4.1.1. Overview

The year saw the publication of a total of 9,215 pages and 2,464 articles compared with 7,565 pages and 1,825 articles in 2000.

Milestones accomplished in the year were the launch of Acta Crystallographica Section E in January 2001 and the completion of the 50 year digitization 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 chemical crystal structure publication in e-form. With the full archive of papers now digitized, 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 for Acta Cryst. Sections D and E, and a level number for Acta Cryst. Sections B, C and Journal of Applied Crystallography. The Journal of Synchrotron Radiation (JSR) has been subject again to considerable variations in published pages between Conference Proceedings and issues containing regular articles. The number of regular articles in JSR is causing concern and 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 Working Group on Journals has produced a general promotional leaflet for the journals and also a joint marketing leaflet for Acta Cryst. Section D and Volume F of International Tables for Crystallography. This involved working closely with the Promotion Committee (Chair A. M. Glazer, whose collaboration is also gratefully acknowledged). Preparations are under way for a CD-ROM on Diffraction Physics (edited by A. Authier, B. Batterman and M. Hart).

A survey of the contents of the IUCr journals is given in Table 1. Details of each journal can be found in the reports below.

Table 1 Survey of the contents of IUCr journals Acta Crystallographica         Full Articles# Short Communications+ Vol. Year Number of pages Number of papers Number Average length Number Average length A53 1997 863 4733 86 1201 76 273 10.7 9.1 10 59 1.8 2.7 B53 1045 113 111 9.0 2 4.5 C53 2004 872 869   2.3   3 1.0 D53 821 130 86 } 7.7 } 44 2.9                                 A54 1998 1049 5518 113 1332 103 419 9.7 9.1 10 59 1.7 2.6 B54 943 106 103 8.8 3 2.3 C54 2026 884 874   3.1   10 1.2 D54 1500 229 213 } 6.3 } 26 3.5                                 A55 1999 1073 6472 122 1571 99 567 9.7 7.0 23 80 4.3 3.2 B55 1128 126 113 9.6 13 1.6 C55 2192 929 924   2.4   5 4.4 D55 2079 394 394 } 5.4 } 39 3.1                                 A56 2000 649 5678 82 1501 68 492 8.2 6.5 14 418 6.0 1.6 B56 1127 137 124 8.6 13 1.2 C56 2179 943 591   2.8   352 1.3 D56 1723 339 300 } 5.3 } 39 2.4                                 A57 2001 803 7162 103 1948 78 527 8.9 25 85 5.6 1.7 B57 877 110 100 8.6 10 1.6 C57 1504 545 541   2.7   4 2.8 D57 1980 390 349 } 5.2 } 41 3.3 E57   1998 800 795     2.5     5 1.7 Journal of Applied Crystallography         Full Articles Short Communications§ Short items## Vol. Year Number of pages Number of papers Number Average length Number Average length Number Average length 30 1997 1191 209 162 6.2 32 3.4 15 1.2 31 1998 988 162 104 7.7 33 3.4 25 2.2 32 1999 1208 192 126 7.9 28 4.5 38 1.9 33 2000 1468 259 190 6.1 43 4.1 26 1.3 34 2001 798 140 93 7.1 21 3.5 26 1.5 Journal of Synchrotron Radiation         Full Articles Short Communications Short items## Vol. Year Number of pages Number of papers Number Average length Number Average length Number Average length 4 1997 405 51 49 7.6 2 2.5 0 0 5 1998 1431 371 86++ 6.0 285++ 3.0 0 0 6 1999 1209§§ 69 57 8.1 2 2.0 10 2.2 7 2000 419 65 58 6.6 4 2.8 3 1.3 8 2001 1255 376 70 5.4 280 2.9 26 1.1 #Numbered pages excluding contents pages. +Including Lead Articles and Topical Reviews for Sections A, B and D, and Crystallization Papers for Section D. §Including Fast Communications, Addenda & Errata, Letters to the Editor, IUCr Notices, Notes & News, Book Reviews, Books Received, Obituaries, Scientific Comments, Current Events and Editorials. ##Including Addenda & Errata, Fast Communications, Computer Programs and CIF Applications. ++Including Letters to the Editor, Laboratory Notes, Meeting Reports, Cryocrystallography Papers, Computer Program Abstracts, IUCr Notices, Notes & News, Book Reviews and Books Received. §§34 Full Articles and 280 Short Communications were published in Part 3 of Volume 5 as the Proceedings of SRI '97. ###Proceedings of XAFS X were published as Part 3 of Volume 6 (687 pages).

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

J. R. Helliwell, Chair

4.1.2. Acta Crystallographica Section A

Section A published 803 pages in 2001, comprising 75 full Research Papers and 12 Short Communications. These numbers represent a sharp increase with respect to the corresponding figures for 2000 and are back to the same level as in 1997; the numbers in 1998 and 1999 were higher because there was a Special Issue in each of these two years. Special Issues have been very successful and it would be good to have another dedicated to `Crystallography Across the Sciences' (CATS2). Several Lead Articles are also in preparation.

The average handling time of manuscripts by Co-editors is now stable at around 2.8 months. Systematic use of electronic submission would help the Co-editors to reduce handling times further.

A. Authier, Editor of Section A

4.1.3. Acta Crystallographica Section B

Section B published 877 pages in 2001, its content comprising 98 full Research Papers, two Short Communications, one Lead Article and one Topical Review. The reduced number of printed pages, lower by 250 than the figure for 2000, is partly due to the removal of printed atomic coordinate tables. However, the total of 101 articles published during the year is comparable to 1998 and 1999 data, but lower than the 121 papers published in 2000. This apparent shortfall is accounted for by the clearance of a small backlog of papers during 2000, as the improved in-house typesetting procedures became the norm at Chester. During 2001, Co-editorial turnaround times have maintained the improvements seen in 2000, while further efficiencies have been introduced at the Editorial Office.

The chemical focus of full Research Papers during 2001 was divided almost equally between inorganic and metal-organic systems (51%) and organic systems (49%). These data are almost identical to those for 2000, and maintain the increased focus on organic systems, up from a figure of 38% recorded in 1997. Across these chemical categories, Section B continues to serve the needs of those working on charge-density studies, neutron diffraction, structural systematics from the inorganic and small-molecule databases, computational modelling and the prediction of crystal structures, powder diffraction methodologies, studies of phase transitions etc.

The international nature of the journal is reflected in contributions from 343 individual authors from 28 countries, figures that are very similar to data for 2000. It is also encouraging to record that the impact factor of Section B for 2000 (made available during 2001) was 1.734, its fourth annual rise from the 1.463 of 1997.

The principal changes during 2001 have been that (a) coordinate lists are no longer printed in the journal, except in very special circumstances, and (b) all papers are now typeset in-house from electronic files of finalized manuscripts supplied by authors. Further developments in electronic processing of manuscripts are being planned.

It is a pleasure to record thanks to the IUCr editorial staff in Chester, for the high quality of their work for the journal, and for the continuing technical innovations that improve their service to authors, editors and readers.

F. H. Allen, Editor of Section B

4.1.4. Acta Crystallographica Section C

Section C published 1,504 pages in 2001 comprising 541 Full Papers. With the advent of the electronic journal, Acta Crystallographica Section E, in January 2001, all electronic (CIF-access) papers that had previously appeared in Section C are now published in Section E. Section E published 799 electronic papers in 2001. It is gratifying to note that the overall total of C+E papers is considerably increased over the totals for previous years when we only had Section C available for publication.

Significant changes have been made to the appearance of Section C author proofs; these now contain the artwork within the body of the paper so that the proofs are now very much closer to the final appearance of the published paper. When the proofs are ready, the submitting author and the Section Editor are informed simultaneously by e-mail that proofs are available for downloading from the Section C web site. The Section Editor reviews all proofs and reserves the right to make minor changes for consistency and conformity to Section C standards.

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 turnaround at the typesetters have reduced publication times considerably.

The data-validation suite of programs, which is used by authors to pre-check their submissions, has been revised and updated as the need arose and as required by changes in the Notes for Authors. Explanatory notes to the pre-check output have been introduced and these give concise details of problems that have been detected; these notes have been much appreciated by authors. I am indebted to Professor A. L. Spek for his invaluable work on the PLATON checking suite of programs.

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.

G. Ferguson, Editor of Section C

4.1.5. Acta Crystallographica Section D

Section D, devoted to biological crystallography, published 390 articles in 2001. These included Research Papers (142), Short Communications (30), a Topical Review, a Scientific Comment and Crystallization Papers (207). The three Co-editors N. Chayen, A. Zagari and M. Pusey handle most of the Crystallization Papers. They deserve our thanks for streamlining this procedure. The proceedings of the Collaborative Computational Project CCP4 Study Weekend on Molecular Replacement and its Relatives, held 3-9 January 2001 at York University, UK, and organized by K. Cowtan, J. Naismith, A. Ashton, I. D. Brown, P. Broadhurst and M. H. Eales, was published in Section D in October 2001. K. Cowtan and J. Naismith were the guest editors for this issue. It includes an introduction to the method by P. R. Evans, a historical account by M. G. Rossmann and 17 other articles. Therefore, it should be very useful for all, and extra copies can be purchased of this one issue. The extra thickness of the November issue of Section D (the issue after the CCP4 issue) indicates the good general influx of manuscripts.

The year saw several papers on crystal stabilization by additives, effects of microgravity, behaviour on flash cooling and on synchrotron-radiation damage to macromolecular crystals. Neutron diffraction, atomic force microscopy, small-angle scattering and powder diffraction were topics discussed. The addition of anions, cations and noble gases to assist in phasing, and some methods for dealing with crystal twinning were also presented. Printed articles reflect the increasingly high resolution at which diffraction patterns of macromolecular crystals can now be analysed and their structures ultimately refined. Statistics on resolution illustrate this; 8 structures are reported with a resolution of 1.0 Å or better, with an additional 15 up to 1.5 Å resolution (see Table 2). These make up approximately 24% of the total number of structures reported, compared with 14% at these resolutions published in 2000.

Table 2 Some of the macromolecular crystal structures reported in 2001 in Section D Structure Resolution 1.0 Å and better   Fusarium oxysporum trypsin 0.81 Å at 100 K Bovine pancreatic trypsin inhibitor 0.86 Å Hen egg-white lysozyme 0.94 Å Trypsin and radiation damage 0.95, 1.00 Å DNA oligomer 0.95-1.50 Å Bovine pancreatic phospholipase A2 0.97 Å Endothelin-1-inhibitor BQ123 1.0 Å Vancomycin aglycon with anomalous scattering of chlorine 1.0-1.9 Å     1.0-1.5 Å   Endoglucanase Cel5A/methyltetrathiocellopentoside 1.1 Å Bacillus agaradhaerens Xyn11 with xylotriose 1.1, 1.9 Å Spectrin SH3 domain 1.12 Å Thermoascus aurantiacus xylanase I refinement 1.14 Å Deacetoxycephalosporin C synthase merohedral twins 1.3 Å Cupredoxin amicyanin direct-method ab initio phasing 1.31 Å Streptococcus pneumonia YlxR 1.35 Å Vipera ammodytes meridionalis (snake) vipoxin 1.4 Å Lobster apocrustacyanin A1 1.4 Å Hen egg-white lysozyme - supersaturation/crystal quality 1.4-1.6 Å Escherichia coli dUTPase 1.45 Å Pectate lyase of polysaccharide lyase family 3 1.5 Å Rusticyanin mutant 1.5 Å Fluorouracil destabilization of an RNA duplex 1.5-1.8 Å DNA dodecamer containing deoxyformyluridine 1.5-1.8 Å Desulfovibrio vulgaris flavodoxin 1.5, 2.0 Å     1.5-2.0 Å   RNA duplex with unusual GC pair 1.6 Å Coprinus cinereus laccase 1.6 Å Plastocyanin with an engineered disulfide bond 1.6 Å Porcine -trypsin-detergent complexes 1.6-1.9 Å GM1 receptor of heat-labile enterotoxin and cholera toxin 1.6-2.0 Å Mouse L-chain ferritin 1.6, 2.1 Å Grifola frondosa `aspzincin' metalloendopeptidase 1.6-2.8 Å Escherichia coli calmodulin fragment 1.7 Å Rhodospirillum centenum cytochrome c2 1.7 Å Peptostreptococcus magnus protein L - B1 domain 1.7, 1.8 Å Human grancalcin with calcium 1.7, 1.9 Å HIV integrase ligand site 1.7, 2.3 Å Tryptophanyl-tRNA synthetase with tryptophanyl-5'AMP 1.72 Å Major urinary protein - X-ray versus NMR structures 1.75 Å Thermomonospora fusca -mannanase 1.8 Å Lysozyme and stabilizing additives 1.8-1.9 Å SH3 domains of chicken src tyrosine kinase 1.8-1.95 Å Urtica dioica agglutinin isolectin I 1.9 Å Daboia russelli pulchella phospholipase A2 1.9 Å Hemophilus influenzae HsIV protein 1.9 Å Human RNase 1N7 1.9 Å Desulfuromonas acetoxidans cytochrome c7 1.9 Å Blue copper nitrite reductase - high pH and copper-free 1.9 Å Bacillus subtilis NH3-dependent NAD+ synthetase 1.9-2.3 Å Human replication protein A14/32 1.9-2.4 Å Human peroxiredoxin 5 twin 1.9-2.8 Å Human S100A12 (EF-hand calcium binding) 1.95 Å Human mitochondrial branched-chain aminotransferase 1.95-2.5 Å Yersinia pestis YopH 2.0 Å Streptomyces sp. 538 11 endo--1,4-xylanase Xyl1 2.0 Å Moloney murine leukemia virus reverse transcriptase + 16-mer DNA 2.0-2.1 Å Staphylococcal enterotoxin C2 2.0-2.3 Å Pyrobaculum aerophilum imidazole glycerol phosphate synthase 2.0, 3.1 Å     2.0-2.5 Å   Interleukin 4 2.05 Å Escherichia coli isocitrate lyase 2.1 Å Aspergillus phoenicis aspergillopepsin I 2.18 Å Calf spleen purine nucleoside phosphorylase 2.2 Å Gracilaria chilensis R-phycoerythrin 2.2 Å Manihot esculenta hydroxynitrile lyase 2.2 Å Spirulina platensis C-phycocyanin 2.2 Å Haementeria officinalis (leech) anti-platelet protein 2.2 Å L-Asparaginase (two of them) - packing 2.2-2.5 Å Leuconostoc mesenteroides glucose 6-phosphate dehydrogenase 2.2-2.8 Å Thermus thermophilus 3-isopropylmalate dehydrogenase 2.2-2.5 Å Cytosolic bovine retinal creatine kinase 2.3 Å Haemophilus influenzae heat-shock locus U protein 2.3 Å Anser indicus bar-headed goose aquomet haemoglobin 2.3 Å Thermus thermophilus ribosomal protein TL5 + Escherichia coli rRNA 2.3 Å Corynebacterium diphtheriae diphtheria toxin repressor 2.3-2.8 Å Bacillus thuringiensis bacterial -endotoxin Cry3Bb1 2.4 Å Human erythrocyte catalase 2.4 Å Desulfovibrio desulfuricans bacterioferritin 2.4-2.9 Å Human uropepsin 2.45 Å Acyl-homoserinelactone synthase Esa1 2.5 Å Topical Review - rat transthyretin with thyroxine 2.5 Å Clostridium botulinum neurotoxin B-doxorubicin binding 2.5 Å Murine Tcl1 (T-cell prolymphocytic leukemia) 2.5 Å     2.5-3.0 Å   C-terminal sterile -motif domain of human p73 2.54 Å Phenylalanyl-tRNA synthetase + phenylalanyl-adenylate 2.6 Å Glycosylated fibroblast growth factor 9 2.6 Å Rhodobacter sphaeroides membrane protein interactions 2.6-3.5 Å Tetraubiquitin 2.7 Å Chicken egg-white lysozyme - powder diffraction study 2.8-3.0 Å Human liver fructose-1,6-bisphosphate aldolase 2.82 Å N-Methyltransferase with iodinated myristoyl-CoA 2.9 Å Head-tail connector of bacteriophage 29 2.9-3.5 Å Human transthyretin 3.0 Å Orotidine-5'-monophosphate decarboxylase SeMet 3.0 Å Human vascular cell adhesion molecule-1 integrin-binding 3.0 Å     Lower than 3.0 Å   Greylag goose hemoglobin - compare bar-headed goose 3.09 Å HIV-1 protease with hydroxyethylamine isostere 3.1 Å Human muscle creatine kinase 3.5 Å

Another area of advance involves the use of anomalous scatterers and MAD phasing, the subject of 11 articles. There were also 9 articles on phase angle determination (in addition to the 19 CCP4 articles on molecular replacement). There were 6 articles on ab initio structure determination and those on structure refinement showed the increased sophistication of the macromolecular crystallographer (involving the use of TLS parameters, for example). Finally, several analyses of molecular geometry, intermolecular interactions and the binding of ligands extended our structural information and provided further data for the structural databases.

Now that we are entering the area of `high throughput' macromolecular crystallography, it is necessary to consider the impact of such results on published journals, such as Acta D. Crystallization papers may eventually be published in an electronic subsection of Acta D and we are considering an electronic-only Structural Genomics subsection. We welcome Mitchell Guss as a Co-editor helping with this. The journal continues to have excellent illustrations (colour in these is free) and authors are generally delighted when their work is chosen for the monthly cover.

The high-quality appearance of the journal and the excellent rapport set up with most authors is made possible by our excellent Co-editors, reviewers and the staff at Chester. They are all thanked for their efforts.

A table of articles published in 2001 is available as an Appendix via Crystallography Journals Online and Table 2 lists structure determinations (with resolution).

J. P. Glusker, Editor of Section D

4.1.6. Acta Crystallographica Section E

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 good 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, was 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 journal's 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 electronically to authors. 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 was 0.6 month and the average editing time 0.4 month. Of the 795 published papers, 48 correspond 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, People's Republic of China accounts for 8% of the total, India for 8.3% and the USA for only 9.7%.

W. Clegg and D. G. Watson, Editors of Section E

4.1.7. Journal of Applied Crystallography

JAC published 798 pages in 2001 (down from 1,020 in 2000, not including 448 pages of the Small-Angle Scattering Conference Proceedings, and 1,208 in 1999). This included 93 full Research Papers and 21 shorter papers. In late 2001, a promotion leaflet was prepared in cooperation with the IUCr Promotions Officer and the Working Group on Journals. The leaflet will be available in 2002, and it aims at convincing biologists, chemists, physicists and materials scientists to place their crystallography-based work in JAC.

G. Kostorz, Editor of JAC

4.1.8. Journal of Synchrotron Radiation

JSR published over 1,250 pages of articles during the 2001 calendar year, including the Proceedings of the Eleventh International Conference on X-ray Absorption Fine Structure (XAFS XI) held in Ako, Japan, 26-31 July 2000. Guest Editors for this 968-page proceedings were Professors T. Ohta and M. Nomura. A succession planning exercise is underway for the replacement of several Co-editors and two of the founding JSR Main Editors, namely S. S. Hasnain and H. Kamitsubo. Both have served as JSR Main Editors for nine years and we thank each of them for their hard work and dedication in getting JSR off the ground. The new Main Editors will be appointed during the 2002 IUCr Congress.

S. S. Hasnain, H. Kamitsubo and D. M. Mills, Editors of JSR

4.2.1. Volume A. Space-Group Symmetry; Editor Th. Hahn

Proof-reading of the text sections and the space-group tables for the Fifth Edition of Volume A was completed. Publication of the volume is envisaged for spring 2002. Shortly afterwards, the Fifth Edition of the Brief Teaching Edition of Volume A will appear.

4.2.2. Volume B. Reciprocal Space; Editor U. Shmueli

The first few months of 2001 were devoted to final correspondence with authors and the Technical Editor, regarding minor corrections of the page proofs. The second edition of Volume B 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 addresses: http://crystal.tau.ac.il/xtal/comit/promot.html and http://www.iucr.org/iucr-top/it/index.html.

4.2.3. Volume C. Mathematical, Physical and Chemical Tables; Editor E. Prince

The stock of the second edition of Volume C is projected to run out early in 2003. Because the entire contents of the volume are in machine-readable files, it is possible to make fairly extensive modifications with little effort, so a memorandum was sent to all authors in August 2001, asking if any revisions or corrections were needed. A deadline of 31 July 2002 has been established for submission of revisions, and about ten of the authors have indicated that they would submit revisions by that time.

4.2.4. Volume D. Physical Properties of Crystals; Editor A. Authier

Parts 1 and 2 of the volume were complete in 2000 and Part 3 is now also complete. It is expected that the volume will be printed in 2002.

4.2.5. Volume E. Subperiodic Groups; Editors V. Kopsky and D. B. Litvin

Volume E is being readied for publication which is anticipated to be in 2002.

4.2.6. Volume F. Macromolecular Crystallography; Editors M. G. Rossmann and E. A. Arnold

Volume F was published in July 2001. It comprises 26 chapters and a total of 72 articles written by 156 authors. 450 copies of Volume F have been sold as of mid-January 2002. The contents and further description of the volume can be found at the IUCr web site: http: