|The IUCr is an International Scientific Union. Its objectives are to promote international cooperation in crystallography and to contribute to all aspects of crystallography, to promote international publication of crystallographic research, to facilitate standardization of methods, units, nomenclatures and symbols, and to form a focus for the relations of crystallography to other sciences.|
A Latin-American Assembly formed part of the First Latin-American Meeting on Crystallography held in Cordoba, Argentina, 29 October - 1 November 2013. At this Assembly crystallographers representing Argentina, Brazil, Mexico, Chile, Colombia, Cuba, Peru, Uruguay and Venezuela agreed to the formation of the Asociation Latinoamerican de Cristalografía (Latin-American Crystallographic Association - LACA). A Committee has been established with the aims of formalizing all aspects of LACA and preparing an application to become a Regional Associate of the IUCr. All countries in Latin America with active crystallographers will be asked to nominate a member of this Committee. Provisional officers are: President: J. Sabino (Brazil), Vice-President: D. Lamas (Argentina), Secretary: L. Bucio (Mexico).
The Royal Swedish Academy of Sciences has awarded the Nobel Prize in Chemistry for 2013 jointly to
Martin Karplus, Université de Strasbourg, Strasbourg, France, Harvard University, Cambridge, MA, USA
Michael Levitt, Stanford University School of Medicine, Stanford, CA, USA
Arieh Warshel, University of Southern California, Los Angeles, CA, USA
"for the development of multiscale models for complex chemical systems"
A selection of significant articles published by these Nobel Prize winners in IUCr Journals is given below. We congratulate the authors on their award.
E. Huler and A. Warshel (1974). Incorporation of inter- and intramolecular forces in the calculation of crystal packing and lattice vibrations. Acta Cryst. B30, 1822-1826, doi:10.1107/S0567740874005875.
H.-a. Yu, M. Karplus and W. A. Hendrickson (1985). Restraints in temperature-factor refinement for macromolecules: an evaluation by molecuar dynamics. Acta Cryst. B41, 191-201, doi:10.1107/S0108768185001926.
J. Kuriyan, A. T. Brünger, M. Karplus and W. A. Hendrickson (1989). X-ray refinement of protein structures by simulated annealing: test of the method on myohemerythrin. Acta Cryst. A45, 396-409, doi:10.1107/S0108767389000437.
A. T. Brunger, D. Das, A. M. Deacon, J. Grant, T. C. Terwilliger, R. J. Read, P. D. Adams, M. Levitt and G. F. Schröder (2012). Application of DEN refinement and automated model building to a difficult case of molecular-replacement phasing: the structure of a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum. Acta Cryst. D68, 391-403, doi:10.1107/S090744491104978X .
Photo credits: (Karplus) Harvard Public Affairs & Communications, Stephanie Mitchell/Harvard Staff Photographer; (Levitt) Linda A. Cicero/Stanford News Service; (Warshel) University of Southern California.
The recent paper in Acta Crystallographica B69, 457-464, TiGePt - a study of Friedel differences by Ackerbauer et al. (2013) is a product of the Zürich School of Crystallography held in June 2011. The objective of these two-yearly schools is to teach 20 young participants, mostly PhD students, the basic notions of crystallography by a combination of lectures and practical classes in which each student solves their own crystal structure.
This study arose in a singular way. The crystal of TiGePt used for structure determination by Ackerbauer et al. (2012) (Chem. Eur. J. 18, 6272-6283) was submitted to the Zürich School of Crystallography [Linden & Bürgi (2008) Acta Cryst. A64, C30 and http://www.chem.uzh.ch/linden/zsc] by one of the 20 student-participants (S.-V. Ackerbauer) as her project study. Diffraction measurements (Mo Kα radiation) were made by the school organizers and the student had to solve and refine the project structure, once two example structures provided by the school had been completed. The intermetallic compound TiGePt is atypical in its chemical composition and symmetry compared with most crystals submitted by the other student participants. At an R value of 1.1%, the study of TiGePt was still producing furrowed brows amongst the ten highly experienced tutors and the student. The values of statistics concerning the fit of Friedel opposites looked weird. In particular, it was not entirely clear whether the space group was non-centrosymmetric or not, and in the hustle and bustle of the school, there was no time to pursue these problems further. A lively e-mail discussion was undertaken following the school and its results are presented in the paper.
The X-ray single-crystal diffraction intensities of the intermetallic compound TiGePt were analysed. These showed beyond doubt that the crystal structure is non-centrosymmetric. The analysis revolves around the resonant-scattering contribution to differences in intensity between Friedel opposites hkl and hkl. The following techniques were used: Rmerge factors on the average (A) and difference (D) of Friedel opposites; statistical estimates of the resonant-scattering contribution to Friedel opposites; plots of 2Aobs against 2Amodel and of Dobs against Dmodel; the antisymmetric D-Patterson function. Moreover it was possible to show that a non-standard atomic model was unnecessary to describe TiGePt. Two data sets were compared. That measured with Ag Kα radiation at 295 K to a resolution of 1.25 Å-1 is less conclusive for absolute-structure determination than the one measured with Mo Kα radiation at 100 K to the lower resolution of 0.93 Å-1.Hans-Beat Bürgi, Howard Flack and Anthony Linden
The launch event of the International Year of Crystallography has been announced on the iycr2014.org website. The Opening Ceremony will be held on 20-21 January 2014 at the main UNESCO Building in Place de Fontenoy, in Paris. The ceremony will occur in the prestigious setting of the Hall 1 lecture theatre, where the General Conferences of UNESCO are commonly held.
More details at www.iycr2014.org/opening-ceremony
|Jerome Karle at the 1978 Erice School on Direct Methods.|
We are saddened to report the death, on 6 June 2013, of Jerome Karle. Jerome was a former President of the IUCr (1981-1984) and the American Crystallographic Association (1972), and a co-recipient, with Herbert Hauptman, of the 1985 Nobel Prize in Chemistry for his work on development of direct methods for the determination of crystal structures. Among the many additional honours he received for his work, he was elected to the US National Academy of Sciences in 1976 and the American Philosophical Society in 1990.
A full obituary will be published in IUCr Journals in due course.
The IUCr has initiated a major project to extend and expand the scope of its journals to meet the needs and serve the interests of researchers in the crystallographic and wider scientific communities who obtain and utilize structural information for addressing their scientific questions. The Editor-in-Chief, Samar Hasnain, appointed in August 2012, in consultation with appropriate committees and commissions of the IUCr, as well as with the wider structural science community, has developed an ambitious plan for IUCr journals. Its aim is to make the journals the natural home for many of the high-quality scientific publications that are currently published in journals such as Nature Structure and Molecular Biology, Structure, Proceedings of the National Academy of Sciences, Journal of the American Chemical Society, Angewandte Chemie, Chemical Communications, etc., where structural data underpin these publications. The overall development plan was approved by the IUCr Executive Committee in December 2012.
Chemists, biologists, physicists and material scientists will be actively encouraged to report the best of their structural studies in IUCr journals. Significant changes are being implemented in journal organization and management to coincide with the celebration of the International Year of Crystallography (IYCr2014). Major scientific advances require multidisciplinary research and very often these breakthrough papers report results covering a wide range of methods and technologies. The wide-ranging expertise that exists on our editorial boards is being further strengthened by appointing additional research leaders in chemistry, crystal engineering, biological sciences, materials science, free electron laser science and technology, and a broader range of structural methods so that our journals continue to lead in all aspects of structural science and methods. Subtitles of the journals in the Acta Crystallographica series are being changed to make it clear that we are open to publishing a wider range of science in these journals. The first issue of Acta Crystallographica B under its new subtitle Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials appeared on 1 February 2013, with other sections of Acta expected to follow soon.
Since crystallographic studies are critical to understanding the structural basis for chemistry, physics, biology and materials science, the IUCr will launch a new journal as part of the celebrations of IYCr2014. The new journal will be simply called IUCrJ. It will be fully open access, striving to reach the high impact and influence appropriate for the best of our structural sciences. Our aim is to capture high-profile papers on all aspects of the sciences, technologies and methods supported by the IUCr via its commissions, including emerging fields such as 3D structures from 'single molecules' using free electron lasers. Many of the exciting structural science results that have been published in other high-profile journals appeared first in presentations at IUCr congresses, and at AsCA, ECM and ACA meetings. The goal for 2014 will be to publish 100 articles in IUCrJ; many of these articles will be solicited from the presentations of cutting-edge research at ACA, ECM, AsCA meetings as well as the IUCr congress and conferences closely linked to IUCr via its Commissions. IUCrJ is thus intended to be a natural home for reporting breakthroughs and 'full' science reports rather than simply reporting structures and how they were determined.
A Management Board has been appointed including the Main Editors of the current journals and representatives of the IUCr Executive and Finance Committees. The board is responsible for: (a) increasing the influence of IUCr journals among the wider scientific communities; (b) serving the interests of all of its Commissions in its journals; (c) broadening the scope of the journals so that high-quality science papers that use crystallography are attracted to the journals; and (d) improving the visibility of IUCr journals at non-crystallographic conferences.
A Business Development Manager will be appointed in early 2013 with a mandate to (a) reach out to the wider science community, (b) encourage closer integration of the journals with the Commissions, (c) develop social media marketing, (d) boost article citations by writing press releases highlighting the most significant papers, (e) prepare market research reports including citation and usage trend analysis, (f) identify subject trends and new journal opportunities, (g) identify target authors and encourage them to submit to the journals, and (h) exploit opportunities arising from IYCr2014. The Business Development Manager will work closely with the editorial staff.
This is to communicate the excellent news that the United Nations has declared that 2014 will be the official International Year of Crystallography.
The initiative had been proposed by the International Union of Crystallography and spearheaded by the Moroccan Crystallographic Association.They have worked closely with the Permanent Representative of the Kingdom of Morocco in the United Nations along with helpful support from a number of delegations to the United Nations from other countries. The IUCr thanks the Moroccan authorities for the help and cooperation extended to us in bringing this proposal to fruition.
The declaration of IYCr 2014 provides all of us with a wonderful opportunity to sustain and renew our commitment to this outstanding subject. It has brought us together, whether we consider ourselves as crystallographers, or as physicists, chemists, biologists and materials scientists who work extensively with crystallography and its related techniques.
Ours is a very old subject, which shifted its emphasis from a study of crystals to a study of structures over a hundred years ago. Today, the subject is poised towards a study of dynamics and properties. All healthy scientific endeavour can recreate and reinvent: crystallography is a meaningful example of this.
I would like each and every one of you to use this opportunity to stimulate and ignite an interest in crystallography amongst students, scientists and the general public.
The declaration of IYCr 2014 by the United Nations is the finest endorsement for a subject that has weathered time and tide and continues to thrive. It signifies that crystallography has continuing cultural relevance and, in the end, this is the only justification for carrying out science in this rapidly changing world with its political and social flux and constant economic variables.
I will write about IYCr 2014 in more detail in the IUCr Newsletter but, in the meantime, I would ask all of you to participate in this happy occasion.Gautam R. Desiraju