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On the Cover: Three examples of the power of X-ray diffraction and the inherent beauty of nature on a molecular, atomic and subatomic scale grace the cover of this issue. They are a new crystal form of water, a new morphology of B6O and a result of faster analysis of electron density.

1. The new form of B6O has ccp packing of B12 icosahedra with O atoms (red) in the cp layers and each O bonded to a B in three separate icosahedra. The centers of the outer twelve icosahedra are at the vertices of a cuboctahedron. The axial ratio (c/a) of B6O closely meets the ideal value required for unstrained icosahedral multiply-twinned particles. H. Hubert, B. Devouard, L. Garvie, M. O'Keeffe, P. Buseck, W. Petuskey and P. McMillan. [Nature, 391, 376-378 (1998)]

2. The newly-discovered ice XII, found within the stability region of ice V, has a density similar to that of metastable ice IV, which also occurs within the ice V region. However, the two phases IV and XII, though almost identical in density, are topologically very different. The structure was solved and refined from neutron data, taken at both ISIS and ILL, by C. Lobban, J. Finney and W. Kuhs. [Reprinted with permission from Nature, 391, 268-270 (1998) Macmillan Magazines Limited]

3. By combining synchrotron radiation at a wavelength of roughly 0.5 with charge-coupled device area detection, X-ray diffraction data on proline monohydrate suited to accurate determination of charge-density distribution was generated in one day. T. Koritsánsky, R. Flaig, D. Zobel, H.-G. Krane, W. Morgenroth, P. Luger. [Science, 279, 356 (1998)]

Contributors: F. Allen, D. Cox, R.E. Dickerson, R. Fonari, K.C. Holmes, T. Koritsanszky, J. Kumagi, P. Rizkallah, R. Smith, T. Terwillinger, B.C. Wang, A. Wlodawer, R.A. Young.

The IUCr Newsletter (ISSN 1067-0696; coden IUC-NEB) Volume 6, Number 1. Published quarterly (4x) by the International Union of Crystallography. Members receive the IUCr Newsletter by virtue of their membership in the IUCr. Second Class postage rates paid at Buffalo, NY and additional mailing offices. POSTMASTER: Please send changes of address to IUCr Editorial Office, c/o Hauptman-Woodward Medical Research Institute, 73 High St., Buffalo, NY 14203 USA.

Table of Contents


Letter From the President

Changing Times in Macromolecular Crystallography

The present debate over the release of macromolecular structural data (see letter by Alex Wlodawer, this issue) highlights the way this field has evolved. It also raises ethical and practical issues that sometimes seem to be in conflict.

It has always been an accepted principle among crystallographers that their data should be made available at the time of publication; this validates the results and makes the data readily accessible to other scientists. Macromolecular crystallography posed new challenges. The sheer size of the data files precluded publication in journals. The establishment of the Protein Data Bank (PDB) was a crucial, far-sighted event, but deposition remained largely voluntary.

Ten years ago the IUCr provided vital leadership, through its Commission on Biological Macromolecules, by formulating a set of criteria that were intended to encourage deposition of macromolecular data. Included in these were a proviso that coordinates could be withheld from release, after deposition, for up to a year (and structure factors for 4 years). This gave crystallographers time to gain benefit from the years of investment that went into inherently very risky projects, while ensuring that the data would soon be fully available. At the same time the IUCr, and individual crystallographers, continued to press journals to make deposition a condition of publication.

What has changed? The data are now of unparalleled value to biologists. Structure-based drug design is but one application and all kinds of creative uses are now being explored. Exploitation of the information coming from genome projects can only accelerate the value of structural analysis. The public good therefore argues for immediate release. On the other hand, the pressures imposed by industrial collaborations, or by the short-term nature of most funding for what is still risky, long-term research, remain. Much depends on the attitudes of journals and funding agencies. Some journals still do not require deposition and many do not check that deposition has occurred. A change in policy by only some journals may be counter-productive, prompting researchers to publish elsewhere, perhaps in journals that do not require deposition al all.

I believe that the IUCr should again take the lead. In my view, the first priority is that all data should be deposited. As regards the time of release (immediately upon publication, or after a short "hold") I personally favour immediate release. For any IUCr recommendation to have force, however, it must have the support of crystallographers worldwide. It is urgent, therefore, that members of our community make their views known, to me or to Wolfram Saenger and other members of our Commission on Biological Macromolecules.

Edward N. Baker

Letters to the Editor

Dear Bill,

In your editorial (Vol 5 No 4) you say "Unless you have been hiding under a rock you know that the 1997 Nobel Prize in Chemistry was for studies elucidating the structure and function of adenosine triphosphate."

Have I missed something or have you been at the whisky/whiskey? The structure of ATP was indeed determined in Cambridge, but it was many years ago (Nature, (1970), vol 225, 333-336) and not at the MRC. Did the Nobel Committee make a mistake?

Neil Isaacs, U. of Glasgow, UK

Dear Neil,
He who opens a can of worms may have to eat crow. I should have written "the structure and function of ATP synthetase".


Dear Bill,

Just got my copy of the IUCr Newsletter. As someone whose associates have similar problems reading my handwriting, I enjoyed reading about the slipup and your apology on "polluted water". However, earlier on the page Chris Gilmore's correction about the spelling of whisky (or is it whiskey?) has a new spelling for Glasgow - 'Glasqow'. I expect to see another letter from Chris in Issue 6 with a similar correction.

Joel Bernstein, Cambridge Crystallographic Data Center, UK

Dear Bill,

Has anyone tried polluted water for crystallization yet?

I thank you for including the write-up for the ACA Summer School in the latest IUCr Newsletter. However, there were two serious omissions in the list of lecturers: Robert Sparks and B.-C. Wang - the two co-organizers of the summer school.

The original list was alphabetically organized: (copied from original submission) "Course lecturers were N. L. Allinger (UGA), Wally Cordes (University of Arkansas), Richard Marsh (Cal Tech), Gary Newton (UGA), Ward Robinson (Canterbury University, New Zealand), John Rose (UGA), Robert Sparks (Siemens now Bruker Corp. consultant) and B.-C. Wang (UGA)".

Somehow, Allinger was moved to the end of the list and knocked out Sparks and Wang in the process.

Gary Newton, U. of Georgia, USA

Dear Bill

I am in the third year of a visiting professorship in Taiwan, having a great time, but would consider a relocation, US or foreign, for an interesting biological/medical problem with access to crystallographic facilities. I would require a living expense, salary, resident visa, and access to health insurance. My work on the ultra high resolution structure of lysozyme and anions, is finally in press in Acta Cryst D. Larry Steinrauf, (Prof. Emeritus, Indiana U. School of Medicine) Visiting Prof. of Biological Science and Assoc. Director of Int'l Collaborations, Office of Research Affairs, Nat'l Sun Yat-sen U., Kaohsiung, Rep. of China on Taiwan.

Larry Steinrauf, Taiwan

Dear Larry,

What a splendid way to spend your retirement, in the best tradition of the International Union. Perhaps you should organize a crystallographic peace corp.


Dear Bill,

I have read with interest Gert Friend's letter concerning structure validation with the program WHAT_CHECK (Vol. 5, No. 4).

Your comment reminds me that in their paper on crystallization of macromolecules, Giege' & Ducruix (1992) show a figure describing the increase in the number of reported macromolecular crystal forms from 1940 to 1988. I have used that figure to predict three possible outcomes with respect to the future of macromolecular crystallography.

The first possibility would be a spike function, i.e. exponential increase, followed by a vertical drop. The number of macromolecular crystals grown (and hence the number of 3-D structures reported) would drop to 0 in the near future due to the solution of the macromolecular folding problem starting from sequence information alone, a very bleak prospect since we would be out of jobs soon;

The second possible function is a sigmoid, ascending to a plateau region. From the Giege' & Ducruix paper, we should be near the inflexion point. This means that macromolecular crystallographers will have less and less work in the next 45-50 years. We ourselves are fine, but should not breed new generations of macromolecular crystallographers;

The third possibility is an exponentially ascending function, with the number of crystal forms reported reaching infinity in an asymptotic manner. With an infinite number of crystal forms, whose 3-D structures must be determined, there will be an infinite number of crystallographers required to solve these structure and report their results. The known universe will be populated solely by crystallographers.

Perhaps this is what religions call the End of the World, with the rising of the dead (all crystallographers, of course), the coming of the chosen one (different names in different religions), the Last Judgment (i.e. the number of errors and anomalies in the reported structures) supervised by the Head Crystallographer (different names for different religions, YAHVE is the one that comes to my mind right now, other possibilities being OMEGA PIU etc).

Reference: R. Giege', A. Ducruix, (1992), in "Crystallization of Nucleic Acids and Proteins, a Practical Approach' (A. Ducruix, R. Giege', Eds.), IRL Press, Oxford, pp. 12.

I look forward to hear your views on this matter.

F.M.D. Vellieux, CEA CNRS, Grenoble, France

Dear Fred,

Option three sounds like heaven to me.



If you like this Newsletter, don't tell us, thank our advertisers. Without their generous support, it wouldn't be possible. If there are vendors of scientific instruments, supplies and books that you use regularly, who are not among our advertisers, please let us know their names and addresses. We will contact them about using the pages of the IUCr Newsletter to reach their market in a cost effective manner.

The cover of this issue features some exciting recent applications of crystallography. We have attempted to highlight noteworthy crystallographic developments and applications in the pages of past issues under the headlines of Hot Structures and Notices. Because of the incredible scope, volume and importance of crystallographic applications, the editor cannot do justice to fields in a balanced and equitable manner. I have a file of structures of potential entries that seems to grow exponentially and I have yet to find an efficient mechanism to deal with it. I welcome nomination for inclusion in the Hot Structures and Advances pages. Since self citations are tacky, get your friends (assuming you have some) to recommend that your important work be cited in the Newsletter. A few years ago, Science began to honor the structure of the year, it might be appropriate for the readership of this newsletter to nominate and choose the top ten structures of each year. Nominations for that honor in 1998 are now open.

At the 1996 IUCr Congress in Seattle there was a session on Art and Crystallography. Because a number of crystallographers are talented artists, we would like to include samples of their work in the pages of the newsletter. A sketch by I. David Brown appears on page 16. In this case, I invite all crystallographer/artists to stop hiding their light under a bushel and come forward with work they would be willing to contribute to the pages of this newsletter.

IUCr Activities

Open Letter

To: Commission on Biological Molecules, IUCr

We, the undersigned, would like to request a revision of the IUCr policy on publication and deposition of data from crystallographic studies of biological macromolecules (Acta Cryst. A45, 658 (1989). It is our intention that if the policy gets revised, the new rules will be communicated to granting agencies and to scientific journals, in order to be universally accepted.

The current policy has been implemented on the basis of the discussions which had taken place a decade ago. In the meantime, there has been an incredibly rapid increase in the rate of determination of 3D structures of biomacromolecules, as reflected by the deposition of a new structure in the Protein Data Bank (PDB), on average, every five hours. Unfortunately, in parallel, an increasing proportion of depositors take advantage of the PDB's policy of allowing structures to be kept 'on hold' for up to a year after coordinate deposition. Consequently, as many as 45% of newly deposited structures are not available when the relevant papers are published.

When the issue of deposition was debated by the community ten years ago, the time needed to solve a macromolecular structure was often measured in years, and was rarely less than one year. The time needed for detailed analysis of such structures was also fairly long. The one-year hold on coordinates was therefore instituted to allow the authors to reap the fruit of their tremendous investment of time and effort. Due to recent advances in protein expression and purification, crystallization procedures, X-ray instrumentation, and computer software, the time needed to solve a structure is often shorter than the allowed hold period. In light of such developments, it is very difficult to justify withholding coordinates for any period once the paper has been published.

Biomolecular structure analysis has indeed succeeded in bringing 3D structures to the forefront of molecular biological research. This success has expanded both the interest in and utility of the information being deposited in the PDB. The molecular modeling community has grown and evolved considerably due to the expansion of this source of experimental data. The value of the data rests in their availability to the broader community. Methods are continuously being developed to analyze new structures and their relationships to the collection of existing structures. New uses for these data, such as statistical potentials for folding and threading calculations, and interface recognition tools, are evolving rapidly. No single research group can fully exhaust this wealth of information. The value of the resource grows proportionally to the timeliness of the data and to the number of scientists who have access to them. 3D structural information is also a crucial link elucidating the role of a translated region of a DNA sequence of unknown function.

We feel most strongly that the time has come to change the rules of deposition so as to ensure that the coordinates are released concomitantly with publication of the paper(s) describing the structure. We are convinced that without access to the coordinates, the structures cannot be utilized for comparison with other proteins, for theoretical analysis or, more and more importantly, for drug design. We propose that coordinates deposited at the PDB should be marked as either "for immediate release" or "to be released upon publication". We also recommend that the maximum hold for primary data, i.e., X-ray structure factors, and NMR-based restraints, be reduced from 4 years to 1 year. These changes would bring macromolecular crystallography into line with the requirements of other fields, such as gene sequencing, which have never allowed extended hold periods.

I would like you to print this petition in the IUCr newsletter. As discussed by us, this should be treated as a personal initiative at this time. If I find sufficient support, I will then submit the petition to the Commision on Biological Macromolecules of IUCr. Support (or opposition) messages should be sent to me (A. Wlodawer) at Macro-molecular Structure Lab. NCI-FCRDC, P.O. Box B Frederick, MD 21702,, FAX: (301) 846-6128.

Alexander Wlodawer


Secretaries of IUCr Nat'l Committees for Crystallography

G. Punte
Lab Nacl de Difraccion
U. d Nacional de La Plata
1900 La Plata

T. Nicholls
Nat'l Relations Officer
Australian Acad. of Science
GPO Box 783
Canberra ACT 2601

A. Preisinger
Inst. f. Mineralogie, Krist. & Struk.
U. Wien
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J.-P. Declercq
Lab. Cristallographie
Place Louis Pasteur 1

S. Caticha-Ellis
DESCM Fisica
U. Estadual de Campinas
Campinas, Sao Paulo 13083-970

O. Angelova
Bulgarian Acad. of Sciences
Central Lab of Min. and Cryst.
Rakovsky str. 92
1000 Sofia

Czech and Slovak Republics
M. Koman
Dept. of Inorg. Chemistry
Slovak Technical U.
Radlinského 9
SK-812 37 Bratislava

J.D. Schragg
Biotech Res. Inst.
Nat'l Res. Council
6100 Royalmount Ave.
Montreal Quebec H4p 2r2

D. Boys
Dept de Fisica, U. de Chile
Casilla 487-3

China, People's Rep. Of
X. Jin
Dept. of Chemistry, Peking U.
Beijing 100871

S.M. Peng
Dept. of Chemistry, Nat'l Taiwan U.

S. Popovic
Ruder Boskovic Inst.
PO Box 1016
41001 Zagreb

R. Feidenhans'l
Physics Dept., Riso Nat'l Lab
PO Box 49
DK-4000 Roskilde

S.A. Abdel-Hady
Physics Dept.
Cairo Higher Inst. of Tech

A.M. Vahvaselka
Dept. of Physics, U. of Helsinki
PO Box 9
Siltavuorenpenger 20 D
Fin-00014 Helsinki

B. Capelle
Francaise de Cristallographie
Tour 16
4 place Jussieu
F-75252 Paris CEDEX 05

U. Heinemann
Forschungsgruppe Kristallographie
Robert-Rossle-Strasse 10
D-13122 Berlin

P. Bombicz
Central Res. Inst. for Chemistry
Hungarian Acad. of Sciences
POB 17
H-1525 Budapest

D. Pandey
Sch of Matls Science & Tech
Banaras Hindu U.
Varanasi-221 005

M. Harel
Dept. of Structural Biology
The Weizmann Inst. of Science
Rehovot 76100

G. Filippini
CS per le Relaz. tra Strut. Reat. Chim
Via Golgi 19
I-20133 Milano

Y. Noda
Fac. of Science, Chiba U.
1-33 Yayoi Inage-ku
Chiba 263-0022

S.K. Song
Dept. of Physics, Myongji U.
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01000 Mexico DF

The Netherlands
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Lab for Cryst., U. of Amsterdam
Nieuwe Achtergracht 166
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New Zealand
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Dept. of Chemistry, U. of Auckland
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B. Fjaertoft
Inst. of Pharmacy, U. of Oslo
PO Box 1068
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A. Pietraszko
W. Trzebiatowski Inst. of Low
Temp & Struc. Res.
Polish Acad. of Sciences
Po Box 937
50-950 Wroclaw 2

M.M.R.R. Costa
Dept. de Fisica, U. de Coimbra
3000 Coimbra

N.I. Sorokina
Inst. of Cryst. RAS
Leninsky, Prospekt 59
Moscow 117333

Lj. Karanovic
Fac. of Mining and Geology
Djusina 7
11000 Belgrade

I. Leban
Dept. of Chemistry, U. of Ljubljana
PO Box 537
SLO-61001 Ljubljana

South Africa
M. Pillay
South Africa ICSU Secretariat
PO Box 2600
Pretoria 0001

M. Martinez Ripoll
Inst.Rocasolano, CSIC
Serrano 119
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R. Norrestam
Dept. of Structural Chemistry
Arrhenius Lab
U. of Stockholm
S-106 91 Stockholm

V. Gramlich
Inst. fur Kristal. und Petrographie
CH-8092 Zurich

B.Ya. Kotur
Dept. of Inorg. Chem.Lviv State U.
Kyryla i, Mefodiya Str. 6
290005 Lviv

The Executive Secretary
The Royal Society
6 Carlton House Terrace
London SW1Y 5AG

J.A. Kaduk
Amoco Corp Res. Center
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PO Box 3011 Mc F-9
Naperville, IL 60566

O.V. Gonzalez
Dept de Fisica, Escuela de Ciencias
U. de Oriente Nucleo Sucre
Av. Universidad
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IUCr Executive Committee

E.N. Baker
School of Biological Sciences
U. of Auckland
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Dept of Atomic Energy
Anushakti Bhavan
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Bombay 400, 039 India

General Secretary & Treasurer
S. Larsen
Centre for Cryst. Studies
Dept of Chemistry,
U. of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen, Denmark

Immediate Past President
P. Coppens
Dept of Chemistry
732 Natural Sciences Complex,
SUNY at Buffalo
Buffalo, NY 14260-3000, USA

L.A. Aslanov, J.C.A. Boeyens, H. Fuess, M. Hart, H. Schenk, M. Tanaka

Executive Secretary
Michael Dacombe (

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Acta Cryst. A
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International Tables
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Meeting Reports

ECM-17 Lisbon - Fast Forward

Time resolved studies made possible by synchrotron radiation were a popular topic at the 17th European Crystallographic Meeting in Lisbon. In his opening lecture, P. Coppens described in situ studies of small molecule reactions and detailed analysis of electron density distribution in reaction intermediates. A session devoted to studies of protein dynamics included detailed examination of the steps of biotin formation (H. Kack, Sweden), the movement of Fe ions toward the heme plane in hemoglobin nanoseconds after an excitatory laser flash (T. Ursky, ESRF, France), the do's and dont's of effective Laue technology (D. Bourgeoise, Grenoble), and stroboscopic diffraction from a specific step in the photocycle of bacteriorhodopsin (F. Schatte, ESRF). These presentations were just a warm up for the real fireworks when R. Neutze decribed using a combination of X-ray and laser pulses to generate a wave front reaction path through a crystal that is captured in the diffraction image so that the texture of the wave can be observed and the underlying reaction elucidated. Just as a "Mexican wave" can be seen to pass across a cheering section so a change in structure can be seen to move across a single crystal. For the time being the best candidates for application of this technique are inorganic structures with small unit cells. This Brilliant Session on Brilliant Sources moved from today's state of the art use of synchrotron facilities to the future exemplified by E. Weckerts discussion of diffraction without crystals. He hopes to study the structure of small molecular clusters with X-ray free electron laser diffraction from a single molecule of a rhinovirus or a small cluster of molecules. A discussion of the smallest usable crystal and the relative merit of X-ray versus electron diffraction closed the session.

W.L. Duax

Organic Crystal Chemistry

Among the most exciting, fastest growing, and potentially useful areas of X-ray crystallography are studies of supramolecule structures, molecular recognition, solid state reactions and crystal design. These topics have been the primary focus of a series of ten international symposia on Organic Crystal Chemistry(OCC '97) held in Poland since 1983. The most recent in the series , held in a 17th century castle in Rydzyna, Poland in Aug. 1997, organized by U. Rychlewska and chaired by J. Bernstein was especially rich in the area of crystal dynamics.

S. Motherwell gave a splendid survey of the new tools introduced into the Cambridge software package that allow users to view data in new ways, answering old questions and suggesting new ones. Specific intermolecular interactions can now be displayed on 6000 scatter plots. His illustration of the analysis of the location of the molecular centers in different space groups was particularly attractive. C. Brock also identified patterns characteristic of molecular interaction in the CSD and offered persuasive explanation for the stereo chemical and electronic properties that lead to the patterns.

S. Price described a program to predict low energy crystal forms and showed typical applications in which the calculated minimum energy crystal form agreed with the x-ray structure. The program predicts several alternative crystal forms of only a little higher energy.

T. Palmor eloquently described the use of molecular recognition in the manipulation of molecules into "tapes, layers and stacks" that produced crystals with tailored properties. She compared an x-ray structure and the atomic force microscope profile of the surface of that structure and correlated crystal growth and morphology with the underlying arrangement of molecules.

J. McDonald gave a lucid presentation of his rational for designing networks with a versatile pair of interactive molecules. He represented them by a symbol indicative of the interactive ability of the molecule and showed four basic types of layers his molecules could form. He envisioned the design of optics, ferroelectrics, magnets, and conductors, extending from microscopy to macroscopy based upon his interactive molecules.

W. Nieuwenhuygen described a series of isoforms of stacked ampiphylic layers. Typically one isoform was found to be composed to ampiphylic single layers and the other of stacks of double layers. Solvation appeared to play a role in determining whether single layer or double layer structures could form. J. Olf Hench described a way to resurrect a polymorph of a substance lost once a more stable polymorph had formed. To restore a lost polymorph you need to understand the phase diagram of, and solvent influences on, the substances and their solubility. R. Davey described preparing four different forms of sulfathiazol by controlling solvent and other conditions. He could control growth of different crystal faces and induce crystallization of specific polymorphs by use of conformational mimicry. Growth of a crystal face can be inhibited by contaminants that complement and bind to selective surfaces.

I. Karle discussed the interrelation of peptide conformation and solvent interaction, hydrogen bonding and crystal form and a structural role for some N-H phenyl ring interactions. S. Price described N-H phenyl interactions in the protein database in which N-H groups point at the center of rings as well as parallel to and over the planes of rings. The latter arrangement allows the N-H to have normal H bonds as well as association with the phenyl ¹ cloud.

K. Sawinska gave a fine talk on the structures of derivatives of Vitamin D that have a useful activity profile. Via careful analysis of several complex structures with multiple copies in the asymmetric unit and comparison with biochemical and pharmacological data Sawinska was able to identify the active form of this flexible molecule.

C. Aakeroy discussed crystal design and the proper placement of toilet bowls (sic, very sic) for maximum utility. M. Zaworotko presented a tour of his stable of structures. Mike promises to turn out even more structures every year thanks to area detectors. He will need multiplex projectors to show his structures in the year 2000. J. Lipkowski entertained us with tales of the hazards of swamp gas, a fascinating water ball (H2O)21 H+ (Zhang, Castlen, J. Chem. Phys. 1994, 1157) and another guided tour of clathrand land. A. Szarcka described ab initio calculations on potential building blocks for crystal engineering and A. Katrusiak showed the physical elongation of a crystal associated with a phase change.

Over fifty posters were presented on topics related to crystal chemistry. A jury of five (C. Aackeroy, C. Eckhardt, C. Brock, S. Price, and W. Duax) summarized the high lights of the poster session. S. Price praised J. Osborne's poster which compared crystal lattice energies with sublimation enthalpies calculated with three different force fields. The variability of the results demonstrated the need to choose potentials carefully. "Unless you are calculating the properties of argon, you will have to use an intermolecular potential that is only an approximation to the true potential." In a similar vain, M. Ciechewz Rutkowski compared minimum energy conformations derived from two programs with X-ray results on seven anticonvulsants. The calculated energies and molecular conformations were significantly and systematically different. Most disconcerting was her discovery that the same empirical energy program produced different results depending upon the software packages used. Z. Urbaycyk-Lipkowska presented a comprehensive analysis of the conformations of precursors and intermediates as well as the final macrocycles she is designing as recognition elements, to explain success in one attempted synthesis and failure in another. The vote of the jury resulted in a tie between the posters of U. Baurnerstu of Germany and A. Coetzee of S. Africa.

D. Jones gave a splendid parody wrap-up. He commented on the many honors that Jerry and Isabella Karle have received and noted there were a few in the audience who hadn't yet received many honors. Derry said he has been waiting for the call but phone service between Stockholm and his village was not good. He also noted that if you have the Nobel prize and close your eyes during a lecture people think your having another brilliant inspiration, but when he closes his eyes everyone knows he's sleeping. He ribbed Joel Bernstein about never being home and Ursula Rychlewska about needing a psychiatrist as a consequence of the exceptional effort she and her staff had exerted in making the meeting such a success.

W.L. Duax

Rietveld Summer School in Poland

A Rietveld Summer School was held Sept. 5-7, 1997 in Wisla, Poland under the sponsorship of the IUCr, the Polish Committee of Research, Optimus SA, and the Silesian U. Inst. of Physics and Chemistry of Metals (Katowice). Participants came from Egypt, France, Germany, India, Iran, Poland, Russia, Slovakia and Ukraine. There were lectures in the morning and hands-on use of the computers (PC's) in the afternoon. The GSAS and DBWS programs were available, along with prepared learning exercises. I. Madsen (CSIRO Minerals, Australia) gave a lecture on quantitative phase analysis using the Rietveld method and served as a popular tutor. D.K. Smith (USA) and L. Smrcok (Slovak Rep) also served as tutors. Lectures were all given by R.B. Von Dreele (USA), J.P. Attfield (UK), and Course Director R.A. Young (USA). The course had the best PC facilities ever: A new Pentium 150 PC for every two students. The local organizing committee from the Silesian Univ., Katowice was chaired by H. Morawiec with assistance from D. and K. Stroz. Each student received a User's Guide for the DBWS program, Young's monograph on "Using the Rietveld Method", a manual for the GSAS program and copies of all of the software and exercises used in the course on diskettes. We applaud the IUCr's continuing support of schools, workshops and meetings throughout the world. We have seen at first-hand, the benefits to the participants.

R.A. Young

Charge Density Computing School

Participants from five continents gathered in the Inst. for Crystallography of the Free U. of Berlin in Sept. 1997, for a short course on charge density analysis. Lectures covered theoretical and practical aspects of the technique and included industrial presentations by Mar and Siemens-AXS. Hands-on tutorials were based on the XD software package which has been developed as an official project of the IUCr Commission on Charge, Spin and Momentum Densities.

Support from the 'Gesellschaft Deutscher Chemiker' in cooperation with the 'Deutsche Gesellschaft für Kristallographie' and eight companies based in England, Germany and Holland made possible attendance by new students in the field. Fine weather and excellent hospitality, contributed to a very sociable atmoshere. T. Koritsanszky, P. Luger and the local team organized a stimulating, productive and highly enjoyable four days.

T. Koritsanszky

Pittsburgh Diffraction Conf.

The 55th Annual Pittsburgh Diffraction Conf. was held at the U. of Georgia, Nov. 1997. Three symposia addressed different areas of diffraction, Metalloproteins chaired by M.K. Johnson and D.M. Kurtz; Structured Water, organized and chaired by L. Williams; and Symposium C, organized by G. DeTitta in honor of Bryan Craven and his "first" retirement.

The Chung Soo Yoo Award was presented to Chun-Jung Chen for his outstanding poster entitled "A Step towards the Transcription Ternary-Bubble Complex Structure: Low-salt Crystals of T7RNA Polymerase.

ACA Newsletter, Winter 1997

Notices, Awards, Elections

Did you know...

An article in the Sept. '97 issue of Physics Today described the unusual career choice of trained physicist Scott Robertson. Scott is a Master Brewer at a Singapore based brew pub. Scott's father, X-ray crystallographer Bev Robertson instilled an interest in brewing in Scott at the family run Bushwakker Brewing Co. in Regina, Canada. Bev is a professor of Physics at the U. of Regina. Bev's taste for beer developed during a sabbatical year at the U. of Stuttgart, in 1976-77. He found nothing in Regina comparable to the robust drink he had enjoyed in Germany, so he mastered the art of home brewing, won beer making competitions and opened the Bushwakker. A 'bushwacker" is a trail blazer. During his early years in Regina, Bev and some colleagues blazed ski trails across the prairie. Later, several of the skiers took up home brewing with Bev, and the group called itself the Bushwhacker Brewers.

Jean Kumagi, Sept. '97 Physics Today 51

Wolf Prize for Chemistry

Gabor A. Somorjai (U. of California) and G. Ertl (Fritz Haber Inst., Berlin) have been named co-recipients of the 1998 Wolf Foundation Prize for Chemistry for outstanding contributions to the field of surface science in general and for their elucidation of fundamental mechanisms of heterogeneous catalytic reactions at single-crystal surfaces in particular. Among other accomplishments, Somorjai is recognized for advances in surface science to practical, high pressure conditions.

C&EN February 9, 1998

Karle receives Hirschmann Award

Isabella I. Karle, a senior scientist at the Naval Research Lab's Structure of Matter lab in Washington, D.C. adds the Ralph F. Hirschmann Award in Peptide Chemistry to her remarkable list of honors and awards. She was honored for her seminal contributions to X-ray crystal structure determinations and peptide conformational analyses, great attention to detail, combined with a wise and informed overview of the implication of the results.

Since 1963, Karle has established accurate parameters for the basic geometry and conformation of peptides and discovered new folding motifs. Among her many honors and awards, Karle received the ACS Garvan Medal (1976), the Bower Award of the Franklin Inst. (1993), the National Medal of Science (1995) and the National Academy of Sciences Award in the Chemical Sciences (1995).

C&EN, January 26, 1998

Alexander Hollander Award

A Prize of $15,000, awarded every three years for outstanding contributions in biophysics, goes to Wayne A. Hendrickson, investigator, Howard Hughes Med. Inst., and professor, Dept. of Biochemistry and Molecular Biophysics, Columbia U. College of Physicians and Surgeons, NYC, USA. Hendrickson was chosen "for his contributions to macromolecular crystallography, in the development of robust methods of phasing and refinement, and in the determination of complex and biologically important structures." The award will be presented for the first time this year.

Young Scientist Award

At the X-Ray Synchrotron Radiation conf. held in Grenoble, France in Nov., Michael Thoms (U. Erlanger) received the Young Scientist Award for 1997 for the best work in the field of synchrotron radiation in the last year. He received the prize for the development of a fast image plate X-ray detector with 12s readout time, which makes studies in new areas possible.

ICDD Crystallography Scholarship Recipients

The Int'l Centre for Diffraction Data is pleased to announce the recipients of Crystallography Scholarships for 1998. They are: Ekaterina Anokhina (Wake Forest U., Winston-Salem, NC, USA), Nathalie Audebrand (U. de Rennes I, Rennes, France), Susanne C. Feil (St. Vincent's Inst. of Med. Res., Victoria, Australia), Christopher D. Theis (The Pennsylvania State U., University Park, PA, USA), and K. Scott Weil (Carnegie Mellon U., Pittsburgh, PA, USA). E. Anokhina's studies focus on "Niobium Oxochloride Cluster Compounds: a Quest for Correlations between Configuration of the Clusters, Framework Topology and Properties." N. Audebrand will continue her research of "Structure, Microstructure and Temperature-dependent Diffraction Studies of New Cerium-based Precursors and Related Oxides." The exploration of "Structural and Functional Aspects of Poreforming Proteins by X-ray Crystallography and Molecular Biology" will be conducted by S. Feil. C. Theis will study "Ferroelectric Superlattices and Higher n Aurivillius Phases Grown by MBE". "Investigation of the Formation, Structure, and Magnetic Behavior of Compounds in the Nickel-Molybdenum-Nitrogen System" will be researched by K. Scott Weil.


New Product from Osmic

Osmic, Inc. announces the installation of a new state-of-the-art coating system with the capability of producing multilayer coated optics with dimensions up to 1.5 m (60") length or 40 cm (16") diameter.

The equipment is used in Osmic's manufacturing process which involves coating optics under vacuum with proprietary X-ray reflective multilayers. Significant new capabilities include depositing high-precision thin-film coatings in which the film thickness can be uniform, graded in depth or graded across the surface of an optic. The large area format is also a substantial increase from the former limit of about 25 cm.

Osmic has over 10 years experience in manufacturing multilayer coated optics for X-ray and neutron applications.


Dr. John McGill has been appointed Vice-President of OSMIC, a developer and manufacturer of precision optics for x-ray and neutron applications.

Philips Analytical X-Ray BV of Almelo, The Netherlands and Metorex International Oy of Espoo, Finland announce a partnership to market a new line of bench-top X-Ray Fluorescence (XRF) analyzers. And...

3 Philips Analytical has established a Regional Centre in Singapore. The centre's application facility provides application and customer support for thin film metrology (XRF) and wafer contamination monitoring (TXRF) tools.

Construction of a $1.3 billion Spallation Neutron Source is scheduled to begin in 2000 at Oak Ridge National Lab. in Tennessee (USA). The facility will generate neutrons with an accelerator instead of a reactor. If it is built, it will be the most powerful acceleration driven neutron source in the world.

3 Nonius celebrated its 50th year in business with a return to its original name. "Nonius" in Dutch is the vernier scale commonly used for precise measurements of distance and angles.

The Inst. of Physics recently awarded the 1998 Paterson medal and prize to Neil Loxley, managing director of Bede Scientific Instruments, manufacturer of analytical X-ray characterization equipment. He was given this honor for applying the phyics of X-ray diffractometry and reflectivity in a commercial setting by successfully developing and manufacturing a number of exceptionally high quality, high resolution X-ray optical instruments.

Web Wise

Chemistry Site

The tables of neutron scattering cross sections previously published in Neutron News can be found at; is trying to become the site with everything a chemist could ever want, try it while it's free.

X-Ray-Tracing Utility

P. Thiessen, a Ph.D. student at the U. of Illinois has written a useful X-ray-tracing utility for pdf files called PovChem. The page at has several illustrations of both DNA and proteins created with the program. Through PovChem is not yet available online, Paul is soliciting input in hopes of finishing the program soon. Check out the images and help him out.

ACA Home Page

The ACA WWW page ( has been reorganized by the ACA office. Comments are welcome to The Careers in Crystallography brochure has been added to the web page under the heading Career & Education. Virginia Pett would like to add links to other sites featuring crystallography education. You can send suggestions to her at

CISTI's Catalogue Now on the Web

The Canada Inst. for Scientific and Technical Information (CISTI) had released its library catalogue on the WWW. The catalogue contains over 50,000 serial titles, half a million books and conference proceedings and technical reports. CISTI has one of the largest collections of published information in science, engineering and medicine in the world. The new web-based catalogue also contains records from the Canadian Agriculture Library. Unlimited catalogue searching is free. Free registration is required before placing an order for a document, and document charges apply. The documents can be delivered in print, online or by fax, and most orders are processed within two days. The catalogue is available at

SCA Homepage

The Soc. of Crystallographers in Australia website at contains information on conferences, the Society's Constitution and the list of Council members with postal addresses, telephone and fax numbers and e-mail addresses. Past and current Newsletters, and sketches of crystallographic labs that have been included in recent issues have been tabulated. There are also links to other sites of crystallographic interest. and to educational material, information suitable for lectures and courses, jobs available in crystallography, and the homepages of crystallography labs in Australia. Photographs taken in Queenstown have been included on the SCA homepage.

Taken from SCA Newsletter, No 35, September 1997


Books In Brief

The Pauling Symposium: A Discourse on the Art of Biology. Ramesh S. Krishnamurthy, editor. Corvallis: Oregon State U. Libraries, Special Collections, 1996. xvii + 242 pp. $25.00. This volume is the proceedings of a 1995 conference at which friends, colleagues and biographers discussed the mind and science of Linus Pauling. According to Francis Crick, Pauling thought constantly on the molecular level and his cardinal principal was to have lots of ideas and to throw away the bad ones; it was better, he said, to risk an occasional error in original research than to always be right, if prosaic. And where did these ideas come from? Pauling observed natural phenomena of all sorts intensely. He was never afraid to postulate bold new ideas without any foundation. William Lipscomb related a conversation between Pauling and a student, when the student asked how Pauling had derived his postulation of electroneutrality of atoms, Pauling said "I made it up." Lipscomb commented, "Linus Pauling was an individual whose work spanned and stretched the frontiers between traditional disciplines - chemistry, physics, mineralogy and biology - and opened up whole new areas of research for later generations of scientists." -MVO, excerpt from a book in Chemical Heritage 14:2 (1997)

Naked to the Bone: Medical Imaging in the Twentieth Century. B. Holtzmann Kevles, Rutgers UP, New Brunswick, 1997, 378pp $35.95 NJ. The author provides an interesting slant on the ways in which the discovery of x-rays changed life in the 20th century. She postulates that the discovery of x-rays led to a revolution in art and the effective emancipation of women. She asserts that the discovery of this new and completely unexpected physical phenomenon unshackled restrictive thinking and actions. The art of the early 1900's is full of unconventional and, for that time, radically wild approaches, and the impact of the discovery of x-rays on art is demonstrated by many of the book's illustrations. C.A. Kelsey, U. of New Mexico.

Structure-Based Drug Design. July, 1997 664 pages, illustrated $175.00, edited by Pandi Veerapandian. This unique, interdisciplinary reference describes recent advances in crystallography, nuclear magnetic resonance, molecular modeling techniques, and computational combinatorial chemistry, and the application of three-dimensional structural information in the design of pharmaceutical drugs. It included contributions from C. E. Bugg, F. A. Quiocho, P. C. Weber and W. G.J. Hol.

The Crystallization Technology Handbook. (Edited by A. Mersmann, Tech U. of Munich, Germany. 704 pages, illustrated $195.00) focuses on the selection, design and operation of large-scale industrial crystallizers, illustrates scaleup, and offers an appendix listing the physical properties of over 170 organic and inorganic crystallization systems! Chapters include Fundamentals of Crystallization, Design of Crystallizers and Crystallization Processes, Control of Crystallizers, Reaction Crystallization, Additives and Impurities, and Crystallization from the Melt.

Crystals - A Handbook for School Teachers, by Elizabeth A. Wood (IUCr & Polycrystal, 1997, 44 pages, $2.00 paper) is Number 20 of the International Union of Crystallography Teaching Pamphlet Series, newly revised by J.P. Glusker and reprinted from the original 1972 version. The handbook gives a general introduction to crystals, lists simple ingredients required, takes the student through the process of growing crystals from solutions and melt, and observing crystals in everyday life, and provides help in what to do with the crystals and the lessons to be learned from the experiences.

X-rays: The First Hundred Years, by A. Michette and S. Pfauntsch, eds., (Wiley, 1996, reprinted in 1997, 262 pages, $69.95) is the printed version of a "seminar" held at King's College London on the 100th anniversary of the discovery of X-rays. In a very readable nontechnical style, the book's chapters include broad history, medical therapy and diagnosis, microscopy, microanalysis, diffraction, synchrotron radiation, lithography, astronomy, laser and plasma sources, and a short prognostication on the future. Included are many photographs and diagrams, and a 10 page glossary of terms. An excellent reference work for teachers of X-rays at any level.

A Practical Guide for the Preparation of Specimens for X-ray Fluorescence and X-ray Diffraction Analysis, edited by V.E. Buhrke, D.K. Smith and R. Jenkins (Wiley, 1997, approx. 333 pages, $79.95) is a compendium of practical information based upon eighteen years of workshops on sample preparation at the Denver X-ray Conferences, with nine chapters crafted by 24 contributors.

Biological Macromolecular Dynamics. Proceedings of a Workshop on Inelastic and Quasielastic Neutron Scattering in Biology, 1996. Editors: S. Cusack, European Molecular Biology Lab, BP 156, F-38042 Grenoble Cedex 9, France and H. Büttner, M. Ferrand, P. Langan, P. Timmins, Inst Laue-Langevin, BP 156, F-38042 Grenoble Cedex 9, France. Investigations of dynamics in biological systems using inelastic and quasielastic neutron scattering, techniques , data treatment and analysis methods.


Peter Wheatley (1921-1997)

Peter Jaffrey Wheatley, who died on May 12, 1997, had an influential and varied career in physical chemistry, crystallography and structural chemistry. His publications (more than 100 papers and 5 books), his editorial work for Acta Cryst, his teaching, and his classic text Molecular Structure, first published in 1959 and translated into 15 languages, make him a key figure in the development of the field of crystallography. He received a PhD in Physical Chemistry in Oxford, and was a Commonwealth Fellow at the U. of Minnesota. His distinguished crystallographic career began at the U. of Leeds, in 1951 where he wrote the first drafts of Molecular Structure. He worked for nine years at Monsanto in Zurich. Following a year as Visiting Professor in Tucson, Arizona, Peter returned to academic life in 1967, at the Dept. of Physical Chemistry at Cambridge where he ran an active research group, became a Fellow of Queen's College, and was renowned at both Departmental and College level for his teaching and lecturing. He served as British Co-Editor of Acta Cryst for 12 years. On his retirement Peter joined the Crystallographic Data Centre part-time as the Senior Database Editor. He was both a very private man, who delighted in his family and the progress of his grandchildren, and an engaging and humorous companion with an endless capacity to surprise. Many areas of life are the poorer for his passing.

Frank Allen, CCDC, June 1997.

Irving Geis (1908-1997)

On July 22, 1997, macromolecular structure lost one of its pioneering artists when Irving Geis died following a cerebral hemorrhage. Geis was universally known as one of the earliest and most imaginative illustrators of macromolecular structures, providing detailed drawings for Scientific American articles on myoglobin (Kendrew, 1961), lysozyme (Phillips, 1961), cytochrome c (Dickerson, 1972), serine proteases (Stroud, 1974) and DNA (Dickerson, 1983). His molecular paintings and drawings graced numerous biochemistry textbooks. He entered Georgia Tech to become an architect (1925-1927), and earned a Bachelor of Fine Arts from the University of Pennsylvania (1927-1929), majoring in Architecture and Fine Arts. He finished just in time for the stock market crash, and found that there weren't many jobs around for inexperienced architects. He came to New York in 1933 determined to make a living as a free-lance illustrator. He and Miriam Artman were married in 1936, and the marriage survived 61 years until his death. When World War II came, Irv became Chief of the Graphics Section of the OSS (Office of Strategic Services), predecessor to the CIA . In 1948 Gerald Piel and Dennis Flanagan made a fateful decision that would alter the course of macromolecular illustration. They bought a century-old technical weekly called Science American, completely turned its design and typography on its head, and created a new magazine devoted to explaining science to the intelligent non-scientist. Irv began illustrating regularly for them, specializing in astronomy, astrophysics, geophysics, chemistry and biochemistry. He made the first Scientific American drawings of orbiting Sputnik, continental drift, and the DNA double helix. In 1961, Irv was asked by Scientific American to illustrate an article by John Kendrew on the first protein crystal structure, that of sperm whale myglobin. The rest, as they say, is history. Irv and I had met by chance following the 1964 Biochemistry Congress in New York, when I went to his apartment in upper Manhattan to purchase a print, and he asked me whether I had ever heard of John Kendrew. I replied that John had been my postdoctoral mentor, Irv invited me in to see the original myoglobin painting, and a 33 year friendship began. Irv and I began a collaboration on an Atlas of Protein Structure. As a warm up for the full Atlas, we decided to write a short monograph on protein structure at the freshman chemistry level. But the freshman chemistry monograph metamorphosed into a graduate-level Structure and Action of Proteins (1969), and our Atlas never was written. In retrospect, we should have written the Atlas when we had the chance; there were only eight protein structures known at that time. Today......!

Richard E. Dickerson

John Cowdary Kendrew (1917-1997)

Sir John Kendrew died on August 23, 1997, at age 80. He was educated at schools in Oxford and Bristol, and Trinity College, Cambridge, England. After the second World War he began his work with Max Perutz in the Medical Research Council at the Cavendish Lab, Cambridge, under Sir Lawrence Bragg. Perutz set out to solve the structure of haemoglobin, the oxygen carrier in blood. Kendrew chose myoglobin, haemoblobin's small brother. Kendrew applied the heavy atom method to myoglobin using three dimentional data and many different heavy atoms, and in 1957 produced the first low-resolution map of a protein. Four years later Kendrew had the coordinates of the 1,250 non-hydrogen atoms in myoglobin, an epoch-making achievement. In 1958 Kendrew founded the Journal of Molecular Biology. In 1952, John Bennett from the Cambridge computer lab (EDSAC) and Kendrew wrote a three-dimentional Fourier program, probably the first. In 1962 Perutz and Kendrew were awarded the Nobel Prize. That same year they moved into the slendid new MRC Lab of Molecular Biology on Hills Road, Cambridge, with Perutz as director, and Kendrew as deputy director and head of the division of structural studies. Kendrew was appointed project leader to develop the European Molecular Biology Lab founded in Heidelberg in 1974. He set up the EMBL outstations at DESY (Hamburg) and ILL (Grenoble) for synchrotron light as an X-ray source and for neutron scattering; the DESY outstation was the first in the world to use synchrotron radiation as a source for X-ray diffraction. Between 1982 and 1988 John Kendrew was vice-president and then president of the Int'l Council of Scientific Unions, and he was a governor of the Weizmann Inst., Israel. On leaving EMBL he was appointed president of St. John's College, Oxford.

K.C. Holmes, Nature, September 1997

Crystallographic Resources

Show and Tell

A week of organized events at the Daresbury Lab (UK) informed the general public about scientific research and methodology. There were physical models for hands on experience, diffraction of sound waves linked to a loudspeaker, laser diffraction from a grid, a rotating wheel displaying the various states of the "Breathing Hemoglobin" molecule swapping O2 for CO2 and a model of hen egg-white lysozyme complexed with a saccharide. There was also a display of the software used in handling protein models, and a set of web pages designed for the event. Readers are encouraged to scan the visitor's pages at and related sites.

Pierre Rizkallah, Daresbury Lab

From the Rutherford Appleton Lab, UK

Improvements in the ISIS Crystallography facilities have produced a more flexible working environment, especially for experiments involving non-ambient conditions (cryostats, furnaces and reaction vessels). New computer programs allow faster on-line data reduction and processing, reduction in time between data collections, and a significant benefit when many data collection runs (frames) only last for 20-30 minutes! Application deadlines are Apr. 16 and Oct. 16. Details are at

Ron Smith, Crystallography Group, ISIS

The Electronic Nobel Museum Project

The Nobel Foundation, (Box 5232, S-102 45 Stockholm, Sweden) is creating an electronic museum (ENM) containing documents describing the work and lives of the Nobel Laureates. A 'Young Scholars' section will contain animated and interactive documents. Virtual tours will be offered to places of scientific or cultural interest. There is a guide to the printed and electronic literature with direct links to publishers. Documents which cannot yet be distributed on line will be available on CD-ROM. The core version of ENM is in English, but translations into other languages are planned. Further information is on the Nobel Website at (for the ENM add/about/enmpress.html) or by E-mail at or about the prizes at There are many other sites including

Answers on Line

'Science Line' attempts to answer questions about science by phone (UK 0345 600 444). They enlist experts to help provide the answers. Between 2 and 5 % of the questions received relate to crystallography. For example: "Salt is made of crystals and so is diamond, why are diamonds much harder than salt?" Past questions and answers are stored in the WWW at http://www.campus. Net/.


SOLVE, an automatic Multiple Anomolous Dispersion (MAD) and Multiple Isomophous Replacement (MIR) structure determination program, can carry out complete structure determination files to final phases, for either MIR or MAD data. The program is also installed at synchrotron beam lines (NSLS X-8c and X-12c; SSRL 7-1 and 9-1) so you can be sure that the data was o.k. while at the beamline. The site at has some examples of command and output from SOLVE runs on real structures.

Tom Terwillinger, Los Alamos National Lab

Sync or Swim?

In 1996 a consortium of Australian universities, CSIRO and ANSTO were awarded a Major National Research Facility grant of $12,500,000 over five years to maintain the National Beamline facility at the Photon Factory, Tsukuba, Japan and participate in three beamline consortia at the Advanced Photon Source (APS) at the Argonne National Labs.

25 Years of the Protein Data Bank

The Protein Data Bank (PDB) has just celebrated its 25th year of service to the structural biology community. From its inception in 1973, it took until 1992 before 1,000 depositions were made. There are now over 6,000 entries. The current rate of submission is about 30/week, compared with 3/week in the early 1990s. The PDB has been making changes to improve its services, such as developing tools to visualize, query and understand the entries in the bank. It has become a database and not merely a data bank. Important operational steps in the last few years include: Release of AutoDep, a new web-based deposition system, Establishment of seven PDB Mirror sites to relieve network congestion, Release of a new browser which includes automatic links to external data, Design and release of a standard Structure Factors file format based on mmCIF, Establishment of a new Internet bulletin board for the PDB, Design and prototype of a new relational database - 3DB. More information is at

Contributions of 20th Century Women to Physics

The centennial celebration of the American Physical Society (APS) in 1999 will include exhibits on the history of physics. Their web site is at URL They are co-sponsoring the creation of a electronic historical archive entitled Contributions of 20th Century Women to Physics, containing biographical information on women who have made important contributions to physics. Their list of women crystallographers is R. Franklin, D. Crowfoot Hodgkin, I. Lugosi Karle, K. Lonsdale, C. Macgillavry, I. Mascarenhas, H. Megaw, R. C.L. Mooney Slater, E. Armstrong Wood, and D. Wrinch. for further information.

