Acta Cryst. B: special issue on mineralogical crystallography

Volume 26, Number 2, 2018

ISSN 1067-0696

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02 Jan 2019
Neutron Macromolecular Crystallography Workshop at ECM31
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Neutron Macromolecular Crystallography Workshop at ECM31

Palacio de Exposiciones y Congresos, Oviedo, Spain.

To the best of our knowledge, this was the first workshop on neutron macromolecular crystallography (nMX) held outside a specific neutron facility. Spread over a day and a half (21-22 August 2018), the talks were naturally grouped into facilities, deuteration, crystallization, software, and methods and applications. Some talks of course bridged two or more of these categories. In addition, software and validation of models before deposition in the PDB and checking files after release of PDB depositions emerged as a keen theme. Overviews were provided by Matthew Blakeley at the start and John Helliwell at the end of the workshop.

Within the facilities theme there were talks from Matthew Blakeley [Institut Laue-Langevin (ILL), France], Tobias Schrader [Heinz Maier-Leibnitz Zentrum (MLZ), Germany] and Flora Meilleur [Oak Ridge National Lab (ORNL), USA]. For crystallization there were talks from Monika Spano (IBS, France), José Gavira (CSIR-UGR, Spain) and Zoë Fisher (ESS, Sweden). Deuteration of proteins was described by Juliette Devos (ILL, France) and Zoë Fisher. Software and validation was described by Pavel Afonine (PHENIX; Lawrence Berkeley Laboratory, USA). A talk by Ashley Jordan of the ILL described magnetically aligned protein microcrystals for neutron diffraction studies.

There were a wide variety of application case studies described, each illustrating how they had previously investigated their chosen system using X-rays and/or spectroscopy and then came to use neutrons to resolve key questions regarding protonation, hydrogen bonding and hydration for their particular biological macromolecule of interest. Derek Logan (Lund, Sweden) presented an analysis of protein, ligand and water hydrogen bonding in galectin-3 by neutron crystallography to guide drug design. Motoyasu Adachi (Quantum Science and Technology, Japan) described the first neutron structural analysis of human casein kinase II. Katarina Koruza (Lund, Sweden) talked on how sweet to ‘see’ hydrogen atoms with neutrons: an explanation for carbonic anhydrase IX selective inhibition by saccharin and a derivative. Andrey Kovalevsky (ORNL, USA) described the unexpected protonation states and hydrogen bonding revealed by neutron crystallography in enzymes and nucleic acids. Irene Schaffner (Vienna, Austria) combined X-ray/neutron crystallography to investigate structure–function relationships of chlorite dismutase. Flora Meilleur showed the advantages of neutron macromolecular crystallography to elucidate the mechanisms of industrial and biomedical enzymes. Andreas Heine (Marburg, Germany) described the ligand protonation and changes of the water inventory determined by high-resolution neutron structures upon trypsin complex formation. Peter Moody (Leicester, UK) reviewed the secrets of heme peroxidases uncovered by neutron crystallography. Marvin Seibert (Uppsala, Sweden) described his progress thus far with a new project for neutrons on the carbon dioxide fixing enzyme rubisco.

In conclusion, it was very satisfying to see so many application projects from the five nMX instruments worldwide and the vigorous way in which those facilities envisaged further development and flexibilities in their provision for users. One would highlight dynamic nuclear polarisation for near elimination of hydrogen incoherent background being investigated in detail at ORNL. The workshop participants supported the call for a repeat of this excellent event two years on from ECM31. The support of the ECM31 local organisers was heartily acknowledged, as was the core of financial support from the ILL for which we were also very grateful.

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19 Dec 2018
International Data Week and the CODATA General Assembly 2018
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International Data Week and the CODATA General Assembly 2018

Gaborone International Convention Centre, venue for the 2018 International Data Week in Botswana.

Traditionally the IUCr has had a strong presence at CODATA meetings (see previous reports on the IUCr web site), and it was a particular pleasure to see the main international CODATA conference SciDataCon (now part of the International Data Week) return to Africa for the first time since 2010. The meeting took place in Gaborone, Botswana; International Data Week 2018 ran from 5 to 8 November, and was followed by the CODATA General Assembly (9-10 November).

The meeting theme of IDW2018 (http://www.internationaldataweek.org/programme-overview) was The Digital Frontiers of Global Science. It attracted 820 participants from 66 countries with 60% of the attendees being from Africa.

A major role IUCr had within this conference was its organisation with IUPAC of a double session entitled Data interoperability in chemistry, biology, and crystallography: Enabling multidisciplinary solutions to societal challenges. The session organisers were Ian Bruno (Cambridge Crystallographic Data Centre), Jeremy Frey (University of Southampton), Richard Hartshorn (IUPAC), John Helliwell (IUCr) and Leah McEwen (Cornell University).

Through IDW2018 there were two plenary sessions. This commenced with the Opening Event, attended by the President of Botswana. The Plenary themes were: Science and Data in Africa; Data and Health; Science Policy and the Future of Science; Pan African Infrastructure; CODATA and WDS (World Data System) Initiatives; Data Science; Data and Scholarly Communications.

There were multiple parallel sessions on data topics and themes. I attended: Journals and Data FAIR; African Health Data; Libraries and Research Data Management; the European Open Science Cloud; FAIR and Interoperability; Supporting FAIR Data; Data citation; Chemistry Research Data; Data Interoperability; and Data and Scholarly Communications.

Big data in astronomy (the Square Kilometre Array). MeerKAT, SKA-1 and SKA-2 are different stages of development of the project concept, and are expected to attain measurement data rates of 20, 300 and 7500 Gbps, respectively. For comparison, CERN currently generates 40 Gbps of data, while the total video streaming output from Google is 2.2 Gbps.

Within these, of direct interest to crystallographers was the citing of the CODATA-ICSTI Data Citation Standards and Practices Report, which was very warmly commended in the sessions and in which IUCr had been a participant (Brian McMahon, IUCr Chester). It was well received by the scientific communities and was testimony that scientific data can be properly cited and that recognition of quality scientific data can thereby be gained. Of general interest I highlight the presentation on the radio astronomy Square Kilometre Array, the largest data-generating scientific project, which was very interesting and provided a comparison of measured data rates with some other ‘big science’ projects.

Keynote address by Fosca Giannotti, Director of Research at the Information Science and Technology Institute "A. Faedo" of the National Research Council, Pisa, Italy.

The merger of the International Council of Scientific Unions and the International Council for the Social Sciences into the International Council for Science made its presence felt in the IDW2018 programme. Of especial note I felt was the Keynote Lecture of Professor Dr Fosca Giannotti (Italy) in which she stressed the need for data to be both “FACT and FAIR”. The Public would expect no less, i.e. reproducibility, not irreproducibility, of her studies, she said. She is the coordinator of SoBigData, the European research infrastructure on Big Data Analytics and Social Mining, an ecosystem of ten cutting-edge European research centres providing an open platform for interdisciplinary data science and data-driven innovation (http://www.sobigdata.eu).

CODATA General Assembly

At the General Assembly there were miscellaneous topics of specific interest to IUCr. I highlight three items.

Crystallography’s track record with preservation of its data and metadata along with its publications is frequently referred to as an exemplar for all science disciplines. A CODATA Task Group on Data Standards has been established to effect improvement in all science areas towards the ideal of IUCr. Lesley Wyborn, Adjunct Fellow at the National Computational Infrastructure Facility and The Research School of Earth Sciences in Australia (lesley.wyborn@anu.edu.au), Deputy Chair, along with the CODATA President, reaffirmed to me as IUCr Representative the strong role that IUCr has in this effort.
The CODATA VAMAS Nanomaterials Uniform Description project, in which IUCr was a participant (represented by John R. Helliwell, Reinhard Neder and Daniel Chateigner), was very warmly commended as being both well received by the science communities and testimony that scientific data integration towards a common good is possible. The common good in this case is society’s need for guidance on the safety of nanomaterials and, first and foremost, a clear set of descriptors for them.
The CODATA strategic initiative on Integration of Standards with the launch Workshop in Paris (JRH as participant) has led to several subsequent Workshops and the identification of three important themes for CODATA and the International Council for Science to focus on: (i) Infectious diseases, (ii) Resilient cities and (iii) Disaster risks reduction. See http://www.codata.org/strategic-initiatives/commission-on-standards.

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10 Dec 2018
4D Workshop: Deep-time Data Driven Discovery and the Evolution of Earth
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4D Workshop: Deep-time Data Driven Discovery and the Evolution of Earth

One of the two poster session receptions. Photo credit: Jennifer Mays.

The 4D Workshop: Deep-time Data Driven Discovery and the Evolution of Earth brought together 150 participants and observers from a variety of fields, including geology, biology, data science, modeling and visualization, and science administration, to explore the evolution of our planet and ourselves. The workshop was convened from 4 to 6 June 2018 at the historic Carnegie Institution for Science Headquarters in downtown Washington, DC, USA, and focused on the application of data-driven discovery techniques to important “big questions” in the earth and life sciences:

What was the geological and geochemical context for life’s origins?
Did biological catalysis follow from the chemistry of rocks and minerals?
How did Earth’s earliest microbial life interact with and influence the geosphere?
How did plate tectonics begin and to what extent are the Earth’s surface and deep interior linked?
When, and at what rate, did photosynthesis modify our planet’s near-surface environment?
How did life’s subsequent complexification and migration to land alter geological and geochemical processes?

Group photo. Photo credit: John Strom.

Each day’s collaborative, interdisciplinary program included a small number of plenary talks followed by a series of breakout groups. The breakout groups targeted particular subjects in data-driven discovery, and together the participants of each group assembled a set of PowerPoint slides summarizing their discussion. Workshop organizers are using these slides, along with other input gathered at the workshop, to compose a white paper outlining needs and opportunities in data-driven discovery.

Recordings of the workshop’s plenary talks, as well as breakout group PowerPoint slides, are available on the workshop website’s archive page.

The workshop was led by an Organizing Committee, chaired by Yana Bromberg (Rutgers University) and Robert Hazen (Carnegie Institution for Science), and a Senior Advisory Council, chaired by Marcia McNutt (National Academy of Sciences).

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08 Dec 2018
Sixth International School of Crystallization
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Sixth International School of Crystallization

A group of students and teachers inside the Alhambra Palaces.

The 6th International School of Crystallization: Drugs, Foods, Agrochemicals, Minerals, New Materials (ISC2018) took place from 20 to 25 May in the centre of the beautiful city of Granada, Spain, an ideal place to promote close scientific and social interactions between the attendees. The school was organised by the Laboratory of Crystallographic Studies (CSIC-UGR) under the auspices of the IUCr through the Crystal Growth and Characterization of Materials Commission and the Teaching Commission, with the support of the International Doctoral Summer School Programme of the School of Science, Technology and Engineering of the University of Granada, the Spanish Specialized Group of Crystallography and Crystal Growth (GE3C) and the Excellence Network of Crystallography and Crystallization “Factoría de Cristalización”. The School gathered postgraduate/postdoctoral students as well as research scientists from industry and academia that deal routinely with crystallization processes but seek fundamental knowledge on the crystallization phenomena and the behaviour of crystallizing solutions. Students from all over the world were invited to learn from top quality international speakers, to hear case study presentations, to watch practical hands-on demonstrations and to present their research results in the purposely dedicated poster sessions.

Attendance

The turnout of the School was excellent with 104 participants from 17 countries, including 50 students. Considerable effort was made to provide financial support to as many students as possible; in fact, all grant applications were accepted for funding. Remarkably, most of the granted students came from outside Spain.

Programme

ISC2018 covered five days of lectures and practical demonstrations carried out by 29 selected experts in fields directly related to crystallization. The main topics were solution properties, nucleation: classical and non-classical approaches, crystal growth kinetics and mechanisms, crystallization routes, crystallization techniques, crystal morphology, mineral textures, polymorphism, hydrates and solvates, crystallization screening, industrial (mass) crystallization, crystallization in microfluidics, chirality, biomineralization, mesocrystals, nanocrystals and co‐crystals.

The first day of the School dealt with the fundamentals of crystallization from solution encompassing a revision structure and properties of crystallizing solutions, nucleation theories, crystal growth kinetics and mechanisms, morphology and structural defects. The second day of the School focused on both classical and novel crystallization techniques including solution vs. gel growth, crystallization from melts and crystallization in microfluidic systems. There were also lectures on hollow crystals, mesocrystals and nanocrystallization. On Wednesday there were two markedly different sessions on special topics. While the morning session was devoted to discussing the fundamentals of polymorphism, co-crystallization and chiral crystallization, the afternoon was dedicated to biological crystallization. In the evening, Juan Manuel García-Ruiz gave a special talk on the symmetry of the Alhambra, which was followed by a night visit to the Alhambra Palaces.

Thursday was entirely dedicated to a ‘Demonstrations Fair’, at which 18 specialists offered short (20-40 minutes) practical sessions periodically at scheduled times. Participants could choose what sessions they wanted to attend and in the order they wished, so that they selected their own learning programme “a la carte”. The Demonstrations Fair proved to be an excellent teaching tool as it provided students with plenty of opportunities to interact on a personal basis with tutors and to watch closely how to perform crystallization experiments.

Demonstration Fair: Left: Jürg Hulliger explaining crystal growth equipment for controlled growth from solution: temperature difference and evaporation technique. Right: Helmut Cölfen and Denis Gebauer explaining how to analyse prenucleation clusters and synthesize mesocrystals.

On the last day there were lectures on special hot topics, including crystal engineering of task-specific materials, mineral assembly and analysis of the structural organization of mineralized tissues. In addition, there was a round table on “Classical vs. non-classical nucleation”, one of the most debated topics in crystallization nowadays. The round table was moderated by Lourdes Fernández Díaz, and featured Jim de Yoreo, Denis Gebauer, Christine Putnis and Giusseppe Falini.

The School closed with the presentation of poster prizes offered by the IUCr and the Crystallization Factory of the Laboratory of Crystallographic Studies.

Poster Sessions

Dynamic and lively poster sessions rounded off each day and proved to be a very valuable opportunity to discuss the scientific work. Students made a great contribution by presenting 44 posters. An international panel of lecturers decided to award five prizes for the best poster presentations. The two IUCr prizes went to Hans Hendrikse (AMOLF, the Netherlands) and Francesca Carella (Istec-CNR, Italy) while the three Crystallization Factory prizes were awarded to Panayiotis Klitou (University of Leeds, UK), Cristina Ruiz-Agudo (University of Konstanz, Germany) and Fabian Kurzeman (University of Innsbruck, Austria).

Social events

In addition to the scientific course, there was a parallel social programme, which consisted of a welcome cocktail on Sunday, a night tour of the Nazaries Palaces of The Alhambra on Wednesday and a Flamenco dinner party on Thursday in the Carmen de la Victoria in the Albayzin district.

Evaluation

Overall, the School was deemed to be very successful as judged by the majority of positive comments written in the evaluation form by the participants. The attendees were asked about three major items: the quality of the scientific programme, the Demonstrations Fair and the organisation.

Conclusions

According to the evaluation forms, the school was considered very valuable by the participants, partly because of the quality of the programme and partly due to the contribution of some of the best lecturers for the wide range of topics covered. All in all, the ISC2018 was an enriching experience for all of those involved, triggering several fruitful scientific discussions. The positive approach, the openness and the active participation of each of the participants made it a wonderful experience, worthy of being repeated in the future. We would like to express our gratitude to all of the participants; to the teachers for their full commitment and to the students and colleagues from academic and industrial backgrounds for believing in these Crystallisation Schools. We are very grateful to all the people who have worked very hard in preparing the Schools to make them successful. Last but not least, we would also like to express our gratitude to the sponsors and exhibitors for their great support.

A full report of the meeting is available here.

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07 Dec 2018
Acta Cryst. B: special issue on mineralogical crystallography
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Acta Cryst. B: special issue on mineralogical crystallography

For many centuries crystallography and mineralogy were part of a single discipline, and it was impossible to separate one from the other. In fact even the early works of Theophrastus (On Stones) and Pliny's Natural History show that the beginnings of both sciences have the same roots. In fact, crystallography grew out of mineralogy because in Steno's time the only crystals available for study were those of minerals. In the 20th century, however, the two sciences went their separate ways, but even today crystallographic research is an important part of mineralogy and mineralogical research is still an important part of crystallography. The December 2018 issue of Acta Cryst. B includes a special issue devoted to mineralogical crystallography and collects some important contributions that demonstrate the diversity of crystallographic ideas and methods developed to solve valuable issues in mineralogy.

There are some 5 500 (and growing) different mineral species known today [1] compared with more than 1 200 000 biological species described so far! Some of these mineral species are rare and occur in only a few localities, whereas others crystallize in the range of millions of tons in the Earth's crust. The latter are called 'rock-forming minerals' and their study is of utmost importance for our understanding of the behaviour of rocks on and beneath the Earth's surface.

Slightly less than 100 years ago, Vladimir Vernadsky wrote '… there is a close connection between the general chemistry studied in our events, which differs from the former not only in scale, but also in complexity' [2]. The unique character and richness of phenomena that we observe in the world of mineralogical crystallography is definitely a consequence of the evolution of the mineral kingdom that involves many factors and trends that are not reproducible under laboratory conditions [3, 4]. The crystallographic studies of minerals are not only used to decipher the Earth's history but also have many applications in material sciences and technology. This is why we believe that the discipline of mineralogical crystallography is alive and will see considerably more advances in the near future. We are grateful to the authors of the papers of this issue for their interesting and important contributions.

[1] Pasero, M. (2018). The new IMA list of minerals, accessed 4 December 2018.

[2] Vernadsky, V. I. (1923). History of the Minerals of the Earth's Crust. Petrograd: Nauchn. Khim.-Tekhn. Izd. (In Russian).

[3] Hazen, R. M., Papineau, D., Bleeker, W., Downs, R. T., Ferry, J., McCoy, T., Sverjensky, D. A. & Yang, H. (2008). Am. Mineral. 93, 1693-1720.

[4] Grew, E. S., Hystad, G., Hazen, R. M., Krivovichev, S. V. & Gorelova, L. A. (2017). Am. Mineral. 102, 1573-1587.

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07 Dec 2018
Call for nominations for the 2020 Gjønnes Medal in Electron Crystallography
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Call for nominations for the 2020 Gjønnes Medal in Electron Crystallography

2017 Gjønnes Medal winners Richard Henderson (left) and Nigel Unwin with incoming CEC Chair Louisa Meshi.

The Gjønnes Medal in Electron Crystallography is awarded every three years and recognizes an outstanding contribution to the field of electron crystallography. The Gjønnes Medal is accompanied by a certificate and funding to present an invited Keynote Lecture at the triennial International Congress of Crystallography.

Administration

This award is managed by the Awards Sub-committee of the Commission on Electron Crystallography (CEC) of the IUCr. This Sub-committee is responsible for soliciting and evaluating and recommending a nominee to members of the CEC for final approval, or recommending that no award be made.

Rules and eligibility

Nomination for the Gjønnes Medal is open to scientists and engineers in all areas of electron crystallography defined in the broadest context as the branch of science that uses electron scattering and imaging to study the structure of matter. Nominees of any nationality are eligible. It is expected that the nomination will be for a single person. However, since breakthrough innovations often involve more than one individual, the nomination can be for two or three people, maximum. In the case of multiple nominees, it must be shown that each person contributed roughly equally to the innovation.

The Award will not be bestowed in absentia except in extraordinary circumstances. Current members of the CEC, members of the IUCr Executive Committee and previous recipients of the Gjønnes Medal are not eligible.

Nomination procedure

Nominations are invited for the next Gjønnes Medal, which will be awarded at the IUCr Congress in Prague, Czech Republic, in August 2020.

The nomination packet should be sent to the Chair of the CEC, Professor Louisa Meshi (louisa@bgu.ac.il), and should include the following:

A letter of not more than 3000 characters evaluating the nominee's qualifications in the field of electron crystallography and identifying the specific work to be recognized. There is no nomination form, so this letter is considered the nomination 'application'.
Curriculum vitae of the nominee.
A list of the most important publications of the nominee.
At least two, but no more than four, seconding letters.

The deadline for receipt of nominations is 30 April 2019.

Previous recipients

Previous recipients have included the Nobel Prize winner Richard Henderson, who along with Nigel Unwin, received the 2017 Gjønnes Medal at the 24th IUCr Congress in Hyderabad, India, for the development and powerful application of structural determination methods for biological complexes at near-atomic resolution using electron crystallography. In 2014, John Steeds and Michiyoshi Tanaka were awarded the medal for their outstanding contributions to convergent-beam electron diffraction, and the 2011 awardees were Archie Howie and Michael Whelan for the development of the dynamical theory of diffraction contrast of electron microscope images of defects in crystals, and other major pioneering contributions to the development and application of electron microscopy, diffraction and spectroscopy of materials. The medal is named in honour of its first recipient, Jon Gjønnes, who received the award at the 21st IUCr Congress in Osaka, Japan, in 2008. He said “The basic scientific achievements of the last century - which one may epitomize by three words: the atom, the computer and the gene - rest on two main efforts: Quantum theory - which is prerequisite to our understanding of the atoms and the way they are put together, Crystallography - which is the basic, never-ending task of exploring the atomic architecture of matter".

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06 Dec 2018
RapiData 2018
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RapiData 2018

RapiData 2018 participants.

The RapiData 2018 practical workshop in macromolecular X-ray crystallography was hosted by the Structural Molecular Biology (SMB) group at the Stanford Synchrotron Radiation Lightsource (SSRL) in Menlo Park, CA, USA, from 22 to 27 April 2018. As in past editions of the course, our aim was to educate and train young scientists in data collection and processing methods at synchrotron beamlines, using state-of-the-art software and instrumentation. The co-organizers of the 2018 course were SSRL scientists Clyde Smith, Silvia Russi and Ana Gonzalez.

The 2018 course attracted 41 young and early-career scientists, mainly postgraduate students and postdoctoral researchers, but also some master students, research staff and junior faculty from around the world. One important mandate for all the previous RapiData courses has been to encourage attendance by young scientists from Latin America with the assistance of scholarships from the IUCr. As always, this IUCr support is critical, as the amount of funding available to research institutions in Latin America for student travel grants has severely diminished over the years. Moreover, as with last year, we have had to substantially increase the size of the awards in order to facilitate attendance of participants from this region. We awarded five scholarships to pay for accommodation and/or travel and subsistence expenses to attend RapiData 2018. The recipients were selected based on a letter of recommendation by their supervisor stating how the student would benefit from attending the course and how their attendance will allow for the dissemination of the practices taught at the course in their home laboratories. The awards were presented during a ceremony on the last day of the course.

On Sunday 22 April, Bob Sweet (Brookhaven National Laboratory) gave a five-hour lecture course on the fundamentals of crystallography to ensure that students without much previous experience in crystallography benefit fully from the lectures and practicals during the rest of the course. As has been the norm for the previous few years, almost all of the participants take advantage of this day of lectures. On the Monday and Tuesday there were lectures covering topics ranging from light sources, beamline instrumentation, sample preparation, data collection, indexing, integration, phasing and complementary techniques. Invited speakers were Aina Cohen (SSRL), Raji Edayathumangalam (Columbia University), Elspeth Garman (Oxford University), Andreas Foerster (Dectris), Ana Gonzalez (SSRL), Jim Pflugrath (Rigaku), Harry Powell (Diamond Light Source), Enrique Rudiño-Piñera (UNAM), Nick Sauter (LBNL), Ivan Shablin (University of South Carolina), Clyde Smith (SSRL), Bob Sweet (BNL), Tom Terwilliger (LANL) and Thomas Weiss (SSRL). Participants were also able to tour the serial femtocrystallography facilities at the Linear Coherent Light Source (LCLS). From Tuesday evening through to Thursday evening, the participants were involved in hands-on software tutorials on data reduction (XDS, HKL2000, DIALS) and structure solving software (CCP4, Phenix, HKL-3000), along with sample preparation and data collection tutorials at four SSRL beamlines. These tutorials were run by the speakers and additional tutors from the Phenix group (Pavel Afonine, Li Wei Hung, Nigel Moriarty, Dorothee Liebschner), CCP4 (Andrey Lebedev) and SSRL and Stanford University staff (James Holton, Tzanko Doukov, Irimpan Mathews, Daniel Fernandez, Thomas Lane, Silvia Russi and Clyde Smith). Students were encouraged to bring their own specimens and data for data collection and processing; samples were also provided by the organizers for students who did not have their own. The course ended on Friday 27 April with an award ceremony and round table feedback meeting. Both students and speakers and tutors expressed a high degree of satisfaction with the course. Based on the positive feedback, we intend to hold the course at SSRL from 5 to 10 May 2019. See more information here.

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06 Dec 2018
Fifth European Crystallographic School
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Fifth European Crystallographic School

Excursion dinner at Spice Route wine estate.

The Fifth European Crystallographic School (ECS5) was held under the auspices of the ECA, the IUCr and the South African Crystallographic Society (SACrS) in Stellenbosch, South Africa, from 8 to 14 July 2018. The school was attended by 86 participants, including 21 lecturers and tutors, from 13 different countries, primarily from Africa. The first part of the school, from 8 to 10 July, constituted an introduction to the fundamentals of crystallography, including symmetry, space groups, diffraction physics, crystallization and the theory behind data collection, structure solution and refinement. From 11 to 13 July the participants divided into two groups, one focusing on materials science and the other on structural biology.

Ilia Guzei explaining diffraction geometry.

The structural biology session included a visit to the University of Cape Town for a demonstration of the instrumentation housed in the Structural Biology group, as well as hands-on sessions on crystallization and structure solution and refinement. The materials science grouping also focused on hands-on sessions, covering topics such as the Cambridge Structural Database, structure solution and refinement, powder diffraction (including Rietveld refinement) and solution of twinned and disordered structures. There was also a demonstration of the Stellenbosch University diffraction equipment. On the final day of the school the two groups joined up again for a description of how to report crystallographic data, neutron diffraction and an overview of what crystals can be used for, followed by a final closing.

A hands-on session on structure solution.

The social aspects of the school were also not forgotten. On the opening evening of the school there was a well attended mixer to give students the opportunity to meet each other and the tutors and lecturers. On Wednesday afternoon there was an excursion to the wine estates Zorgvliet for wine tasting or Tokara for olive oil tasting and Spice Route, where the participants had a choice of wine, beer, gin, chocolate and charcuterie tastings. This was followed by dinner at the pizza restaurant on Spice Route wine estate. The farewell function on 13 July was a 'spitbraai' - lamb roasted on a spit - accompanied by a variety of local wines.

Enjoying a well-earned break at Zorgvliet wine estate.

Feedback from the participants was positive. General feedback highlighted that many participants really enjoyed the hands-on experience gained at the school, and in fact would have liked more of this. The overwhelming feeling was that a school like the ECS should be a regular event in Africa. In this context it is worth noting that there were a significant number of registrants who were unable to attend the school despite being awarded a partial bursary, because they were unable to source the remaining funding required. This is perhaps an important point to consider when discussing the development of crystallography in Africa; the obstacles faced by researchers range from access to equipment (many participants would have liked to spend more time during the school using a diffractometer) to funding for research (some must buy research chemicals with their own money) to being granted a visa to travel within Africa. These points, among others, were highlighted at the summit in Bloemfontein during IYCr2014. Crystallographers in Africa will need to work together to address these problems. Meetings such as the upcoming Second Pan African Conference on Crystallography, as well as the efforts to promote an African Crystallographic Association, are exciting steps towards meeting these challenges.

Specific feedback from participants was also overwhelmingly positive, as Augustin Nana Nkwento of University of Yaounde, Cameroon, says: "My participation in the ECS5 at the University of Stellenbosch in South Africa was very beneficial for me". In particular, he found the opportunity to learn crystallography from eminent professors and analyse some crystals very valuable for his PhD study. He also enjoyed the chance to meet and exchange thoughts and ideas with new people from around the world. The ECS5 in Stellenbosch "was not just a school"; Augustin notes that he had a good time discovering the beautiful town of Stellenbosch and visiting the local wine estates. In short, "It was unforgettable". An enthusiastic local participant, Lisa van Wyk of Stellenbosch University, added "The ECS school was unprecedented in the manner that it brought together a variety of skills and knowledge in a setting in Sub-Saharan Africa. In addition, whenever scientists of different fields of specialisation meet there exists great potential for the sharing of unique expertise. Furthermore, it demonstrated that the South African community is in many ways on par with the international community, and we should seek collaborations amongst ourselves as well as abroad."

It is clear that ECS5 was a great learning experience for the participants, and also provided many valuable opportunities to interact with fellow researchers. The (tireless) organising committee are already discussing the organisation of future crystallography schools in Africa – keep an eye out for the first PACS (Pan-African Crystallography School) in the near future!

[ECS5 group photo]

ECS5 was funded by a number of organisations, to whom we would like to express our sincere gratitude: the ECA, the IUCr, the Italian Crystallographic Association, the Cambridge Crystallographic Data Centre, the South African Chemical Institute, MiTeGen, Bruker, Malvern Panalytical, Crystal Growth and Design, Wirsam Scientific, SASOL, the Royal Society of Chemistry (Dalton Division) and CrystEngComm.

Photographs courtesy of Delia Haynes and Isabella Claassens.

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The IUCr Newsletter (ISSN 1067-0696; coden IUC-NEB) is published electronically by the International Union of Crystallography. Feature articles, meeting announcements and reports, information on research or other items of potential interest to crystallographers may be submitted to the Editors at any time. Items will be selected for publication on the basis of suitability, content, style, timeliness and appeal.

IUCr Newsletter

IUCr Newsletter

Acta Cryst. B: special issue on mineralogical crystallography

Latest articles

Neutron Macromolecular Crystallography Workshop at ECM31

Neutron Macromolecular Crystallography Workshop at ECM31

International Data Week and the CODATA General Assembly 2018

International Data Week and the CODATA General Assembly 2018

CODATA General Assembly

4D Workshop: Deep-time Data Driven Discovery and the Evolution of Earth

4D Workshop: Deep-time Data Driven Discovery and the Evolution of Earth

Sixth International School of Crystallization

Sixth International School of Crystallization

Attendance

Programme

Poster Sessions

Social events

Evaluation

Conclusions

Acta Cryst. B: special issue on mineralogical crystallography

Acta Cryst. B: special issue on mineralogical crystallography

Call for nominations for the 2020 Gjønnes Medal in Electron Crystallography

Call for nominations for the 2020 Gjønnes Medal in Electron Crystallography

Administration

Rules and eligibility

Nomination procedure

Previous recipients

RapiData 2018

RapiData 2018

Fifth European Crystallographic School

Fifth European Crystallographic School

newsletter design: Michele Zema, Andrea Sharpe, Peter Strickland, Brian McMahon; newsletter logo design: Michele Zema