Changes in Category of Adherence of Adhering Bodies

The Adhering Body for the Czech and Slovak Republics, the Regional Committee of Czech and Slovak Crystallographers, has applied for its Category of Adherence to be increased from Category I (one unit subscription) to Category II (three units) and undertakes to pay the increased contributions. The Executive Committee has considered the request and recommends to the General Assembly that the change in Category should be approved.

The Minutes of the Assembly are contained in the Report of the Eighteenth General Assembly and International Congress of Crystallography published in Acta Crystallographica Section A [Acta Cryst. (2001). A57, 741—795]. Reprints of this Report were sent to the Secretaries of all National Committees for Crystallography, the Chairs and Secretaries of IUCr Commissions and IUCr Representatives on other bodies.

There are no proposals to amend the Statutes and By-Laws in matters not affecting adherence to the Union.

The Executive Committee met in Glasgow in July/August 1999 before and during the General Assembly, in Nancy, France, in August 2000 at the time of the Nineteenth European Crystallographic Meeting and in Los Angeles, USA, in July 2001 at the time of the American Crystallographic Association annual meeting.

The Finance Committee met in March 1999, July 1999, March 2000, August 2000 and March 2001, to prepare its advice and recommendations on finances, establishment and staff matters.

The most important items of business dealt with by the Executive Committee during the triennium at these meetings, and in postal and email ballots between meetings, were:

• editorial policy, pricing policy and subscription rates, consideration of appointment of new Editors for Acta Cryst. Sections A, B, D and E and the Journal of Synchrotron Radiation, approval of appointments of Co-editors, electronic publishing, publication of Special Issues, digitisation of back issues and other matters concerning the IUCr journals;
• launch of Acta Crystallographica Section E Structure Reports Online;
• review of Journal of Synchrotron Radiation;
• review of contract with Munksgaard;
• review of structure and work of Promotion Committee;
• approval of the audited accounts;
• the General Fund estimates and the level of the unit contribution, status of membership subscriptions;
• investment policy;
• funding and uses of the Publications and Journals Development Fund and the Research and Education Fund, establishment of Journal Grants Fund;
• sponsorship and financial support for meetings, including young scientists' support;
• cooperation with databases, including relations between the IUCr and the Cambridge Crystallographic Data Centre and between the IUCr and the Fachinformationszentrum Karlsruhe and NIST;
• progress with Volumes A, A1, B, C, D, E, F and G of International Tables and development of associated software, consideration of suggestions for new volumes;
• the IUCr Newsletter, the World Directory of Crystallographers;
• appointment of the Selection Committee for the sixth Ewald Prize;
• change of venue of the 19th General Assembly and Congress from Jerusalem, Israel, to Geneva, Switzerland;
• discussion of the arrangements for the Geneva Congress;
• approval of the membership of the Programme Committee for the Geneva Congress;
• level of financial support for the Geneva Congress;
• nominations for Officers of the IUCr and for Chairs and members of Commissions, proposals from the National Committees for these positions.

Other items dealt with in this way were:

• the implementation of the Crystallographic Information File (CIF) for Acta Crystallographica and other uses of CIF, trademark application and adoption of the STAR file and CIF by other bodies, work of the Committee for the Maintenance of the CIF Standard (COMCIFS), provision of checking services to other publishers;
• approval of publications, jointly with Oxford University Press, in the IUCr/OUP Book Series;
• crystallography in Africa;
• use of financial support through ICSU;
• review of the activities of Commissions;
• review of the activities of Regional Associates;
• review of the reports of IUCr Representatives on other bodies;
• review of the reports of the Committee on Crystallographic Databases;
• work of Inter-Union Bioinformatics Group.
• Items concerning the Chester office were:
• staffing requirements in the IUCr office in Chester;
• upgrading of office technology in the IUCr office in Chester, provision of Internet services, upgrade of internet connection, establishment of mirror sites.

The subscription prices of Acta Crystallographica, the Journal of Applied Crystallography and the Journal of Synchrotron Radiation were increased each year during the triennium.

The total annual number of pages published in 1999, 2000 and 2001 were:

In 1999, JSR contained 686 pages of papers presented at the Tenth International Conference on XAFS, Chicago, USA, 10—14 August 1998; Acta Cryst. Section A contained 154 pages of a Special Issue dedicated to A.F. Moodie on the occasion of his 75th birthday; and Acta Cryst. Section D contained 142 pages of the Proceedings of the 1999 CCP4 Study Weekend on Data Collection and Processing. In 2000, JAC contained 448 pages of papers presented at the Eleventh International Conference on Small-Angle Scattering, Brookhaven, USA, 17—20 May 1999; and Acta Cryst. Section D contained 152 pages of the Proceedings of the 2000 CCP4 Study Weekend on Low Resolution Phasing. In 2001, JSR contained 968 pages of papers presented at the Eleventh International Conference on XAFS, Ako, Japan, 26—31 July 2000; and Acta Cryst. Section D contained 136 pages of the Proceedings of the 2001 CCP4 Study Weekend on Molecular Replacement and its Relatives.

The Crystallography Journals Online service was announced at the Glasgow Congress and became fully operational at that time. All the IUCr journals are available electronically through this service, including all back issues of the journals from 1948.

In 2001 the fully electronic Acta Crystallographica Section E: Structure Reports Online was launched in close collaboration with the Cambridge Crystallographic Data Centre. It is an online only journal and is available free of charge to subscribers to Section C.

The IUCr home page on the web (http://www.iucr.org/) continues to expand and the main site in Chester, UK, is currently mirrored in Australia, France, Israel, Japan, Russia, South Africa, Sweden, Switzerland and the USA.

It contains information in the following categories: The Union and its Components (including information on Adhering Bodies, Commissions, Regional Associates, Annual Reports, Congress Reports, etc.); Journals and Other Publications (including information on the titles, synopses, structural schemes and contents of the IUCr journals); and Services (including the World Database of Crystallographers and Crystallography News Online). The number of requests per day is typically of the order of 50,000 from about 5,000 unique hosts.

Full details on the publication of volumes of International Tables for Crystallography are given in the Triennial Report of this Commission (Appendix 13 to the Agenda).

The World Database of Crystallographers has recently undergone major development to provide increased functionality and to allow online amendments and additions to be made by individual crystallographers. All entrants have been contacted to ensure that data contained in the Database is current. Those not replying have been removed. The Eleventh Edition of the World Directory of Crystallographers will be produced from this Database once the update is complete.

The IUCr Newsletter is distributed free of charge to 587 libraries and 15,000 crystallographers and other interested individuals in 39 countries. W.L. Duax is the Editor with the editorial office at the Hauptman—Woodward Medical Research Institute at Buffalo, New York, USA, which also handles the distribution. A report on the IUCr Newsletter is given in Appendix 18 to the Agenda.

The IUCr/Oxford University Press Book Series continues to be successful. Details are given in Appendix 19 to the Agenda.

The Sub-committee on the Union Calendar considers and advises the Executive Committee on requests for IUCr sponsorship and financial support of meetings. The Chair of the Sub-committee has been H. Fuess in this triennium. A list of IUCr-sponsored meetings is given in Appendix 26 to the Agenda.

Applications for sponsorship and financial support are considered if they are submitted at least nine months in advance of the date of the meeting. Requests from satellite meetings must be submitted, and possible financial support requested, through the organising committee of the main meeting. Meetings (other than satellite meetings) scheduled to be held within two months before or after an IUCr Congress will not be considered for sponsorship. For any meetings scheduled to be held between two and three months before or after a Congress, the application for sponsorship requires the approval of the Chair of the Congress Programme Committee.

The IUCr continues to support and uphold ICSU's policy of non-discrimination and adheres to its decisions and procedures concerning free circulation of scientists. Organisers of any meetings seeking IUCr sponsorship or support must assure the Calendar Sub-committee that the authorities of the country in which the meeting is to take place guarantee free entrance of bona fide scientists from all countries.

Commissions of the IUCr

Each Commission Chair is required to provide a written triennial report to the General Assembly. These reports are included as Appendices to the Agenda. Financial assistance has again been offered to the Commission Chairs, to enable them to attend the General Assembly for the presentation and discussion of their reports and to meet the Executive Committee prior to the General Assembly.

The reports of the Representatives on these bodies are given as separate Appendices to the Agenda.

There have been some staff changes during the triennium. The present members of staff in the IUCr offices in Chester are: M.H. Dacombe (Executive Secretary), A. Cawley and M.J. Robinson (Part-time Administrative Assistants to the Executive Secretary), P.R. Strickland (Managing Editor), S.E. Barnes (formerly S.E. King) (Senior Technical Editor), B. McMahon (Research and Development Officer), C.A. Moore (Editorial Systems Developer), A.S. Berry, G.F. Holmes, L.E. Jones, J.K. Bradshaw, S. Conway and N.J. Ashcroft (Technical Editors), A. Weight, S. Froggatt, S. Glynn, L. Stephenson and D.L.M. Williams (Assistant Technical Editors), M.A. Hoyland, D. Holden and D. Hoare (Systems Developers), L. Rathbone (Journals Production Assistant), C. Cook (Administrative Assistant) and A.J. Sharpe (Promotions Officer).

On behalf of the IUCr, the Executive Committee wishes to express its deep gratitude to the Israel Crystallographic Society for the invitation to hold the Nineteenth General Assembly and International Congress of Crystallography in Geneva. It particularly wishes to thank the Chair of the Programme Committee, M. Kaftory, and the Chair of the Organising Committee, J. Bernstein.

On behalf of the IUCr, the Executive Committee wishes to thank the support of the Swiss National Committee for Crystallography and all our Swiss colleagues for their full understanding and support concerning the change of venue of the present Congress from Jerusalem, Israel, to Geneva, Switzerland. The present Congress will be considered as being sited in Israel and not Switzerland when future venues are considered.

The support shown by UNESCO in the form of its annual subvention received by the IUCr through ICSU in 1999 and 2000, and the support of ICSU itself, is gratefully acknowledged.

Finally, the Executive Committee wishes to thank all crystallographers who have assisted in the work of the IUCr in so many ways. This cooperation between crystallographers of different nationalities constitutes a most valuable aspect of the IUCr's activities.

The accounts of the IUCr for the calendar years 1999 and 2000 have already been published [Acta Cryst. (2000). A56, 609—642 and (2002). A58, 80—116]. The accounts for 2001 have been audited and will be published in due course in Acta Crystallographica Section A. The accounts for the three years 1999, 2000 and 2001 are summarised in Tables 1—14. All amounts are expressed in Swiss Francs. The notations used in this report for the various currencies of the IUCr's activities are CHF = Swiss Franc, GBP = Pound Sterling, USD = US Dollar.

Table 1 shows a comparison of the fund accounts at the beginning and the end of the triennium. The total assets have decreased by CHF 1,362,492 from CHF 6,916,067 to CHF 5,553,575, or 20%, over the triennium. It should be noted that these figures include the fluctuations in exchange rates. If the exchange-rate fluctuations are disregarded, the total assets decreased by CHF 1,300,806 from CHF 7,234,810 to CHF 5,934,004, or 18%, over the triennium. Part of this reduction is attributable to the volatility of the markets (see General Fund below).

Table 2 shows the distribution of the assets. The great majority of the amounts under debtors and creditors have been settled since year-end.

The total holding of investments at 31 December 2001 is CHF 4,772,261 at market value, as shown in Table 2, of which 35% is held by Merrill Lynch, 57% by Foreign & Colonial and 8% is held in UK Treasury Gilts. The IUCr bank accounts and short-term deposits are held with the Union Bank of Switzerland, the National Westminster Bank and Merrill Lynch, involving the currencies CHF, GBP, and USD.

As an association incorporated in Switzerland, the IUCr is exempt from Swiss Federal and Geneva Cantonal Tax. Under the terms of the United Kingdom/Switzerland Double Taxation Agreement dated 8 December 1977, investment income arising within the UK under present circumstances is not subject to United Kingdom tax. Investment income received from other countries with which Switzerland has a Double Taxation Agreement is also exempt from tax. In October 1985 a recognition of tax exempt status in the USA was received from the Internal Revenue Service, Department of the US Treasury.

Table 3 shows the accounts for the General Fund (GF) and Table 4 compares these accounts for the triennium with the budget approved by the Glasgow General Assembly. This fund carries the income and expenditure related to the IUCr's administration and its regular scientific activities, other than publications. The income has two main sources, the subscriptions from Adhering Bodies and the interest income from investments and bank accounts. The subscriptions from Adhering Bodies are based on the unit contribution, which was CHF 1,000 for 1999, 2000 and 2001. The total number of membership units was 152 for each year. The yield from investments is less than the budgeted amount by CHF 323,538. This is because this figure includes losses that were realised when some investments that were doing poorly during the significant market decline in 2000 and 2001 were sold to avoid greater losses in the long term. The decline in the world markets adversely affected the assets of the IUCr during the triennium. However, it should be noted that the investments are held primarily for long-term gain and although the performance in the last triennium was poor, over a ten-year period the return has been between 5% and 7% per annum. During the triennium the assets were also drawn upon to fund the development of the Crystallography Journals Online service, the digitisation of all back issues of the journals and the production of new and revised volumes of International Tables for Crystallography.

The administration expenses for the journals are calculated as 45% of the general administration costs of the IUCr, including the work of the Executive Secretary and his office and of the General Secretary and Treasurer. The Executive Committee met annually, while the Finance Committee held two meetings in each of 1999 and 2000 and one in 2001. The cost of these meetings varies, as seen from Table 3, depending on the location and the circumstances. In Table 4 they are included in the expenses of administrative meetings, together with the costs of the IUCr representatives on other bodies. The expenses of scientific meetings in Table 4 include the travel grants and other expenses for the Glasgow Congress in 1999, the cost of the 2001 meeting of the Programme Committee for the Geneva Congress, the expenses of the non-publishing Commissions, financial support to meetings and schools (including a refund from the Glasgow Congress), and the IUCr/FIZ Agreement (which generated income in each year of the triennium). Proportions of the Research and Development and promotion costs are charged to the General Fund. The financial support for young scientists attending meetings and schools is charged to the Research and Education Fund, see Table 12.

In Table 4, the unfavourable deviation from budget of CHF 321,342 is almost entirely accounted for by the low income from investments (including loss on disposal) mentioned above. Overall expenditure over the triennium was less than predicted.

President's Fund

Table 5 gives the account for the President's Fund. It is intended mainly for use in emergencies and under special or difficult circumstances, to help crystallographers from countries with currency problems to take part in the activities of the IUCr.

Tables 6, 7 and 8 give the accounts for Acta Crystallographica (AC), the Journal of Applied Crystallography (JAC) and the Journal of Synchrotron Radiation (JSR). In view of the significant costs involved in publishing Special Issues, the difference between the actual costs incurred and the contribution received from the conference organisers is charged to the Publications and Journals Development Fund. During the triennium 584 pages of Special Issues on special topics in crystallography were published as fully technically edited issues of the journals and 2,119 pages of Conference Proceedings were published as camera-ready submissions. The total number of pages printed for AC, JAC and JSR were 8,889, 7,565 and 9,215 in 1999, 2000 and 2001, respectively. The Finance Committee (FC) and the Executive Committee (EC) have monitored the financial development for all journals very closely. The total number of subscriptions (including full and reduced-rate) decreased by about 10% for AC, 6% for JAC and 7% for JSR over the triennium. The Crystallography Journals Online service has been available throughout the triennium and has been a great success. It is accessed by more than 5,000 unique hosts and receives on average about 50,000 requests per day. The online-only Acta Crystallographica Section E Structure Reports Online was launched at the beginning of 2001 and is accessible free of charge to subscribers to AC Section C. For further details see the Triennial Report by the Chair of the Commission on Journals (Appendix 12 to the Agenda).

The International Tables accounts are shown in Table 9. The costs of printing and reprinting the various volumes are charged to the appropriate years. Volume A was out of print in 2000 and 2001 [a revised edition has been printed in 2002]. Volume F on Biological Crystallography was published in July 2001, only five years after its inception — all concerned are to be congratulated on this achievement. For further details see the Triennial Report by the Chair of the Commission on International Tables (Appendix 13 to the Agenda).

Table 10 gives the accounts of the Book Fund. The accumulated balance of this fund became negative during 2001 as a result of the large amount of work involved with updating and re-structuring the World Database of Crystallographers, which will be used to produce the next Edition of the World Directory of Crystallographers.

Table 11 shows the accounts of the Publications and Journals Development Fund (PJDF). This fund was established in 1984 and has been built up through transfers from other funds, such as AC. In order to build up the fund further and in a systematic way, with the goal to make it self-supporting, in 1989 the EC decided to increase its balance by crediting it with interest currently calculated as 6% of the balance of the fund, as shown in Table 11. During the triennium the major expenses are related to the purchase of computer hardware and software, programming and development, promotion, a digitisation project to make all back issues of the journals available online and Special Issue costs (see Journals Funds above). It remains the EC's policy to support and encourage the IUCr's highly qualified staff by supplying them with the best equipment. Also charged to this Fund are costs of maintaining Crystallography News Online, the crystallographic neXus project (for making CD ROMs containing a wealth of crystallographic software, extracts of web sites etc. available free of charge to those in developing countries who do not have ready access to the web), STAR/CIF expenses and support for the Journal Grants Fund. As the programming and development activities underpin much of the Union's activity, in 1997 the EC decided that the associated costs should be assigned to the Journals Funds, the International Tables Fund and the General Fund, in proportions based on the annual expenditure in these funds. In 2001 this principle was extended to the promotion expenses.

Table 12 shows the accounts of the Research and Education Fund, REF. The fund was also established in 1984 and, like the PJDF, has been built up through transfers from other funds. As for the PJDF, this fund is currently increased by 6% per year, taken from the interest income, with the goal to make it self-supporting. CHF 321,449 was given as young scientists' support during the triennium.

The accounts of the Ewald Fund are given in Table 13. The interest on the capital is intended to cover the costs of the Prize. It is calculated as 6% of the balance in the fund, and is taken from the total annual interest income received from the IUCr's investments, in the same way as for the interest credited to the PJDF and the REF. The balance of the interest from the investments is credited to the GF. An additional CHF 25,072 has been transferred to the fund during the triennium.

Table 14 shows the accounts of the Newsletter Fund (NF). The fund was established in 1994 following the successful launch of the IUCr Newsletter in 1993 (when the expenses were charged to the GF). The IUCr Newsletter is currently distributed free of charge to 587 libraries and 15,000 crystallographers and other interested individuals in 39 countries. The costs to the IUCr were CHF 86,232 in 1999, CHF 53,561 in 2000 and CHF 36,429 in 2001.

The establishment of the Ewald Prize, for outstanding contributions to the science of crystallography, was announced in February 1986 and was given wide publicity. The name of the Prize was chosen with the kind consent of the late Paul Peter Ewald, to recognise Professor Ewald's significant contributions to the foundations of crystallography and to the founding of the International Union of Crystallography, especially his services as the President of the Provisional International Crystallographic Committee from 1946 to 1948, as the first Editor of the IUCr's publication Acta Crystallographica from 1948 to 1959, and as the President of the IUCr from 1960 to 1963.

Shortly after the death of Professor Ewald in 1985, his family informed the President that Professor Ewald had wished to make a bequest to the IUCr. After consulting Mrs Ewald, this generous bequest, together with a donation from the Ewald family and a donation from the IUCr, was used as starting capital for the Ewald Prize. The interest from this capital and further donations from the IUCr are used to finance the Prize.

The Prize consists of a medal, a certificate and an award of USD 30,000. It is presented once every three years during the triennial International Congresses of Crystallography. The first Prize was presented during the Perth Congress, being awarded jointly to J.M. Cowley and A.F. Moodie. The second Prize was presented during the Bordeaux Congress to B.K. Vainshtein. The third Prize was presented during the Beijing Congress to N. Kato. The fourth Prize was presented during the Seattle Congress to M.G. Rossmann. The fifth Prize was presented during the Glasgow Congress to G.N. Ramachandran.

In March 2002 it was announced that the sixth Ewald Prize had been awarded to

for his exceptional contributions in developing the conceptual and theoretical framework of direct methods along with the algorithm design and computer programs for automatic solutions that changed the face of structural science and for his contributions to crystallographic education and international collaboration, which have strengthened the intellectual development of crystallographers world wide.

The presentation of the Ewald Prize will be made during the Congress Opening Ceremony.

The triennium 1999—2001 saw the publication of 25,669 pages and 6,121 articles compared with 21,947 pages and 5,196 articles in the period 1996—1998.

Milestones accomplished in the triennium were the launch of Acta Crystallographica Section E in January 2001 and the completion of the 50-year digitisation project in November 2001. In both these projects we witness again the electronic revolution. With Acta Cryst. Section E we have a very fast mechanism for publication of chemical crystal structures in electronic form. With the full archive of papers now digitised we have complete access at the click of a mouse to all articles for our subscribers back to 1948. In the accompanying reports there are very buoyant trends in numbers of articles with Acta Cryst. Sections D and E, and a level number for Acta Cryst. Sections B and C and Journal of Applied Crystallography. Acta Cryst. Section A started the triennium with some concerns over the number of submissions but via fast handling and new Co-editor appointments to reflect new fields it has been able to return to expected levels. The Journal of Synchrotron Radiation (JSR) has been subject again to considerable variations in the number of published pages between Conference Proceedings (XAFS X and XI) and issues containing regular articles. Indeed the number of regular articles in JSR is causing increasing concern. Discussions have started to evaluate what benchmarks represent a 'minimum viability' and of ideas for broadening its scope.

Journal article highlighting has continued and been well received. The close collaboration with the IUCr Newsletter and its Editor W.L. Duax is gratefully acknowledged. The Journals Working Group has produced a number of general promotional leaflets for the journals, as well as leaflets for Acta Cryst. Section E and Journal of Applied Crystallography, and a joint marketing leaflet for Acta Cryst. Section D and International Tables. This involved working closely with the Promotion Committee (Chair A.M. Glazer, whose collaboration is also gratefully acknowledged).

The fruits of 'staying at the forefront' of publishing for our subscribers are twofold. Firstly, readers and authors are ever more sophisticated in their expectations. Secondly we also hope to improve the subscriptions situation where, although our losses year on year are better than the journal publishing average, they have still gone down these last 20 years. In addition to new projects, referred to above, we have, via the Journals Working Group, been able to undertake analyses of our subscriber and authors base, and trends. This has informed the Finance Committee in its deliberations.

Finally, let me especially thank the following retiring Section and Main Editors for their major commitment to serving the IUCr Journals, namely A. Authier (Section Editor of Acta Cryst. Section A), F.H. Allen (Section Editor of Acta Cryst. Section B), and S.S. Hasnain and H. Kamitsubo (two of the Main Editors of JSR). Their successors will be formally appointed at the upcoming Geneva General Assembly.

In the triennium, Section A has published 18 bimonthly issues and a Special Issue dedicated to A.F. Moodie, which appeared in March 1999. The total number of pages was 2,525, corresponding to 245 Research Papers, including 18 papers in the Special Issue, and 20 Short Communications. There was a decrease in the number of papers published in 2000, but this number picked up again in 2001. The average reviewing time has been reduced from more than four months to 2.8 months.

A highlight of 1999 was the Special Issue dedicated to A.F. Moodie on the occasion of his 75th birthday. Its Guest Editors were J.C.H. Spence and J. Etheridge. More such Special Issues would be very welcome.

In the triennium 1999—2001, Section B has published 3,132 pages, comprising 332 full Research Papers, 10 Short Communications, 3 Topical Reviews and 2 Lead Articles. The number of pages published exceeds that for 1996—1998, despite the fact that atomic coordinate tables no longer appear in the printed journal from 2001 onwards. In line with the international aims of the IUCr, authors from 31 countries were represented in Section B during 2000 and from 28 countries in 2001. There is a healthy stream of new submissions, and a joint Special Issue with Section D on Crystallographic Databases is due for publication in mid-2002.

The chemical balance of papers is almost equally divided between organic (48%) and inorganic (52%) topics, a slight swing from the 40:60 split in the previous triennium. Across these chemical categories, Section B continues to serve the needs of those working on charge density studies, neutron and powder diffraction, structural systematics from the inorganic and small-molecule databases, studies of polymorphs and phase transitions, and computational methodologies, including ab initio crystal structure prediction. It is pleasing to note that the impact factor of Section B continues to rise, from 1.463 in 1997 to 1.734 in 2000 (the most recent available data).

There have been significant changes in manuscript handling and in-house procedures. CIF submission is now mandatory, and in-house typesetting from electronic author manuscripts is now the norm, with proof delivery and online journal availability via the web. There have been very significant improvements in processing times, with much shorter times permitted for author revisions.

In my final report as Editor of Section B, it is a pleasure to record thanks to the authorship for quality input, to all referees (without whom no journal can flourish and aspire to high standards), and particularly to the IUCr office staff in Chester. Their innovative and responsive approach to journal editing, production and presentation has been much appreciated over the past nine years.

During the Commission meetings in the summer of 1999, the decision was made to require that Full-Paper submissions to Acta Section C should have a significant structural-comment section. Submissions that had a minimal Comment section (as decided by Co-editors and referees) were thereafter recommended for transfer to the CIF-Access publication stream introduced in 1997. Authors always had the option of improving their structural comment significantly and continuing with a Section C Full-Paper publication. It was anticipated that the number of CIF-Access papers (later called electronic papers) would increase with time as authors realised the benefits of this publication mode and the ease of reprint preparation via the (then) new IUCr Crystallography Journals Online web site. The electronic-paper option proved to be very popular and it was decided to transfer all electronic papers from Section C to a new IUCr Journal, Acta Crystallographica Section E, which started electronic publication in January 2001.

With the January 2000 issue of Section C a new format was adopted for all papers, with each one starting on a new larger page. Authors are now asked to collect their proofs electronically via the Crystallography Journals Online web site and this has been working very well. Authors are also able to download reprints of their papers from the Crystallography Journals Online web site. As Editor I am also able to download and review all Section C proof pages from the web site at the same time as the authors. This has allowed any of my comments on the proofs to be acted upon in a timely manner with no significant delays to the publication process.

Significant changes have been made to the appearance of author proofs; these now contain the artwork within the body of the paper so that the proofs are now very much closer to the actual final appearance of the published paper.

Starting with the January 2002 issue, papers are now posted on the web on a regular basis. These papers receive an online publication date when they appear on the web site. At the end of a month, the online papers are collected and published as the next month's issue of Section C. These changes, coupled with a faster turn around at the typesetters, have reduced publication times considerably.

Over the last three years, the data-validation suite of programs has been revised and updated as the need arose and as required by changes in the Notes for Authors. In this regard, I am indebted to A.L. Spek for his invaluable work on the PLATON checking suite of programs. Authors are required to pre-check their CIFs thoroughly prior to submission. The introduction of notes to the pre-check output explaining concisely what problems have been detected has been much appreciated by authors.

As noted in previous reports the changes to Section C in this present triennium continue to provide a faster, more efficient publication mode for delivering structural information, and ensure a consistently high standard of publication through explicit acceptance criteria. The high standard of Section C papers is due in no small part to the careful work of Co-editors, referees and the Chester staff; once again I very much appreciate the fine work done by these colleagues.

Section D, devoted to any aspect of biological crystallography, has been a monthly journal since January 1999. The number of submitted articles has justified the changeover from a journal that previously had appeared only every two months. The journal publishes Research Papers, Topical Reviews, Short Communications, Crystallisation Papers, Book Reviews and Letters. The annual content has remained rather constant with about 170 Research Papers (including Short Communications) together with 200 Crystallisation Papers annually. A strong and welcome component is the addition of the Proceedings of CCP4 (Collaborative Computational Project Number 4) Study Weekends that have been published each year.

The published articles demonstrate how much macromolecular structure determination has advanced during the three-year period. Larger structures are now described in more detail and at higher resolution. Crystallisation techniques involving more sophisticated protocols are now being introduced. Methods for solving the phase problem are improved, and structure refinement is reported in more cases. This means that analyses of structural results have a firmer and more extensive basis. The informational crystallographic databases are expanding rapidly with fine data from such structure reports.

Research Papers cover a wide variety of subjects from details of the growth of crystals and effects of microgravity to new methods of data collection or structure determination and methods for assessing the accuracy of the results to full reports of structures, often with deductions on the biological modes of action of the molecule or molecules under consideration. Each of these adds to the value of this journal.

Figures in colour are provided free of charge, but only when the colour adds to the scientific content of the article. The journal continues to have excellent illustrations and authors are generally delighted when their work is chosen for the monthly cover. All authors are asked to sign a form attesting to the fact that they have seen the final manuscript. Section D requires that, for publication (as stated in the Notes for Authors), all crystallographic data on biological macromolecules (atomic coordinates and structure factors) be deposited in the Protein Data Bank or the Nucleic Acid Database. This means that the crystallographic data are then available for inspection and, if necessary, re-refinement. In this context we are endeavouring to ensure that structure factors as well as atomic coordinates are deposited in the Protein Data Bank. If a small molecule is involved the coordinate and structure factor data must be deposited as for Section C of Acta. The database reference codes are published in Section D. The following table lists a summary of depositions with the PDB and NDB during the triennium:

Full lists of structures published in Section D in 2000 and 2001 may be found in the annual reports of the Executive Committee for those years.

Crystallisation Papers continue to provide important and useful information on what people are working on. For some authors they are a prelude to a structure determination (which may even have been completed) but represent experimental challenges. For others they are the result of much effort and structural studies will follow in the future. The dissemination of crystallisation data is still of importance to the international scientific community that we serve. A list of appropriate data for such papers is described in Notes for Authors. The three Crystal-lisation Co-editors — N. Chayen, A. Zagari and M. Pusey — handle most of the crystallisation papers, and it is planned to have them eventually deal with all articles in this category. These three Co-editors deserve our thanks for stream-lining the publication of such articles. We envision the possible eventual publication of an electronic version of this part of the journal.

We were delighted to be able to publish the Proceedings of CCP4 Study Weekends in Section D in each of the three years reported on here. Previous proceedings of CCP4 study weekends have been published as Daresbury Laboratory technical reports, but it was felt that Section D would reach a wider audience. Single copies of each issue can be purchased by interested scientists. In 1999 the focus was on Data Collection and Processing. The issue contains 18 articles on sources, detectors, optics systems, data collection strategies, cryodata, MAD data, and data from twinned crystals. At the end there is a useful listing by P. Evans of recommendations on choices that have to be made during data collection. The organisers were S. Bailey, A. Ashton, P. Broadhurst and D. Brown. The subject for 2000 was Low-Resolution Phasing. J. Wilson, H. Saibel and J. Grimes were the editors for this issue of 17 articles. The proceedings of the CCP4 Study Weekend on Molecular Replacement and its Relatives, held 3—9 January 2001 at York University and organised by K. Cowtan, J. Naismith, A. Ashton, D. Brown, P. Broadhurst and M.H. Eales, were published in Section D in October 2001. K. Cowtan and J. Naismith were the Guest Editors for this. It includes an introduction to the method by P. Evans, a historical account by M.G. Rossmann, and 17 other articles. Therefore it should be very useful for all, and extra copies of this issue can be purchased. The extra thickness of the November 2001 issue of Section D (the issue after the CCP4 issue) indicates the good general influx of manuscripts.

Now that we are entering the area of 'high throughput' macromolecular crystallography it is necessary to consider the impact of such results on Section D. Crystallisation papers may eventually be published in an electronic sub-section and we are considering an electronic-only structural genomics subsection. We welcome M. Guss as a Co-editor helping us with this.

My sincere thanks to the many members of the crystallographic community who have served as reviewers of submitted papers and ensure that this is a high-quality journal, and to the staff at Chester, particularly L.E. Jones, who have done an excellent job in shepherding the articles to the publishers. The Co-editors are also deserving of our thanks; they oversee the publication fate of a large proportion of the submitted manuscripts. I thank J.R. Helliwell, the Editor-in-Chief, and P.R. Strickland, the Managing Editor, and S. Glynn in Chester, and E. Pytko, A. Katz and C. Afshar in Philadelphia for their continued assistance in ensuring the quality of the journal.

In early 2000 the IUCr decided to establish a new section of Acta Crystallographica, namely Section E: Structure Reports Online — a purely electronic journal. During 2000 planning sessions took place, Notes for Authors were drafted and a team of nine Co-editors assembled. Crucial to this initiative was the decision to terminate the publication of electronic papers in Section C, with effect from January 2001. Thus, starting in October/November 2000, electronic papers originally destined for Section C were diverted towards Section E, thereby ensuring a goodly number of articles for the launch of the new Section.

The first issue of Section E duly appeared in the first week of 2001, with 68 papers in the issue. This new and rapid means of publication has been welcomed and embraced by a growing number of authors. In its first year of operation a total of some 800 papers, one crystal structure per paper, were published, corresponding to almost 2,000 pages in PDF format.

Authors are reminded that all submissions should be checked, and preferably read in preprint form, before they are uploaded through the journals web site for review and publication; the checkcif and printcif facilities are available through the same web site for this purpose. To help authors produce a suitable CIF submission, a model CIF is provided on the web site, generously annotated with explanations and comments on the important features.

In collaboration with the Cambridge Crystallographic Data Centre (CCDC), screening of all organic and metal-organic structures is carried out against the Cambridge Structural Database (CSD). This reveals whether or not the structure has been previously published. The results of this process are of considerable help to the Co-editors in deciding whether or not to accept a paper for publication. A similar screening has been put in place for inorganic structures, using the facilities of Fachinformationszentrum Karlsruhe where the Inorganic Crystal Structure Database is produced.

Although there is a formal publication date each month, individual articles are made available on the web as soon as proofs have been corrected, and this may be within a few days of receipt of the original CIF through the journals electronic submission procedure. The average time from receipt to publication is about four weeks, and this is one of the major attractions of Structure Reports Online.

Accreditation of the journal by the Institute for Scientific Information, leading to inclusion of articles in the Science Citation Index, was granted during 2001. This is a significant recognition of the journal's importance and relevance, and adds to its attraction as a publication medium.

All published articles are available in HTML and PDF formats, and free reprints are made available to authors electronically. A range of supplementary material is provided. This includes the output of the checkcif process and any associated responses from authors. Throughout the year there has been a steady increase in the number of submissions and it will probably not be long before we have 100 articles in a single monthly issue. In anticipation of this, another five Co-editors have been appointed and another three to four may be needed by mid-2002.

During 2001, 795 papers were accepted, 24 rejected and 53 withdrawn. The average review time has been 0.6 month and the average editing time 0.4 month. Of the 795 published papers, 48 corresponded to inorganic structures, 229 to metal—organic and 518 to organic. The distribution of papers by country is rather skewed. Thus with 30 or more papers we have Australia, Canada, People's Republic of China, Germany, India, Japan, UK and USA. However, within this group, the People's Republic of China accounts for 8% of the total, India for 8.3% and the USA for only 9.7%.

JAC published 1,208 pages in 1999, 1,020 pages in 2000 (plus 448 pages of Conference Proceedings of the 11th International Conference on Small-Angle Scattering), and 798 pages in 2001. The new format and layout of the journal were rather well received by the community. The decline in the number of pages published is related primarily to a reduced number of submissions and not to a dramatic increase in rejection/withdrawal rates. While Co-editors in Europe received fewer manuscripts, the numbers received in Asia and North America remained low.

A new promotional leaflet prepared in late 2001 should re-orient some of the groups working with or on crystal-lographic methods towards JAC.

The Journal of Synchrotron Radiation (JSR) celebrated its eighth year of existence in 2001. During the last triennium (1999—2001), two major conference proceedings were published, the Tenth International Conference on X-ray Absorption Fine Structure XAFS X in 1999 and XAFS XI in 2001. These two proceedings contributed 686 and 968 pages, respectively, to the overall total of 2,883 published pages.

The turnaround time for papers has continued to fall, with average publication times of around 6 months. The financial situation of the journal has also improved during the triennium.

We are currently working to put together a Special Issue devoted to accelerator challenges and potential science for the next level of enhancements of synchrotron radiation production, namely energy recover linacs (ERLs) and X-ray free electron lasers (XFELs). In summary, JSR remains the pre-eminent journal dedicated to reporting scientific and instrument advancements in the ever-expanding field of synchrotron radiation research.

During the Glasgow Congress the Commission held one Open Meeting and one closed meeting, in addition to numerous personal contacts between volume editors, technical editors and authors. The Open Commission Meeting featured eight lectures on the status of the various International Tables volumes. Reports about this meeting are available on the internet as part of the IUCr home page (see below) and in the Newsletter of the British Crystallographic Association (September 2000, No. 74, pp. 20—22). Reports on the status of the different volumes of International Tables are given below. Details of the scope and the contents of these volumes may be found at the home page of the Commission (see below) and in the Triennial Report for 1996—1998 [Acta Cryst. (2001), A57, 758—761]. Table 1 contains sales and stock figures for the volumes that are currently active.

Table 1. Sales and stocks of volumes published up to 31 December 2001

Home page of the Commission on International Tables

The web site containing the home page of the Commission is maintained by U. Shmueli at Tel Aviv University, Israel. The home page is frequently retrieved to the IUCr office at Chester and distributed among several mirror sites, to ensure timely communication of the updates.

Apart from some minor updates introduced during 2001, the descriptions of Volumes B and F — published during this year — were removed from the home page of the Commission and transferred to the publication page, which is maintained in Chester, along with the relevant publication data.

Commission page (in Tel Aviv): http://crystal.tau.ac.il/xtal/comit/index.html
Home page of the IUCr (in Chester): http://www.iucr.org/iucr-top/welcome.html
Publication page of International Tables (in Chester): http://www.iucr.org/iucr-top/it/index.html

The preparation of the LaTeX files of the space-group tables for the Fifth, Revised Edition of Volume A by M. Aroyo and P. Konstantinovic in Sofia, Bulgaria, was completed by the end of 1998, the revisions and updating of the text sections by the end of 1999.

The years 1999—2001 were spent with incorporation of all space-group diagrams, checking of the LaTeX files and fixing the overall layout of the space-group tables. The text sections were converted to SGML and checked in up to three proof stages.

Both processes were completed by the end of 2001. Publication of the volume is expected for the spring of 2002. Shortly afterwards the Fifth, Revised Edition of the Brief Teaching Edition of Volume A will appear.

Although all manuscripts for the Second Edition of Volume B were available for technical editing at the beginning 1997, it was not until April 1999 that this process could be started. This delay was caused by the decision to translate all the material to SGML (Standard Generalised Markup Language) and to ensure thereby fully computer-ised typesetting from SGML files as well as to enable storage of Volume B on other media. This procedure is applied to all Volumes of International Tables that are being prepared; it is expected that this will lead to cheaper and faster implementation of future corrections and production of new editions.

The actual extensive work on the preparation of the manuscripts for the production of galley proofs was commenced after the Glasgow Congress in 1999. This Congress, as many of the previous ones, was a fine opportunity for informal meetings with the technical editors and many authors. The rest of 1999 and most of 2000 was dedicated to the production, correction and reviewing of the galley proofs of all chapters and sections. This work was accompanied by extensive correspondence between the Editor, the Technical Editor and the authors; the collaboration between these three parties was remarkable. The effort invested in this careful examination of the galley proofs and an expert implementation of the corrections turned out to lead to a very small number of corrections in the page proofs, which were prepared and distributed towards the end of 2000.

The first few months of 2001 were still devoted to final correspondence with authors and the Technical Editor, regarding minor corrections of the page proofs. The volume was then sent to press and was published in April 2001.

The description of the Second Edition of Volume B and a table of its contents are available at the following URLs:

http://crystal.tau.ac.il/xtal/comit/promot.html
http://www.iucr.ac.uk/iucr-top/it/index.html

The publication of the Second Edition of Volume C in June of 1999 substantially completed the project of replacing all of the outdated information that had been carried over from the earlier series of the International Tables because of the need to publish the first edition without further delay. In July of 2001 it appeared that the stock of the Second Edition would run out early in 2003. Because the entire contents of the Second Edition exist as computer files, it is possible to make fairly extensive revisions at minimal cost. A memorandum was therefore sent to all authors asking whether developments in their fields would require significant revisions to their respective chapters. About ten of the authors replied to this memorandum indicating some need for correction or revision. These authors have been advised that revisions must be in the hands of the editor by 31 July 2002, and that anything beyond simple corrections of typographical errors should be in a machine readable form suitable for importing into the printers' system.

Volume D comprises three parts, Tensorial Aspects of Physical Properties, Symmetry Aspects of Excitations, Symmetry Aspects of Structural Phase Transitions and Twinning and Domain Structures, and will be accompanied by a CD-ROM containing two software packages, one on Tensors and Irreducible Representations, the other on Phase Transitions. All manuscripts of the three parts and the final versions of the two software packages have now been received. It is expected that the volume will be printed in 2002/2003.

Volume E is being prepared for publication in 2002.

Volume F was published in July 2001. It comprises 26 chapters and a total of 72 articles written by 156 authors. 561 copies have been sold as of the end of February 2002, already exceeding the first-year sales projection of 450. A very favourable review of the volume has been published in the March issue of Structure (2002), 10, 289. The contents and further description of the volume can be found at the IUCr web site: http://www.iucr.org/iucr-top/ it/itf/itf.html.

Volume F is the first International Tables volume devoted to macromolecular crystallography. The inception and creation of this book reflects the acceleration of activity and interest in structural biology and also recognises the extraordinary contribution that knowledge of macromolecular structure has made, and will make, to the analysis of biological systems, from enzyme catalysis to the workings of whole cells, and to the rapidly growing field of structural genomics. The volume covers all stages of a crystallographic analysis, including the preparation of samples using the techniques of molecular biology, crystallisation, diffraction data collection, phase determination, structure validation, and structure analysis. There are chapters on the fundamentals, history, and current perspectives of macromolecular crystallography, as well as the availability of useful programs and databases, including the Protein Data Bank.

We thank the authors for their many excellent contributions, and for maintaining good humour about the project despite many deadline reminders. We are grateful for the continual help and support of the IUCr editorial staff, our own administrative staffs, the IUCr Executive Committee, and the IUCr Commission on International Tables in making the project possible. We also greatly appreciate the help and support of many friends and colleagues, including the volume's Advisory Board members and authors, for input and feedback on the design of the volume.

Now that Volume F has been published in print version, it is important to consider different possible modes of electronic access. We suggest that the IUCr might consider making a version available on the internet, accessible to those who have either purchased the volume or who have paid for a password. A CD-ROM version of Volume F would also be a valuable and easily portable resource. This CD-ROM version could be sold separately, perhaps at a very substantial discount for owners or new buyers of the volume.

Volume G is intended as a reference handbook for crystallographic information, and specifically in its early editions as a documentation of the Crystallographic Information File (CIF) project. The volume will include the definitions of public data names maintained by the IUCr (data dictionaries), and will also document the file structure and formal grammar of CIF, and the techniques and software libraries available for creating, editing and reading CIFs.

Since the Volume was first commissioned, the initial dictionaries covering small-molecule single-crystal studies, powder diffraction experiments, and macromolecular structure determinations have been complemented by dictionaries covering the storage and interpretation of image-plate data, and the refinement and interpretation of incommensurate modulated structures. A new dictionary has also been developed to clarify and extend the treatment of symmetry in the original core dictionary. These developments have contributed to a delay in producing the Volume, which is now expected to be published in late 2002 or early 2003.

Volume A1 was approved by the Executive Committee in August 1995. The data on subgroups of space groups had been derived and typed by hand. Meanwhile, they have been checked several times by different methods.

In 2000 it was decided to expand the contents of this volume by the data on the relations between the Wyckoff positions of group—subgroup pairs of space groups. These data had been derived and typed by U. Müller.

Volume A1 will now have two editors and will consist of three parts:

Part 1: Introduction (to Parts 1 and 2)
Part 2: Maximal subgroups of space groups
Part 3: Splitting of Wyckoff positions.

Regrettably, because of illness the publication of this volume has been considerably delayed.

Committee on Electronic Publishing,

Dissemination and Storage of Information

In the triennium 1999—2001, the Committee on Electronic Publishing, Dissemination and Storage of Information (CEP) constituted a small and very active working group. Following the unanimous proposition of the CEP, the IUCr's Executive Committee appointed S. Parsons, University of Edinburgh, UK, to the CEP on the 9 May 2001. S. Parsons has accepted the responsibility of the day-to-day running of Crystallography Online, the IUCr's information service.

Members of the CEP attended the following meetings in the triennium:

• H.D. Flack visited the IUCr editorial office in Chester, UK, in November 1999.
• Y. Epelboin attended the ICSTI/ICSU Press interactive workshop on Digital Archiving: Bringing Issues and Stakeholders Together, Paris, France, 30—31 January 2000. H.D. Flack also attended as ICSTI representative.
• B. McMahon and P.R. Strickland attended the annual ICSTI meeting and visited Chemical Abstracts Service (CAS) in Columbus, Ohio, USA, in May 2000. H.D. Flack also attended as ICSTI representative.
• H.D. Flack visited the IUCr editorial office in Chester, UK, in November 2000.
• Y. Epelboin, H.D. Flack, B. McMahon and P.R. Strickland attended the UNESCO/ICSU Press Conference on Electronic Publishing in Science held at UNESCO, Paris, France, 20—23 February 2001. J.R. Helliwell also attended.
• S. Parsons visited the IUCr editorial office, Chester, UK, in May 2001.
• P.R. Strickland attended the presentation of the Ingenta study 'Research into the Relationship between Journal Subscriptions and Document Delivery and the Impact of Online Delivery on Article Distribution', London, UK, 25 September 2001.
• H.D. Flack visited the IUCr editorial office, Chester, UK, in November 2001.

The meeting attendances of the CODATA and ICSTI representatives, whose work is so closely related to that of the CEP, are recorded in their individual reports.

Until mid-March 1999 the IUCr editorial office continued the project with Munksgaard to provide an online version of Acta Crystallographica Section D on the Synergy server operated by Healthgate. As a consequence of these trials it was decided to develop an entirely in-house system, which was successfully launched for all six journals at the Glasgow Congress in August 1999. The development of this system was achieved in about three months, largely because of the substantial infrastructure already in place at the Chester office, and as a result of the systematic and thoughtful development of the computer-based workflow built on top of previous investment in equipment and personnel. Subsequently, an e-mail alerting service was put into operation and Acta Crystallographica Section C is now being prepared in SGML. From 1 September 2000 online access was limited only to subscribers of the print journals. The IUCr has become a member of CrossRef enabling article cross referencing between journals of different publishers to be implemented. Individual online article sale was brought into service during 2000. During 2000 a policy document concerning the archiving of IUCr journals was drafted and after presentation and discussion by all the interested parties was approved by the Executive Committee on 18 July 2001. The participation of H.D. Flack and B. McMahon in an ICSTI review of the Open Archival Information System (OAIS) enabled both improvements in the archiving policy document during the discussion stage and improved understanding of the modelisation and conceptualisation of archiving and preservation. For the Glasgow Congress, experience had been gained in the scanning of documents for the preparation of a CD-ROM containing the Congress abstracts and other material. The Executive Committee approved the project to scan the back numbers of all IUCr journals. This project continued throughout the triennium and in November 2001 all back numbers were made available online to subscribers six weeks ahead of schedule. The CEP has also given attention to ways of improving the sales of IUCr journals to consortia of libraries. The IUCr's participation in an Ingenta study and developments in the field of crystalline phase descriptors are treated in the report of the representative to ICSTI. Attention has also been given, in collaboration with the Editor-in-Chief of the IUCr journals, to the questions concerning pre-prints and final publications, the acceptability of pre-print manuscripts for journal publication, peer review (its operation and confidentiality), and the usefulness of a pre-print service for crystallography. There appears to be only very modest interest in the establishment of a preprint server for crystallography.

The CEP holds the editorial powers for IUCr web services. Within the triennium their information content has been regularly updated and this task is still perceived as being of high priority worthy of investment in time and resources. The rebranding and restructuring of the site, as a preliminary for the restyling of the existing pages, has been completed to be in tune with Crystallography Journals Online. The style and structure of Crystallography Online emphasises the different aspects of crystallography and projects of the community rather than the IUCr as an institution. In May 2001 the task of day-to-day maintenance of Crystallography Online passed from H.D. Flack to S. Parsons. As part of the changeover, a set of detailed maintenance instructions was prepared for the incoming editor. The changeover proceeded very smoothly indeed. Some preparatory work and discussions on the restyling of Crystallography Online have taken place. As part of this activity consideration has been given to the status and future role of the Crystallography Online mirror sites. A questionnaire was subsequently sent to those responsible for maintaining the mirror sites to obtain information and solicit opinion on matters such as advertising, perceived necessity of continuing with mirrors, and infrastructure at mirror sites. During the triennium more efficient software for mirror-site updating was installed. As part of Crystallography Online discussion forums are provided by means of list server software but these are only very lightly used.

A functional specification for a new implementation of WDC as a relational database using technology parallel to, but not directly integrated into, the IUCr-editorial-office production database was completed. Owing to a heavy workload on the R&D staff in Chester it was not possible to proceed to a working implementation immediately. The new online interface of WDC 11 was launched in mid-December 2001 leading to a temporary overload on the server, which was successfully reconfigured. The effort of the regional editors in verifying new entries is gratefully acknowledged. At present there is still a steady stream of new entries and over 5,000 people have logged in or created new entries. A printed version of the directory is planned to be produced in late 2002.

Under the continued leadership of L.M.D. Cranswick, larger scale productions of the 'Xtal NeXus: Virtual Crystallographic Internet on CD-ROM' have been undertaken. These CD-ROMs are distributed free of charge to laboratories and scientists with an interest in crystallography but lacking adequate connection to the internet. The CD-ROMs contain public domain software and copies of web sites of interest to crystallographers. Both in 2000 and 2001, 1,000 copies of the NeXus CD-ROM were produced and distributed through established distribution channels. Previously, these CD-ROMs had been produced on a one-by-one basis on request. In 2000 we received funding for this project from ICSU but this support was terminated due to a major change in ICSU policy. The CEP wishes to thank the IUCr's Executive Committee for having provided all the finance for the NeXus CD-ROMs in 2001. The CEP intends to continue with the NeXus project in the coming triennium.

It is evident that over the past years in the field of electronic publishing, the IUCr has put a considerable effort into its journals and into its online news service provided by Crystallography Online. It would seem that the moment has come when thought and effort should be directed towards other aspects of the IUCr's publishing and information dissemination activities. Opportunities exist in the use of multimedia techniques that have been insufficiently exploited until now. The perenniality and adaptability of software is also another area of concern. It is also essential to continue to stay abreast of developments and opportunities in the preservation of digital information.

The CEP has hence a continuing role to play within the IUCr. All of its current members are prepared to continue to excercise their best efforts if this is required. It is of the greatest use that the IUCr's representatives to CODATA and ICSTI are members of the CEP and we recommend that this practice be continued.

Purpose and membership

COMCIFS is the Committee appointed by the Executive Committee of the IUCr to oversee the Crystallographic Information File (CIF) project on behalf of the Union. It currently consists of six voting members appointed by the Executive Committee of the IUCr and an unlimited number of non-voting members added at the discretion of the Chair. The non-voting members comprise those with an interest in the development of CIF who request to be placed on the COMCIFS list server. Both kinds of members are fully involved in the work of COMCIFS, but only voting members approve CIF policies and dictionaries. The voting membership during the current triennium comprises: I.D. Brown (Chair), B. McMahon (Secretary), H.M. Berman, H.J. Bernstein, S.R. Hall and G. Madariaga. P. Edgington was appointed to COMCIFS in 1999 but resigned during the course of the triennium.

It is now over a decade since Acta Crystallographica adopted the Crystallographic Information File (CIF) for the submission and archiving of crystal structures. When first adopted, CIF was intended as a medium for authors to submit structure reports electronically to the journals and, after publication, for the coordinates to be available to a user's program. Since then CIF has evolved from a simple transfer and archiving format into a crystallographic language equipped with a dictionary that can be interpreted by computer. In the not too distant future computer software will acquire its crystallographic knowledge from these dictionaries rather than have it hard-coded into the programs. A computer will transparently combine the knowledge in the CIF dictionaries with the numerical information in the crystallographic databases to generate answers to a user's queries. Two elements are needed to bring this vision to reality. The first is a set of dictionaries that capture the breadth of crystallographic knowledge and the second is a set of programs that can bring together the knowledge contained in the dictionaries with the structural information contained in the databases. No other discipline has such a comprehensive set of dictionaries, but we currently lack the software to exploit the potential that these dictionaries offer.

The names and properties of items that can appear in a CIF are defined in dictionaries that are themselves structured using the same STAR syntax as CIF. The Dictionary Definition Language (DDL) defines the names and properties of items that can appear in a dictionary. The approved CIF dictionaries are written in one of two versions of the DDL. DDL2, being more structured and less forgiving than DDL1, was designed to meet the requirements of the structural biology community where highly automated procedures are needed to handle the rapid increase in experimental information. These in turn require a highly structured dictionary.

Currently under development is a new dictionary language that will both simplify and extend the capabilities of CIF and should, in the longer term, remove the incompatibilities between existing dictionaries. It will include computer-readable definitions (algorithms) that will tell an application how to derive any item of crystallographic information from the basic experimental results contained in a CIF. When fully functional this will revolutionise crystallographic computing since a single program will be able to calculate any item of crystallographic interest providing a dictionary definition exists. It will no longer be necessary to write crystallographic program code, testing a new algorithm will be as simple as adding a new definition to the dictionary.

The strength of CIF lies in the extensive suite of dictionaries that COMCIFS has developed. Six dictionaries have now been approved and advanced drafts of three more are being tested in their communities.

The Core CIF Dictionary is used to describe crystal structures with small unit cells. Minor additions to the core dictionary were approved in March 1999 and January 2001 (version 2.2) but a major review of this dictionary is planned for the coming year in order to address the problems raised following a review of the archives held by Acta Crystallographica and the Cambridge Crystallographic Data Centre.

The Powder Diffraction CIF Dictionary is now routinely used for the submission of Rietveld refined structures to Acta Crystallographica. CIFs containing the powder patterns of these structures are forwarded to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File.

The Macromolecular CIF Dictionary is being used for the archive of the Protein Data Bank (PDB) and software has been developed for manipulating these CIFs, but it will be some time before all the current macromolecular software is converted from the now obsolescent PDB format. Version 2.0 of the dictionary was approved in September 2000.

The Image CIF/CBF Dictionary is designed for the transmission and archiving of images, specifically from area detectors. Because these images can be very large, a Crystallographic Binary File (CBF) has been defined to provide a binary representation of an imageCIF. Version 1.0 of this dictionary was approved in January 2001.

The Modulated Structure CIF Dictionary will be used for the submission of incommensurate and modulated structure reports to Acta Crystallographica. Version 1.0 was approved in July 2001.

The Symmetry CIF Dictionary provides a structured description of crystallographic symmetry that will replace the symmetry items defined in the current core dictionary. The addition of advanced symmetry concepts is planned. Version 1.0 was approved in December 2001.

The Electron Density Dictionary will be used for reporting electron densities. A draft endorsed by the IUCr Commission on Charge, Spin and Momentum Densities has been circulated to members of the Commission for final evaluation before being presented to COMCIFS for approval.

The Small-Angle Scattering Dictionary is sponsored by the IUCr Commission on Small-Angle Scattering and a draft is in trial use prior to being presented to COMCIFS for approval.

The Magnetic Structures Dictionary is being prepared by the Database of Magnetic Structures Determined by Neutron Diffraction in Krakow, Poland. It should soon be presented to COMCIFS for approval.

After approval by COMCIFS, each dictionary is provided with a Dictionary Maintenance Group appointed from people within the discipline. It monitors the use of the dictionary and proposes revisions for COMCIFS approval. Requests for additions or changes to any of the dictionaries should be addressed to the appropriate dictionary maintenance group.

CIF is a powerful crystallographic language with a well developed vocabulary, but such a language is of little use without the software to manipulate it. Many existing crystallographic programs have been modified to read and write CIFs, but so far few programs exploit CIF's full potential, namely the ability to extract their knowledge of crystallography directly from the dictionaries. While the writing of such programs is essential to the future of crystallography, it is not yet considered a priority for those responsible for distributing crystallographic resources.

Among the programs that have been written are a generic CIF editor (one that obtains its crystallographic knowledge from the CIF dictionary) prepared by the Protein Data Bank for DDL2 dictionaries. A CIF editor for the core dictionary is soon to be released by the Cambridge Crystallographic Data Centre, and a number of CIF toolkits are available to help programmers interface their applications to CIF. A software list server on the IUCr web site encourages software developers to share their ideas and problems.

A possible short-term solution to the shortage of software is to interface CIF to XML (eXtensible Markup Language), a similar standard developed by the information technology community. Both CIF and XML store knowledge about a discipline in dictionaries (called DTDs in XML). CIF is further advanced in terms of its knowledge base (dictionaries) though XML currently has a wider range of software tools. A CIF to XML conversion program has been written.

Because of the rapid pace at which information technology is advancing, and the expected benefits of CIF to the crystallographic community, education is an important aspect of COMCIFS work. All CIF dictionaries and COMCIFS discussions can be inspected on the IUCr web site and reports on the development of CIF appear in the IUCr Newsletter, but more work is needed to prepare the community for the changes ahead.

The rise of the World Wide Web and other Internet protocols has fuelled new developments in information interchange and it is important that CIF collaborate in these endeavours, particularly with neighbouring disciplines. Such initiatives include the Chemical Markup Language (CML — a DTD for describing chemical structures within SGML or XML documents), macromolecular structure descriptions in terms of the Common Object Request Broker Architecture (CORBA) objects and Resource Description Framework (RDF) schemas. Several other disciplines working with macromolecules are developing STAR DDL2 dictionaries that can be merged directly with CIF dictionaries, allowing CIF software to access information in related fields.

Ownership of CIF is vested in the IUCr in order to prevent the development of incompatible CIF dialects. However, because the IUCr wishes to see the standard widely used without implied threats of legal action for software that inadvertently fails to follow the standard, COMCIFS is exploring friendly ways to ensure that the CIF standard is understood by its users and that archived CIFs properly conform to the standard.

The rapid development of CIF requires vigilance on several different fronts. The technical development of the standard is well advanced, and the dictionaries that support it are unequalled in their coverage, but software that can make use of the advanced features of CIF has not developed at the same rate. While the crystallographic community has accepted CIF as a convenient medium for the exchange of crystallographic information, it remains largely unaware how CIF will fundamentally alter the way in which we manage information and computing in crystallography. These are problems that we will try to address in the coming triennium.

It is a pleasure to extend thanks to the many people who have volunteered so much of their time and expertise to the work of COMCIFS. Particular thanks are extended to the IUCr staff in Chester for their unstinting support.

The IUCr Committee on Crystallographic Databases (CCD) has continued to provide a forum for discussion and information transfer between the major crystallographic databases. Information relating to the Committee, including current membership and links to crystallographic information sources, is now available via the IUCr web pages (http://www.iucr.org/).

Major issues arising during the triennium included:

1. Consolidation of the Protein Data Bank (PDB) under the management of the Research Collaboratory for Structural Biology, with centres at Rutgers University, San Diego Supercomputer Centre and NIST, Washington, USA. H.D. Berman is Director of the RCSB-PDB.
2. The release of new database access (ConQuest) and visualisation (Mercury) software within the Cambridge Structural Database (CSD) System. The 250,000th structure was archived to the CSD in October 2001.
3. The metals and alloys data file (CRYSTMET) was brought fully up to date in 1999, and Toth Inc. now offer search and visualisation software that will also operate on data from the Inorganic Crystal Structure Database (ICSD).
4. H. Behrens has retired as Head of the ICSD and is succeeded by P. Luksch. The ICSD continues to collaborate with NIST and new Windows-based software is due to be released.
5. R. Jenkins has retired as Executive Director of the International Centre for Diffraction Data and is succeeded by T. Fawcett. ICDD has released its powder files (PDF-4) in relational format, and is collaborating with the Cambridge Crystallographic Data Centre to generate a database of calculated powder patterns from CSD contents.

During 2001 and 2002, the Committee has worked together to generate a Special Issue of Acta Crystallographica, Sections B and D, on Crystallographic Databases. The issue will be available at the Geneva Congress, and contains 18 papers covering database information content, access software, and reviews of the research applications of the various systems. At the time of writing, the structural databases now contain data for more than 410,000 crystal structures, with the greatest rate of increase being seen in the PDB.

The triennium witnessed two major milestones for the IUCr journals: the launch of Acta Crystallographica Section E: Structure Reports Online in January 2001 (and its subsequent selection for inclusion in the ISI Web of Science^®) and the completion of the back-issue digitisation project later that same year. The Promotion Committee's Journals Working Group, enthusiastically and effectively chaired by J.R. Helliwell, has been instrumental in publicising these events throughout the crystallographic community through the journals themselves, the IUCr Newsletter and the IUCr web site, promotional leaflets and exhibition posters, e-mail announcements, direct mail and press releases. The digitisation of all back issues to 1948 has opened up the exciting prospect of 'themed CD-ROMs'; the Promotion Committee considered a long list of suggestions at ECM-20, and the first of these collections will be available at the Geneva Congress.

The full-colour IUCr Journals brochure is now a regular feature of the promotional campaign and has led to the publication of journal-specific leaflets, the first being for Acta Crystallographica Section D (in conjunction with International Tables for Crystallography Volume F) with a second in progress at the end of 2001 for the Journal of Applied Crystallography. Journal article reviews continue in a regular slot in the IUCr Newsletter, which also features an occasional 'journals bulletin' to promote specific issues, such as the Journal Grants Fund.

These three years also saw the publication of the second edition of International Tables for Crystallography Volume B and the first edition of International Tables for Crystallography Volume F, and work began on inviting non-IUCr journals to review these books. As a new publication, Volume F was extensively advertised in Acta Crystallographica Section D and the IUCr Newsletter, and promoted to the structural biology community through the above-mentioned leaflet. An International Tables order form downloadable from the IUCr web site has proved effective.

With a new edition of the World Directory of Crystallographers due to appear in 2002, entry-update notices have been published in the IUCr Newsletter. Mailing lists derived from the World Directory are a source of income for the IUCr, and new interest categories will allow purchasers to identify targets more specifically.

The IUCr's extensive range of publications and online services were exhibited at the major crystallographic meetings and at other meetings outside the community, and its profile was raised further by the presentation of prizes for posters that best promoted the understanding of crystallography. The Committee met annually and, in 2000, welcomed a new member, L. Nassimbeni of the University of Cape Town in South Africa.

An effort is made to promote meetings and publications sponsored by the IUCr. Highlights of the twelve issues published during the 1999—2001 triennium included extensive coverage of the Glasgow Congress, preliminary information concerning the Geneva Congress, cover stories on the 50th anniversary celebration of the IUCr held at the annual meetings of the three Regional Associates, the publication of Crystallography Across the Sciences, a collection of review articles based upon the 50th anniversary symposia, the development of Crystallography Journals Online, including the new all electronic Acta Crystallographica Section E: Structure Reports Online, and special issues on women in crystallography dedicated to Dorothy Hodgkin, on the role of crystallography in proteomics, and on the explosive growth of the Protein Data Bank.

Reports of 73 meetings on crystallographic topics in 27 countries were published (Table 1). Of these meetings, 21 were general in nature and covered a range of crystallographic topics. The 46 on specific topics concerned materials, powder diffraction, synchrotron applications, hydrogen bonding, chemical crystallography, electron diffraction, electron densities, crystal growth, engineering and chemistry, software, data collection, supramolecular structure, surfaces, strain, molecular biology and drug design. Announcements of future meetings throughout the world were published in every issue.

Table 1. Meeting reports published in the IUCr Newsletter in the triennium 1999—2001

With the assistance of A.J. Sharpe (the IUCr Promotions Officer) summaries of selected papers from current IUCr Journals became a regular feature in the Newsletter. Twenty-three pages were devoted to summaries of 31 papers.

An effort is made to cover all areas of crystallography, both in the text and with the choice of cover illustrations. Cover illustrations in the 1999—2001 triennium included examples of small molecule crystallography, macro-molecular structures, polymorphism, electron densities, and Geneva meeting sites. Some covers were composites combining small molecule, materials, and macromolecular applications to emphasise the broad range and remarkable power of crystallography. Sadly, obituaries of 24 prominent crystallographers were included in the issues of this triennium.

Each issue also contained a letter from the President, news of IUCr Commission activities, notices of elections, awards to crystallographers, and information on books, web sites, resources and activities of interest to crystallographers. Contributions from crystallographers everywhere are sought; material is gathered from newsletters of crystallographic associations and societies and from leading science news magazines. Reports were received from national crystallographic associations in Australia, Belgium, France, Germany, Israel, Japan, Mexico, Morocco, The Netherlands, Poland, Russia, Serbia, Switzerland, US, UK, and Turkey. Photographs are provided by contributors or drawn from the personal collection of the Editor. Almost all submitted contributions are published and all material is edited to varying degrees.

The four issues of 1999 had 24 pages each. Since then, all issues have contained 32 pages. The inclusion of the 32 page Call for Papers for the Geneva Congress resulted in a 52 page issue in 2001. This total of 372 pages is 60% greater than in the previous triennium during which only 11 issues with a total of 232 pages were printed.

A significant portion of the support for the publication and distribution of the Newsletter comes from advertising revenue. The average number of pages of advertising per issue rose from 12 in 1998 to 15.5 in 2001.

The staff of the editorial office in Buffalo, New York, is responsible for desktop preparation of all copy, all negotiations with the printer, postal authorities, and distribution houses, correspondence with contributors, maintenance and production of the mailing list, and solicitation and handling of all advertising.

Books by A. Authier (Dynamical Theory of X-ray Diffraction), I.D. Brown (The Chemical Bond in Inorganic Chemistry), J. Bernstein (Polymorphism in Molecular Crystals), W. Clegg, A.J. Blake, R.O. Gould and P. Main (Crystal Structure Analysis), W.I.F. David, K. Shankland, L.B. McCusker and Ch. Baerlocher (Structure Determination from Powder Diffraction Data) and C. Hammond (The Basics of Crystallography and Diffraction, Second Edition) were published in the reporting period. They all concern central topics in crystallographic science and are representative of the high professional standards adhered to in the IUCR/OUP Book Series.

Contacts with other potential authors are being maintained and are expected to lead to equally attractive titles in the coming triennium. Negotiations were pursued with several other authors, but were discontinued either because the material was already adequately covered in texts, or because the topics were not considered compatible with the aims of the Series. Throughout, interaction with the Science Editor of OUP has been excellent.

Many Commission members had the opportunity to meet during various international conferences. The most important event was the Aperiodic 2000 meeting which took place in July 2000 in Nijmegen, The Netherlands. Commission members met during the Glasgow Congress to discuss activities. The General Assembly reappointed the Commission including several new members.

The activities of the Commission were focused on the organisation of international conferences and the coordination of activities between the different communities working on quasicrystals and incommensurate structures. The work on the establishment of a CIF standard for incommensurately modulated structures was completed, and an internet site with information on aperiodic crystals was created.

The International Conference on Aperiodic Crystals, Aperiodic 2000, took place 5—8 July 2000 in Nijmegen and was organised by T. Janssen from the University of Nijmegen. Aperiodic 2000 was the seventh in a series of conferences on Modulated Structures, Polytypes and Quasicrystals, that started as MOSPOQ in 1984 in Marseille, France. There were 139 participants from 25 different countries. As compared to previous meetings, the number of contributions related to quasicrystals and composite crystals increased, while the number of contributions on modulated structures decreased. The proceedings of Aperiodic 2000 have been published as Volume 250 Numbers 1—4 of the journal Ferroelectrics (publication date February 2001) with A. Fasolina and T. Janssen as guest editors. A complete report on this meeting may be found at the web pages of the Commission. The Commission has asked N. Speziali to organise Aperiodic 2003, to be held in Belo Horizonte, Brazil, in September 2003. Information may be found at the Commission's web pages or at http://www.fisica.ufmg.br/~ap2003/.

The Commission continued to promote activities on the crystallography of aperiodic crystals at national and international meetings. Members of the Commission were actively involved in the organisation of microsymposia at the Glasgow Congress, at the European Crystallographic Meetings ECM-19 in August 2000 in Nancy, France, and ECM-20 in August 2001 in Krakow, Poland, and at the fourth meeting of the Asian Crystallographic Association AsCA '01 in November 2001 in Bangalore, India. A satellite meeting to the International Congress on Quasicrystals was organised by W. Steurer (Zürich, Switzerland) on the topic Quasicrystal Structure Analysis (24—25 September 1999, Stuttgart, Germany). The Chair of the Commission organised a Workshop on the Structural Analysis of Aperiodic Crystals in Bayreuth, Germany, 5—6 March 1999. In addition to a series of lectures, the participants could study the crystallography of incommensurately modulated structures and composite crystals using a script on a series of worked-out examples together with the computer program JANA. A second Workshop of this kind was held 1—4 March 2000.

Following previous work, the CIF dictionary for modulated structures was almost completed (final version in February 2002). Based on this new CIF dictionary a database of incommensurately modulated structures and composite crystals was developed. Both projects evolved under the direction of G. Madariaga (Bilbao, Spain) in cooperation with the Committee for the Maintenance of the CIF Standard (COMCIFS). The CIF standard is available at the IUCr web site. The database is available at the Bilbao Crystallography Server at http://www.cryst.ehu.es/icsdb/index.html.

A database on quasicrystals was developed at the Laboratory of Crystallography at ETH Zürich, Switzerland (W. Steurer). It contains an extensive database on the literature on quasicrystals (5,712 entries on 1 January 2002) as well as databases on data sets and materials. It is available at http://www.kristall.ethz.ch/QDB/.

The Commission maintains internet pages at the web site of the IUCr at http://www.iucr.org/iucrtop/comm/capd/index.html. A web site on all aspects of the crystallography of aperiodic crystals is maintained by the special interest group (SIG) on aperiodic crystals of the European Crystallographic Association. It is maintained by M. Dusek (Prague, Czech Republic), and may be found at http://www-xray.fzu.cz/sgip/aphome.html.

In the past three years the Commission has undertaken a limited number of wide-ranging and diverse activities.

For a Commission that covers what is arguably the most active and vigorous scientific community within the IUCr, it may therefore seem incongruous that the Commission undertakes relatively few independent activities.

An explanation may lie in the fact that the scientific outlets for the macromolecular community are so diverse and numerous and relatively well supported by other bodies including industry that little call is placed by this community on this Commission of the IUCr. Macromolecular crystallography is strongly represented at meetings of the Regional Associates of the IUCr, namely the American Crystallographic Association (ACA), the Asian Crystallographic Association (AsCA) and the European Crystallographic Association (ECA), as well as at meetings of national crystallographic societies. Vigorous representation at these meetings is sometimes even mistaken for dominance by other members of the crystallographic community. In addition there are many specialised workshops and schools held regularly that cater for the macromolecular crystallography community including those at Cold Spring Harbor (USA), Erice (Italy), Uppsala (Sweden) and the CCP4 (UK) study weekends.

Last year the Commission supported an International Symposium on Crystallography and Bioinformatics held in November 2001 in Bangalore, India. The Symposium immediately followed an extremely successful meeting of AsCA held in the same location. The organisation of the meeting, the venue and the gracious support of the Indian Institute of Science can only be described as superb. The meetings honoured two distinguished members of the international macromolecular community, S. Ramaseshan and M. Vijayan on the occasion of his birthday. The Symposium showcased the range and depth of biomolecular crystallography in India as well as keynote talks from both Indian and foreign attendees. The enthusiastic participation by so many students was extremely pleasing.

Major changes in the rapidity of structure determination and the throughput of macromolecular crystallography in the last few years has prompted a number of initiatives of the Commission, particularly in the areas of data deposition and rapid publication. The first act of the Commission during this term of office was to finalise the statement on the submission of crystallographic data for biological macromolecular structures. The starting point for the discussion by the Commission was the previously published statement, which comprehensively argued the various options [Baker & Saenger (1999). Acta Cryst. D55, 2—3]. The opinions expressed by the community at an Open Meeting of the Commission at the Glasgow Congress were considered. It was ultimately agreed to make a number of changes to the previously decreed crit