Hot Structures and Materials

The Earth's Core?

The discovery that Xenon appears to resist forming an alloy with iron even under the most extreme pressures casts doubt on the possibility that the Earth has a store of hidden xenon inside its core. Earth's low abundance of xenon relative to the sun and some meteorites has been referred to among geochemists as the "missing xenon" problem. Using a diamond anvil cell, R. Jeanloz, S. Louis and W.A. Caldwell of U. of California, Berekley subjected Xenon and iron to peak pressures of 75 gigapascals (Gpa) while heating the sample to more than 2,000 K by means of a focused laser beam. X-ray diffraction patterns indicate that, as the pressure increases, the xenon undergoes a transformation from a face-centered cubic structure to a hexagonal close-packed structure, but does not alloy with iron (Science, 277, 930, 1997).


A U. of Chicago-NIST collaboration has worked out the structure of the plastic phase of cubane, using x-ray powder data. Surprisingly, the plastic phase of cubane is not face-centered cubic but rhombohedral and undergoes a large volume expansion of 5.4% at the first-order phase transition temperature of 394.3 K (T. Yelderun et al, Phys. Rev. Lett.78, 9438, 1997).

New Materials

Exciting new materials recently characterized by X-ray analysis include reversible polymers formed from self-complementing monomers stabilized by quadruple hydrogen bonding (Sijbesma,, Science 278, 1601, 1997) an iron-gallium triple bond of 2.2248Å length, (Robinson etal, Organo-metallius, 16, 4511, 1997) and a second family of bismuth oxide superconductors based upon SrBiO3 (Kazokov et al, Nature, 390, 148, 1997).

Distibene-O2 Reserves Crystal State

The structure of the first stable distibene, a compound with an antimony-antimony double bond, that undergoes an unprecedented reaction with molecular oxygen in the crystalline state was determined by Y. Ohashi's group at Tokyo Inst. of Technology. Changes in the dimensions and volume of the unit cell were monitored as the distibene was transformed into the dioxadistibetane over the course of 10 hours.

Hormone Synthesis

Isoprenoids are found as visual pigments, steroid hormones, and membrane constituents. Abnormalities in their biosynthesis can lead to heart disease and cancer. The diverse isoprenoids are generated from compounds with 5, 10, 15 and 20 carbon atoms that form substrates for many enzymes, primarily cyclases (Lesburg et al.). Starks et al, and Wendt describe the X-ray crystallographic structures of three of these cyclases and the mechanism of protonation are reported by three teams of crystallographers in a single issue of Science, 227, 1811, 1815 and 1820 (1997).

Membrane Proteins

If one picture is worth a thousand words, recent advances in X-ray crystallography methods are providing the equivalent of the Encyclopedia Britannica. Crystallographers are now churning out three-dimensional (3D) structures of proteins at the rate of four per day. E. Pebay-Peyroula of the Inst of Bio Structure in Grenoble, France and E. Landau of the U. of Basel, Switzerland. offer a newly detailed 3D structure of bacteriorhodopsin, a key protein enabling the salt-loving bacterium Halobacterium salinarium to convert energy from sunlight to chemical energy that the bacterial cells can use. The structure, with a resolution of 2.5 Å, offers the most detailed look yet inside this solar power plant (Science, 277, 1676, 1997). The determination of the same structure at 3.0 Å resolution using electron cryomicroscopy was published almost simaltaneously (Y. Kimura, et al, Nature, 389, 206, 1997) and a 7.5 Å (projected) electron diffraction structure of frog rhodopsin appeared in the same issue (Unger, et al, Nature, 389, 203, 1997).

Protein Folding

The chaperone GroEL with it's cofactor GroES and adenosine diphosphate help proteins self-assembly into correctly folded structures and prevents aggregation into misfolded or nonfunctional forms. The hollow, barrel-shaped GroEL protein has interior hydrophobic surfaces to which unfolded polypeptides can bind. The binding of adenosine triphosphate (ATP) leads to the addition of GroES, which caps one end of the complex and stabilizes conformational rearrangement in which the central cavity roughly doubles in size (P Sigler, A. Horwich, and coworkers, Nature, 388, 741 and 792, 1997). At the same time, the interior surface turns hydrophilic, causing release of the polypeptide into the cavity, where it can begin to fold into its native state. How the molecular chaperone facilitates the folding of other proteins is a wonderfully complex and highly dynamic process, the details of which are only beginning to emerge. Two papers by Xu et al and Rye et al from Yale U. demonstrate the power of crystallography coupled to clever mutagenesis.

Future Meetings

Powder Workshop

A Workshop on Using Powder Data to Solve Crystal Structures will be held May 18, 1998 at the Nat'l Synchrotron Light Source (NSLS) at Brookhaven Nat'l Lab. The ab-initio solution of unknown crystal structures from powder diffraction data is a rapidly evolving field which has seen many exciting advances during the past few years. High-resolution synchrotron powder techniques have played a major role in this area, especially for framework structures such as zeolites, fullerene derivatives and other molecular compounds, and small organic molecules of pharmaceutical significance. Analysis by traditional Patterson and direct methods has been augmented by a variety of other techniques, including methods based on maximum entropy, Monte Carlo, simulated annealing and genetic algorithms. This workshop will feature many of the leading experts in Europe and the USA, and provide a comprehensive, state-of-the art, overview which should be of outstanding interest to the powder diffraction community. Registrants are encouraged to submit contributions to a poster session on structure solution and refinement to be held concurrently with the workshop.

The workshop will be held as part of the NSLS Annual Users' Meeting, which will begin the following day, and workshop participants should register separately for this meeting if they wish to attend it as well.

For information, contact: D. E. Cox, Physics Dept, Brookhaven National Lab, Upton, NY 11973-5000, Fax: 516-344-2739, E-mail:

Dave Cox

Growing Italian Crystals

The 10th Int'l School on Crystal Growth (ISSCG-10) will be held in Rimini, Italy, June 1-6, 1998, sponsored by Gruppo Nazionale di Struttura della Materia del CNR and Assoc. Italiana di Cristallografia-Sezione Crescita Cristalli and co-chaired by: R. Fornari, MASPEC-CNR Inst. and C. Paorici, Physics Dept., U. of Parma. Experts in crystal growth will introduce participants to the crystal growth field, from nucleation theory to the most updated equipment for crystal preparation.

Lectures will include: Elements of thermodynamics for the understanding and design of crystal growth processes, Fluid-dynamics and morphological stability, Crystal growth from an atomistic point of view, Computer simulation of crystal growth processes, Crystal growth from melt, Role of gravity in melt growth, Modelling of growth processes in epitaxial reactors, Principles of solution growth and applications, Rapid solidification, Vapour phase growth of bulk crystals, Crystal growth in earth sciences, Crystallization of proteins, and Structural defects in real crystals and techniques for their detection.

Registration fee includes:full board accommodation, proceedings, coffee breaks, excursion and banquet. Some scholarships will be granted to students and participants from developing countries.

For information contact: R. Fornari, MASPEC-CNR Inst., Via Chiavari 18/A, 43100 Parma, Italy; Tel.: 39 521 269201; FAX: 39 521 269206; E-mail:;


The 12th Int'l Conf. on Crystal Growth (ICCG-12) will be held in Jerusalem, July 26-31,1998, in conjunction with the 10th Int.l Conference on Vapor Growth and Epitaxy. For more information contact ICCG-12 secretariat c/o Intern. Travel and Congresses Ltd, PO Box 29313, Rothschild Blvd. 61292, Tel Aviv (Israel); Tel.: 972 3 5102538; FAX: 972 3 5160604; WWW

Roberto Fonari

ACA Course for Crystallographers

The seventh annual ACA Summer Course for Crystallographers will be a 12 day course held July 5-16, 1998 at the U. of Georgia, Athens, GA.

The course will include lectures on the basic mathematics and physics behind structural analysis, details of the methods of structure solution, refinement, analysis and presentation of the results. The macromolecular part of the course will include lectures on crystallization, data collection strategies, determination of heavy atom sites, structure solution, chain tracing and model building, refinement methods and use of databases. The lab course will teach the students to select and mount crystals, determine unit cell dimensions and, collect data on modern diffractometers,They will be taught methods for crystallization of proteins, phase calculations using MIR/SIR/MAD/SAS and model building and refinement. The U. of Georgia has eqiupment from all major vendors. A revised set of lecture notes will be given to each student.

Application forms must be completed and returned no later than May 31, 1998. B.C. Wang, Dept of Biochemistry & Molecular Biology, Ramsey-GRA Eminent Scholar in Structural Biology B204A, Life Sciences Bldg U. of Georgia Athens, GA 30602-7229, FAX: 706 542 3077, E-mail:, WWW: Electronic application forms are available at

Bi Cheng Wang,

Denver X-ray Conference

The 1998 47th Annual Denver X-ray Conference will be held Aug. 3-7, 1998 in Colorado Springs, CO. Special sessions will include Recent Advances in X-ray Optics, Developments in Detectors for X-ray Analysis, Synchrotron Applications of X-ray diffraction (XRD) and X-ray fluorescence (XRF), New Developments in X-ray Analytical Systems, Impact of Calculated Patterns on Quantitative Phase Analysis: XRD, Innovative Applications of Rietveld Analysis, Materials Process Characterization of Diffraction, Practical Problems in XRF, XRF for Process Control, Application of XRF to the Analysis of Thin Films, Environmental Applications of XRF, and Working Close to Detection Limits. Workshops will include Principles and Use of Microdiffraction & Microfluorescence (full day), Reflectometry for Surface and Thin Film Characterization (half day) and Specimen Preparation: Methods in XRD & XRF (full day). For more information contact D. Flaherty, ICDD, 12 Campus Blvd., Newtown Square, PA 19073-3273, USA; Tel.: 610 325 9814; FAX: 610 325 9823; E-mail:; Website:

Cuban Chemical Society

The Third Congress of the Chemical Society of Cuba, the first in thirteen years, will be held in Havana, Cuba, Dec. 1-4, 1998. The Congress will focus upon recent scientific industrial and teaching advances in all fields of chemistry. Sessions will include: Teaching in Chemistry, Chemistry in Industry, Chemistry in Agriculture and Fishery, Chemistry in Medicine, Chemistry in Biology, Environmental Chemistry, Chemistry as Basic Science, and History of Chemistry in Cuba. The National Award in Chemistry, created by the Cuban Chemical Soc. and sponsored by the Academy of Sciences of Cuba will be given for the first time at the Congress.

Satellite meetings being organized include the IV International Workshop on Scale-up of Drug Technology and the III National Symposium on Chromatography.

The President of the Organizing Committee is A. J. Nunez Selles and the President of the Scientific Committee is R. Alvarez Brito.

For information contact: Organizing Committee, III Congress Cuban Chemical Soc., Ctr of Pharmaceutical Chem., Ave 21 & 200, Rpto. Atabey, Apdo. 16042, C.P. 11600, C. Havana, Cuba; FAX: 53 7 33 6471; e-mail: (J. Quincocas) or (S. Prieto).

Workshop on Optoelectronic Materials

The II Workshop on Optoelectronic Materials and Their Applications will be held in Havana, Cuba on Nov. 2-6, 1998. It is sponsored by U. of Havana, Inst. of Materials and Reagents for Electronics (IMRE), IUCr, Int'l Union of Pure and Applied Physics (IUPAP), Int'l Centre for Theoretical Physics (ICTP), Latin American Center of Physics (CLAF), and the Northern Catholic U., Dept. of Physics, Chile Scientific Program. The scientific program will consist of plenary lectures and poster sessions and will be published in the Workshop Proceedings. Topics will include: Growth of Advance Materials for Optoelectronics, Structural, Electrical and Optical Characterization of Optoelectronic Materials, Advanced Optoelectronic Devices, Solar Cells and Solar Cell Materials, and Fundamental Properties of Optoelectronic Materials. The abstract deadline is July 15, 1998. Contact: I. Milan Licea (Gen. Manager MERCADU-UH) or M Sanchez (Chair person, U. of Havana) Tel.: 537 704667, FAX: 537 33 5842, E-mail: All bona fide scientists are granted entry visas to Cuba. Sec. will arrange visa if required.

Meetings Calendar

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.

MAY 1998

3-8 * 7th Conf. on the Crystallization of Biological Macromolecules. Granada Spain. Contact:

4-6 * Rietveld Method Short Course. Atlanta, GA, USA. Contact: Distance Learning, Cont. Educ. and Outreach, Georgia Inst of Technology, Atlanta, GA 30332-0385, USA; E-mail:;

12-14 * 1998 Sym. on Radiation Measurements and Applications. Ann Arbor, MI, USA. Contact: Sym. Secretary, 3034 Phoenix Memorial Lab, The U. of Michigan, Ann Arbor, MI 48109-2100, USA; FAX: 313 763 7836; E-mail:;

24-29 * 1st Nat'l Crystal Chemical Conf. Chernogolovka, Russia. Contact:

JUNE 1998

1-6 * Int'l Summer School on Crystal Growth (ISSCG-10). Rimini, Italy. Contact: R. Fornari CNR-MASPEC Inst., FAX: 39 521 269206 43100, E-mail: fornari@;

15-20 * 4th Int'l School & Sym. on Synchrotron Radiation in Natural Science. Jaszowiec, Poland. Contact: S.K. Lawniczak-Jablonska, Inst. of Physics, PAS, Al. Lotnikow 32/46, 02 668 Warsaw, Poland. FAX: 48 22 430926; E-mail:;

20-25 * Xth Int'l Sym. on Molecular Recognition and Inclusion. Warsaw, Poland. Contact:

22-29 * National Minerals Week. The Mineralogical Assoc., 41 Queen's Gate, London SW7 5HR, England; E-mail:

JULY 1998

13-17 * IUPAC MACRO 98: 37th Int'l Sym. on Macromolecules. Queensland, Australia. Contact: Macro 98 Australia, Chem. Dept. U. of Queensland, Brisbane, Qld. 4072, Australia. FAX: 61 7 365 3628.

18-23 * ACA '98. Washington, D.C. USA. Contact: ACA; FAX: 716 852 4846, E-mail:;

26-31 * Twelfth Int'l Conf. on Crystal Growth (ICCG12). Jerusalem, Israel. Contact: ICCG12, c/o Int'l Travel and Congresses Ltd., PO Box 29313, Tel Aviv 61292, Israel; FAX: 972 351 60604.


3-7 * 47th Annual Denver X-ray Conference. Colorado Springs, Colorado. Contact: Manager, Schools and Conferences, ICDD, 12 Campus Blvd. Newton Square, PA 19073-3273, FAX: 610 325 9823; e-mail

16-20 * 18th European Crystallographic Mtg. (ECM-18). Prague, Czech Rep. Contact:

21-22 * Leopoldina Meeting "Can Crystal Structure Be Predicted". Dresden, Germany. Contact: A. Nelles, Deutsche Akad. der Naturfors. Leopoldina, POB 11 05 43, D-06019 Halle, Germany; E-mail:

22-25 * 6th European Powder Diffraction Conf. (EPDIC-6). Budapest, Hungary. Contact: T. Ungar, Dept. Gen. Physics, Eotvos, H-1445 Budapest, POB 323, Muzeum krt 68, Hungary; E-mail:


19-24 * XIII Int'l Biophysics Congress. New Delhi, India XIII IUPAB Intl' Biophysics Congress, Tata Inst of Fundemental Res., Homi Bhabba Rd. Colaba, Mumbai-400 005, India; E-mail


13-15 * AsCA '98 3rd Conf. of the Asian Crystallography Assoc. KUALA LUMPUR, Malaysia. Contact: S.-L. Chang, Physics Dept. Natl' Tsing Hua U., Hsinchu, Taiwan 300; FAX: 886 3 5723052; e-mail


2-6 * II Workshop on Optoelectronic Materials and Their Applications. Havana, Cuba. Contact: I. Milan Licea (Gen. Man. MERCADU-UH) or M Sanchez (Chair person, U.. of Havana); FAX: 537 33-5842; E-mail

9-13 * First Iberoamerian Congress on Sensors and Biosensors. Havana, Cuba. Contact: J. A. Rodriguez; e-mail


6-10 * Molecular Graphics and Modelling Society 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; Tel.: 1 619 784 2526; E-mail:;

MAY 1999

22-27 * ACA '99. Buffalo, NY, USA. Contact:


4-13 * 18th IUCr Gen. Assembly and Int'l Congress of Crystallography. Glasgow, Scotland. Contact: