cambridge, England in Jan. 1998 entitled "Microscopic Strucure: Minerals, their Derivatives and Applications". A splendid synopsis of the presentation was reported by M. Moore in the June 98 BCA Newsletter. The following thought provoking comments are from Moore's review. -ed.
The total number of minerals is a mere 3700, or so, compared with more than ten million different chemical compounds. There are four million species of insects (of which 300,000 are beetles). This fact prompted JBS Haldane to remark that he didn't know much about the nature of God, except that He was "inordinately fond of beetles"! Lord Kelvin, wrote in 1904 about the chirality of quartz that there were left and right handed varieties, with slightly more specimens of left than right. There are left and right handed versions of the 100 or so amino acid, the basis of life itself: and Nature appears to use about 20, all of which are left handed. The molecule of the drug Aspirin crystallizes in 29 different forms, which prompted someone to remark that there were "twenty-nine different ways of getting a headache!" The recurring themes throughout Sir John's lecture were the relationships between each individual crystal structure and the properties (chemical and physical) of the substance. Questions such as "Can one play with stoichiometry?" lead into ideas employed in modern materials science and catalysis. Perovskites get their name from a Russian finance minister of the last century and their structures form the basis of most modern high-temperature superconductors. 25000 such structures have been determined in the past decade! Sir John concluded his brilliant lecture with the example of ZSM-5, a porous catalyst synthesized in America in the early 1970's but recently discovered to be naturally occurring by Italian geochemists in Antarctica. It has a structure based upon rings of 10, 6, 5, 5, 5 and 6 members. Amazingly, the same pattern is depicted on the walls of a mosque built in Baku, Azerbaijan in 1086! Sir John finally remarked, "There's nothing new under the Sun!"
Nibbling the Bullet
Prof. X was a physicist's physicist who never lost his passion for science, his imagination, or his irrepressible enthusiasm. Although the years dimmed his vision, stiffened his fingers, and, one must admit, somewhat dulled his mind, his students revered him. X was buried surrounded by his notebooks, his laboratory equipment, his stores of supplies and spare parts, and his students. By refusing to let death itself interfere with his research, he has added yet another first to his illustrious record: First physicist to pursue posthumous research. But much as I admire X's dedication to science, I cannot conceal some misgivings. Young scientists may turn their backs on academic careers when they notice that the faculty positions are all filled, for eternity. If professors refuse to retire at an appropriate age, morale throughout the department will inevitably suffer. And if I may be permitted a private word to Professor X, we think you are wonderful, but this is a good time to give up your Chair, to step aside or roll over, whichever you prefer. Young scientists are waiting for an opening and while they wait, your department is going broke paying you.
D. Kleppner (June '98 Physics Today)
(Editors note: I hope Kleppner
will forgive me for abbreviating his wonderful article in Physics
Today to these few lines due to page restrictions. I urge everyone
to read the full text.)
Protein Society Officers
President-Elect: C. Dobson
Catholics and Lipsticks
A letter in 'The Guardian' from P. Gorman notes that in 1996-7 "while 11% of people in England and Wales are Roman Catholic, 17% of those in prison are". Gorman's mother, Kathleen Lonsdale, spent a month in Holloway prison in 1943. She was a Quaker and had refused to pay a fine for not registering for firewatching. On arrival a friendly inmate whispered that it was best to register as a Roman Catholic. Catholics were issued bibles with red covers, which, if wetted, could produce a passable substitute for lipstick. Protestants were given blue-covered bibles. Lonsdale used this anecdote to illustrate the pitfalls of interpreting statistics.
N. Dawson, with assistance from A.
Mackay and the BCA Newsletter
Patterson Award to Bricogne
G. Bricogne will be honored with the Patterson award for his fundamental analysis of structure factor statistics and implementation of optimal computational algorithms to update, sample, and evaluate accurate joint probability distributions of structure factors at any resolution given strong, phased reflections and to combine all sources of phase information with that shown by Patterson to lie within the amplitudes themselves. His most decisive accomplishments has been to transform statistical direct methods into a program for improving phase determination in the absence of atomic resolution X-ray data. Girard was born in 1949 in Aix en Provence, France. He studied for the Ph.D. degree with D. Blow at the MRC Lab of Molecular Biology in Cambridge, England, where he developed the use of noncrystallographic symmetry for protein and virus structure determination. He implemented real-space averaging in new computer programs and used them in the solution of the first two virus structure determinations at atomic resolution (TMV and TBSV) with A. Klug and S. Harrison. His first independent position was at the College of Physicians and Surgeons, Columbia U., NY, where he retains an appointment. From 1993 he has worked at the MRC in Cambridge, where he holds a Howard Hughes Int'l Res. Scholarship. He is the recipient of numerous awards, notably the Prix Grammaticakis-Neumann of the French Academy of Sciences and the Dorothy Hodgkin Prize of the British Crystallographic Assn. Members of the Patterson Award Selection Committee were L. Brammer (U. of Missouri-St. Louis), Chair, H. Berman (Rutgers U.), C. Carter (U. of N. Carolina), J. Kelly (U. of Connecticut).
(from the ACA Fall '98)
Discover Discovers Noever's Discovery
David Noever, a NASA Marshall Space Flight Center biophysicist received one of the Discover Magazine 1998 awards for his drug discovery software. Noever's technique employs a genetic algorithm that starts off with a molecule known to have a specific biological activity and interacting with a specific target molecule. The program begins randomly rearranging the atoms and substituting some atoms for others. Using the information from a database and numerous physicochemical criteria, the program then evaluates for each molecule the probability that it will be effective or 'survive' to the next generation. After literally trillions of reproductive cycles - or a few days of evolution on a dedicated computer chip - the software generates the structures of promising drug candidates. "The investment in drug research and its social consequences are so high" he says, "that doing 5 percent better than random search is a huge improvement".
Wüthrich wins Kyoto
K. Wüthrich, professor of molecular
biophysics at the Swiss Federal Inst. of Technology, was honored
for his work in using nuclear magnetic resonance to determine
the structure of proteins and nucleic acids.
Pure but Poor
In the United States the news of Röntgen's discovery of X-rays was announced by the New York Times on January 16, 1896. Thomas A. Edison, immediately recognized the economic possibilities and began exploiting X-rays. Edison said "Prof Röntgen probably will not draw one dollar profit from his discovery. He belongs to those pure scientists who study for pleasure and love to delve into the secrets of nature. After they have discovered something wonderful someone else must come to look at it from a commercial point of view. This will also be the case with Röntgen's discovery. One must see how to use it and how to profit by it financially." Indeed, while Edison demonstrated a wealth of uses for X-ray technology, Röntgen could not pursue his own studies in later years because he could not afford an x-ray tube. While medical science made great strides with X-ray studies, the nonmedical scientific community at first did not. It was not until 1912 that Max von Laue demonstrated that crystals diffract X-rays.
Maureen M. Julian, VA Polytech Inst
and State U., in Chemical Heritage Magazine
Pure and Profitable?
In a review of "Pasteur's Quadrant: Basic Science and Technological Innovation" by Donald E. Stokes, W. Lepkowski comments that Pasteur's life demonstratedhow rich, rewarding research can be done in a world not divided into basic and applied interests, a world that simply needs to have problems solved. Lepkowski urges scientists to seek ways of connecting the work they do with solutions to social and economic problems.
Web Pages on BCA Site for
The scope for in situ diffraction experiments has increased enormously over recent years as more intense sources of X-rays and neutrons have enabled experiments to be carried out on smaller samples or faster transformations, or in environments with poor access to the probe. Pannetier and his colleagues are studying chemical and structural changes that occur inside a solid-state battery as it discharges and the cell reaction proceeds. Neutron diffraction provides a direct probe of these processes in real time in the chemical environment most relevant to the problem. A web page is being set up on the BCA web site to provide an information source on techniques and facilities, areas of activity and practitioners, for experts and would-be users. A. Harrison and K. Crennell are setting up a draft page at http://gordon.cryst.bbk.ac.uk/BCA/insitu/index.html. The page will focus initially on activities in the UK, concentrating on neutron diffraction and X-ray techniques, with links to the more specialized information held at the CLRC Lab by the ISIS Facility and the SRS Daresbury. In the future, the scope of the activities and practitioners will extend beyond the UK and may also include other structural probes such as EXAFS.
Catchall for Chemists
Check out news updates, an online magazine,
job and conference notices, product info, and more at a new site
run by the Royal Soc. of Chemistry for a network of 30 national
chemistry societies, http://www.chemsoc.org.
Physicist A. Sokal jolted the world of sociology with his hoax paper on quantum mechanics and postmodernism in the journal Social Text. The Post-modern Generator , a computer program that writes essays by linking up quotes and jargon can be found at http://www.cs.monash.edu.au/cgi-bin/postmodern.
Sept. '98 Science
The Impact of Electronic Publishing
The Proceedings of the International Workshop organized by Academia Europaea and the Wenner-Gren Foundation which took place in April 1997 is now available online: http://tiepac.portlandpress.co.uk/tiepac.htm
In The Impact of Electronic Publishing on the Academic Community experts from a wide variety of backgrounds discuss the plans for implementing electronic publishing in their specific subject areas. Topics covered include: ·The present situation and the likely future, ·Legal and political issues, ·The content and quality of academic communication, ·Social and cultural issues, ·Digital libraries and archiving of electronic information, ·Access to scientific data repositories.
The online version of this book is fully searchable with links from the text to references and hot links to other web sites and e-mail addresses. There is a complete list of contributors and participants of the Workshop including contact details.
Adam Marshall, Portland Press
Other Websites of Interest
·Medline searching (http://www.nlm.nih.gov/) - now open to the public for free, no registration required, courtesy of the National Library of Medicine, a branch of the National Institutes of Health
·Rare and well-done tidbits from the Annals of Improbable Research (http://www.improb.com/)
·The NIST Online Reference Databases (http://www.nist.gov/srd/online.htm) - include a section on physical reference data such as physical constants, units and conversion factors; atomic and molecular spectroscopy; nuclear physics; and condensed matter physics.
·The ESG Biology Hypertextbook Home Page (esg-http://www.mit.edu:8001/esgbio/7001main.html) - Covers biology, chemistry, biochemistry and recombinant techniques.
A. M. Zamorzaev (1927-1997)
Professor Alexander Mihailovich Zamorzaev, doctor of physical-mathematical sciences and a world-renowned scientist in the field of geometrical crystallography and discrete geometry, died on Nov. 1, 1997. He was born in Leningrad on Jan. 23, 1927, and graduated in 1950 from the U. of Leningrad where he received an M.A. degree in 1953.
In his dissertation "Generalization of Fedorov Groups", he developed the general theory of antisymmetry. Beginning with a small group of students, Zamorzaev established the Kishinev Geometry School at the newly-opened U. of Kishinev (KGU), a scientific center for the study of discrete geometry in the USSR, and site of the Second General Geometry Conference in Harkow in 1964.
A.M. Zamorzaev is the author of three important theories of geometry and mathematical crystallography, those of 1) multiple antisymmetry; 2) similarity symmetry and conformal symmetry; and 3) P-symmetry, including generalizations of A. V. Shubnikov's antisymmetry and N. V. Belov's color symmetry. The three theories were the basis of his doctoral dissertation "Theory of Antisymmetry and its Different Generalizations". Under the scientific guidance of Zamorzaev, 107 graduate thesis, ten M.A. dissertations and three Ph.D. dissertations were completed. Kishinev's followers applied the theory of P-symmetry to the study of multidimensional crystallography and, the discrete symmetry groups of Lobachevski and Minkowski spaces. The methods developed by Zamorzaev in the field of P-symmetry opened new prospectives for further generalizations.
The works of A.M. Zamorzaev are modern, relevant and well received. He was awarded the Fedorov Prize of the Acad. Sci. USSR in 1973 for fundamental contributions to the development of the theory of symmetry, and the Republic Moldova prize for Science and Technology in 1974 for his fundamental study of discrete geometry. In 1977 he received a honorary title for his accomplishments in science and pedagogy, and in 1989 he was elected Correspondent-member of the Acad. Sci. R. Moldova.
A. F. Palistrant, S. V. Jablan
Anne Sayre (1923-1998)
I am a little sorry now that when I learned that Newsletter editors were seeking someone to write a notice about Anne for the ACA Newsletter, in my love for her I volunteered. I feel that it would have been fairer to her if what she was had been said by someone not so close to her. But having agreed to do it, here I go.
Anne was not a scientist. In 1943, having gone to Radcliffe College and gotten a degree in government, she joined the Radiation Laboratory at M.I.T. to do her bit for the war effort; her job had to do with ordering special-design transformers for the lab. She never really came to know what a transformer was, and within a few months, feeling that her efforts were really helping our opponents more than ourselves, she left the lab for a job she could handle. She was there long enough, however, for us to meet, and shortly after the war we married.
But if not a scientist herself, she cared for scientists and in an important sense understood their work; married to a scientist, she often said that she was a camp-follower to the scientists. And she was articulate. From about the mid-40s to the mid-70s, she was a successful writer, mainly of short stories, of which several found their way into the Foley's and the Best American Short Stories collections. When in 1949 we went to England so that I could study crystallography under Dorothy Hodgkin, she helped keep us financially afloat with her sales of stories, and with her job as an editor at the Oxford University Press. It happened too, in 1949, that she met Rosalind Franklin, and they became fast friends. We saw Rosalind fairly frequently through the next two years, while we were in Oxford and she in London, this period covering most of the period of Rosalind's work on DNA, though not the final months, as we came home to the U.S. in Sept 1951, a few months prior to the solving of the DNA structure. In the next few years she visited us several times in the U.S., and I think it was in 1957 that Anne helped nurse her in England following her unsuccessful operation for cancer. Rosalind died in 1958.
Time passed again. In 1962 Crick, Watson, and Wilkins received the Nobel prize for the DNA structure, and in 1968 Watson published "The Double Helix". That book, although interesting and good reading, was felt by most crystallographers to be unfair to Rosalind and to undermine the spirit of friendship and cooperation in which crystallography had traditionally been done. In 1969, at the Eighth International Congress, which was held that year at SUNY Stony Brook, just a few miles from where we then lived, a number of crystallographers suggested that Anne should write a book in answer to Watson's. Anne said "It's your science, why don't you write it?", but in the end agreed that she would do so. The rest I think most people know. She worked 5 years on "Rosalind Franklin and DNA" (and incidentally received much help on it from Francis Crick), and it was published in 1975. I think the situation today is truer and better for the book having been written. The book is still in print, and seems to win about a thousand readers each year, mainly in the colleges.
Following that effort, Anne treated herself to a long-standing wish and, at the age of 52, went to law school, getting her degree quite high in her class at NYU Law School. She did pro bono law work for a time, and then, learning of the body of environmental law then being created by the New York State legislature, devoted much of her later years to beneficial application of that law locally in the beautiful coastal area in Long Island in which we lived. Still later she became the much-loved justice of our local court, a position which she filled until about a year and a half before her death.
She was an excellent public speaker, and the talks which she gave from time to time about Rosalind, as at the 1983 ACA Lexington Ky. meeting, or about Dorothy Hodgkin at the tribute to Dorothy and Pauling given at the 1995 ACA Montreal meeting, I believe are still remembered. She loved crystallography and crystallographers.
She died on March 13, 1998 in Somerville NJ of pneumonia and the complications of scleroderma, the disease against which she fought for the last decade of her life.
David Sayre, from the ACA Newsletter
It's in the Bank
There are currently over 400 completely sequenced organisms in GenBank, including 378 viruses, 16 bacteria, Saccharomyces cerevisiae, and a number of plasmids and organelles. Nat'l Ctr for Biotechnology Information (NCBI) makes these available in a variety of ways to accommodate the needs of the scientific community. NCBI has collected preliminary sequencing data on 18 microbial genomes and has made these data available for BLAST sequence similarity searching as part of the BLAST service at http://www.ncbi.nlm.nih.gov/BLAST/.
from NCBI News July '98
User Fee for Protein Database
Plagued by a funding crunch and inundated with new data, SWISS-PROT, a widely used amino acid database, will soon start charging a fee to industrial users. SWISS-PROT contains sequences and other information on more than 70,000 proteins and is used by some 200,000 researchers in 100 countries, according to its developer, Amos Bairoch of the University of Geneva. But managers have a back-log of about 150,000 computer-generated sequences from which to winnow out protein information, and the database's $3 million-a-year budget is only half of what it needs, he says.
N. Williams & R. Stone (July
Electron Crystallography Database
S. Hovmöller and T. Weirich have set up an Electron Crystallography Database, at Stockholm U. for images and datasets for use in teaching, for testing new theories or algorithms of image processing/simulation etc. The database will be freely accessible through the Internet, and everyone can submit information. All datasets submitted are to be free for anyone to use, provided acknowledgement is given.
Philips Acquires Active Impulse Systems
Philips Analytical of Almelo, The Netherlands, has acquired Active Impulse Systems (AIS) of Natick, Massachusetts (USA).
AIS is a semiconductor metrology equipment manufacturer with a reputation for the development of opto-acoustic technology products in the growing field of thin film metrology. Their products offer a solution for giving fast and non-destructive measurements, including thickness and uniformity, of opaque metal thin films, including copper, in silicon wafer processing, a key aspect of the semiconductor manufacturing process.
Philips Analytical is a leading supplier of instrumentation and software for x-ray diffraction and x-ray fluorescence spectrometry.
AIS's customer base will benefit from the transaction through a customer support network in over 60 countries.
For further information, contact: J. Cohen, Philips Media Relations, Tel: 31 20 5977213.
New Micro-Focus X-Ray Source
Oxford Instruments X-ray Technology Group has introduced a new 90kV (80W) micro-focus X-ray source ideally suited for single crystal diffraction applications. The new UltraBright series features a unique anode design allowing 2 mm coupling between the anode and X-Ray optic, as well as power loading of 2 watts per micron. The combination of these features allows for brightness equivalence associated with rotating anode sources at a fraction of their cost. Complete with power supply and controller, further information on this new product is available at www.oxfordxtg.com or Tel: 831 438 5742; e-mail: email@example.com
Gold in them there Structures
Data Mining in Crystallography, the 29th Crystallographic Course at the "E. Majorana" Centre, Erice, Italy to be directed by T.L. Blundell (Cambridge, UK) and S. Fortier (Kingston, Ontario, Canada) May 12-23, 1999. Data mining deals with extracting useful information, such as general rules and patterns, from large databases. With the rapid growth in scientific databases, it is essential to be able to synthesize, organize, compare and understand the information contained in databases so as to achieve the transition from databases to knowledge bases. With readily available electronic communication channels, the databases have become universally accessible and prime for exploitation. The need for computational tools to assist in data mining processes is pressing.
Crystallographic databases were established in the 70's for proteins (PDB, Brookhaven, USA), organic and organometallic compounds (CSD, Cambridge, UK), inorganic compounds (Karlsruhe, Germany) and metals (CRYSTMET, Ottawa, Canada).
The school will explore the methodological advances needed for effective and efficient data mining in the crystallographic domain. The application of these methodologies to drug design, protein structure prediction, genomics and materials design will highlight the discussions. The meeting will bring together researchers from the areas of crystallography, informatics and machine learning for in-depth discussion of topics which will include: a) Fundamental concepts; b) Methodologies and tools; c) Major applications; and d) Biotechnology and bioinformatics
Speakers include: F.H. Allen (UK), H. Berman (USA), P. Bourne (USA), G. Desiraju (India), J. Glasgow (Canada), G. Klebe (Germany), R. Lathrop (USA), L. Leherte (Belgium), C. Orengo (UK), D.C. Rohrer (USA), A. Sali (USA), J.L. Sussman (Israel), D. Vercauteren (Belgium) and S. Wodak (Belgium).
Applications should be mailed (or e-mailed) by Nov. 30, 1998 to P. Spadon. For further information contact: P. Spadon, Dept. of Chem., Via Marzolo 1, 35131 Padova, Italy; Tel.: 39 049 827 5275, FAX: 39 049 827 5239, E-mail: (open each day if present) firstname.lastname@example.org.
Courses in Brazil
Three short courses will be given in Brazil as part of a joint Nat'l Academy of Sciences and the AMC (Mexican Academy of Sciences) Program of Activities in Latin America.
The Advanced School of Macromolecular Crystallography, Nov. 30 - Dec. 6, 1998 in São Carlos, Brazil, is an intensive one week course for scientists in South America and Mexico who are already experienced in x-ray structure determination. Participants will receive advanced tutorials and computer-based practicals that emphasize techniques and approaches to processing data and to the solution, refinement and analysis of macromolecular structures. For information contact: G. Oliva, email@example.com; FAX: 55 16 273 9881; Tel: 55 16 273 9874.
A course in Computational Genomics will be offered Jan. 24-30, 1999, and will be held at U. of São Paulo. This course is for biologists seeking advanced training in biological sequence analysis. For information contact: E. Massad, FAX: 55 11 2809839, firstname.lastname@example.org.
The third course, Structural Determinations by NMR: New Approaches will offered Feb. 3-7, 1999. It will be a one week workshop directed at molecular biologists and biochemists intereted in learning how NMR can be applied to their reserach problems. For information, contact: S. Ferreira, FAX: 55 21 270 8647, ferreira@ bioqmed.ufrj.br.
ACA/AACG Spring Meeting
The meeting will begin with workshops on Saturday, May 22, followed by lectures and poster sessions from Sunday, May 23 to Thursday, May 27, 1999.
Topics will include: Two Decades of Synchrotron Radiation Research; Dynamics at and Below the THz; Alternate Methods of Structural Characterization; Structural Transitions and Poly(a)morphism; Structural Genomics and Data Mining; Glycoproteins and Glycobiology; Structure and Function of Large Macromolecular Complexes; Computational Methods; Optimizing Expression and Purification; Hot New Structures; Structures and Mechanism of Enzymes; Combining Crystallography with Other Biophysical Techniques; Applications of Resonant Scattering to Materials Science; Structure Solution using Powder Data; Neutron Data of Short Range Ordered Materials; Teaching Crystallography to Non-Crystallographers; When the Single Crystal Diffraction Experiment Leaves Questions; Techniques using CCD Detectors; X-ray Data Collection at 3rd Generation Synchrotron Sources; Solution Properties and Molecular Interactions; Crystal Nucleation; Mechanisms; Nucleic Acids; Membrane Proteins and 2D Crystallization; Macromolecular Assemblies; Techniques; and Optimization.
The abstract deadline is Dec. 15, 1998. Abstract submission and meeting information are available at www.hwi.buffalo.edu/ACA/ACA-Annual/Buffalo/Buffalo.html.
A selection of future meetings.
Extensive lists appear regularly in J. Applied Crystallography,
the BCA Newsletter and the ACA Newsletter. Corrections and new
listings are invited by the Editor.
6-10 ® Molecular Graphics and Modelling Soc. 1998 Int'l Meeting. San Diego, CA, USA. Contact: P. Graber, The Scripps Res. Inst. MB-5, 10550 N. Torrey Pines Rd, LaJolla, CA 92037 USA; email@example.com; http://www.mgmsoa.org.
21-23 ® XXIX Nat'l Seminar on Crystallgraphy.
Chennai (Madras), Tamilnadu, India. Contact: V. Pattabhi, Convener,
U. of Madras, Guindy Campus, Chennai - 600 025, India; crystal@ giasmd01.vsnl.net.in
24-30 * Computational Genomics. Sao Paulo, Brazil. Contact: E. Massad; FAX:
55-11-280-9839; firstname.lastname@example.org. See Page 23.
3-7 * Structural Determinations by
NMR: New Approaches. Brazil.
Contact: S. Ferreira; FAX: 55-21-270-8647; email@example.com. See Page 23.
6-9 * 17th Advanced Beam Dynamics Workshop on Future Light Source. Argonne, IL, USA. Contact: FLS Workshop, Argonne Nat'l Lab, Argonne, IL, USA; firstname.lastname@example.org; http://www.aps.anl.gov/conferences/FLSworkshop/.
7-15 * BCA/CCG Seventh Intensive
Course in X-Ray Structural Analysis.
Durham, UK. Contact: J.A.K. Howard, 'BCA/CCG Intensive Course',
Dept. of Chem, U. of Durham, Durham DH1 3LE, UK; FAX 44 0 191
374 3745, email@example.com.
12-23 * Crystal Engineering : from Molecules and Crystals to Materials. Erice, Italy. Contact: P. Spadon, firstname.lastname@example.org; http://www.geomin.unibo.it/orgv/erice/crysteng.htm.
12-23 * Data Mining in Crystallography. Erice, Italy. Contact: P. Spadon, email@example.com; http://www.geomin.unibo.it/orgv/erice/datamini.htm. See Page 23.
22-27 * ACA '99. Buffalo, NY, USA. Contact: G.D. Smith, Mol. Biophys. Dept., Hauptman-Woodward MRI, 73 High St., Buffalo, NY 14203-1196, USA; firstname.lastname@example.org; www.hwi.buffalo.edu/ACA/ACA-Annual/Buffalo/Buffalo.html.
23-27 * 18th Int'l Conf. on X-ray and Inner-Shell Processes. Chicago, IL, USA. Contact: X-99 Conf. Office, Phys. Div./203-G122, Argonne Nat'l Lab, Argonne, IL, 60439-4843, USA;FAX: 630 252 2864; email@example.com; http://www.phy.anl.gov/x99/.
25-30 * 14th Int'l Conf. on the Chemistry of the Organic Solid State (ICCOSS XIV). Cambridge, UK; Contact: ICCOSSXIV@ ch.cam.ac.uk.
26-30 * 6th Int'l Conf. on the Structure
of Surfaces (ICSOS-6). Vancouver,
Canada. Contact: K.A.R. Mitchell, Dept. of Chem, U. of British
Columbia, Vancouver, BC V6T 1Z1, Canada; firstname.lastname@example.org; http://www.conferences.ubc.ca/conferences/events/icsos/icsos.htm.
1-3 * Structure and Dynamics of Molecular and Ionic Solids using Neutrons. Oxford, UK. Contact CJ Carlile; email@example.com.
1-6 * Eleventh American Conf. on Crystal Growth & Epitaxy (ACCGE-11). Tucson, AZ, USA. Contact: T. Gentile, ACCGE-11 Sec., PO Box 3233, Thousand Oaks, CA 91359-0233 USA; FAX: 805 492 4062; firstname.lastname@example.org; http://aml.arizona.edu/aacg/.
4-13 * 18th IUCr General Assembly and Int'l Congress of Crystallography. Glasgow, Scotland. Contact: http://www.chem.gla.ac.uk/iucr99/.
19-24 * XIII Int'l Biophysics Congress. New Delhi, India. Contact: email@example.com.