Acta Crystallographica Section E: Crystallographic Communications is the journal of choice for the publication of high-quality structure determinations of compounds of a very diverse nature. Many of these studies involve the use of advanced concepts to solve difficult problems such as twinning, disorder, modulated structures etc. Reports on the determination of challenging structures can provide a good opportunity to show young crystallographers and newcomers to crystallography how to approach these difficult problems. The global health crisis caused by the COVID-19 pandemic has had a negative impact in our field as many laboratories have had to close for long periods of time. However, scientists have continued working remotely, teaching online courses and tutoring students using different electronic meeting platforms.

Following the long teaching tradition of the IUCr, we would like to encourage you to submit manuscripts to Acta Cryst. E that can be used as educational materials so that the younger generation may benefit from the knowledge and expertise of experienced crystallographers.

In this new environment, we would particularly like to receive articles based on experiences of teaching crystallography online and of how best to use some of the facilities available to access diffraction equipment remotely. Articles giving practical advice on using crystallographic software to address different aspects of structure determination, refinement, graphics, analysis etc. would also be welcome. Besides the main text of the manuscript, we encourage the submission of supporting information containing comprehensive practical examples, instructions, software input files, reflection data and results. Contributions on new tools for teaching the fundamentals of crystallography would also be of interest. Examples of articles with a strong teaching component that have been published recently in our journal are available here.

All manuscripts for this special issue should be submitted by 30 June 2022. They will be subject to the normal peer-review process.

We look forward to your submissions!

 

Acta Cryst. E is an open-access journal. For more information, please go here.

IUCr Executive Committee 2021–2023.

In Melbourne in 2023, the 26th General Assembly of the IUCr will elect the new members of the Executive Committee and the Commissions. The Executive Committee wishes its own nominations to be representative of the desires of the community of crystallographers at large. We are therefore inviting the National Committees for Crystallography to submit suggestions for the future membership of the IUCr Executive Committee and the Commissions. It is important to have a fair representation of our diverse community, including young scientists and women, on our Executive Committee and Commissions, and ask that you take this into account when submitting your nominations. These suggestions will then be considered by the Executive Committee when preparing its own nominations at its meeting in 2022.

Executive Committee

The vacancies to be filled are those of President, Vice-President, General Secretary and Treasurer and three ordinary members. None of the present holders of the offices to be filled are eligible for re-election to the same office. We invite you to make suggestions for each vacant office. Please feel free to suggest more than one person for any particular position. Although a National Committee has special knowledge of crystallographers in its own country, and we would be pleased to have suggestions based on this knowledge, it would also be helpful if you suggested candidates from other countries as well. The Executive Committee should be a fair representation of the variety of nationalities from the different continents that make up the membership of the IUCr and of the variety of fields and sub-disciplines in our science. A good gender balance is also important. The nomination form is available here; the submission deadline is 30 June 2022.

Non-publishing Commissions

The Executive Committee welcomes suggestions from National Committees for the Chairs and members of the non-publishing Commissions. The current memberships can be seen here. Your suggestions will be of great help to the Commissions when they compile their own recommendations, which form the basis from which the Executive Committee's nominations to the General Assembly for the Chairs and members of Commissions are compiled. The IUCr needs candidates who are willing to participate actively in the work of the Commissions, and it would be most helpful if you could include some brief information on the specific scientific interests of the persons you suggest. The nomination form is available here; the submission deadline is 30 June 2022.

The International Union of Crystallography (IUCr), which is both a global scientific union and a publisher of crystallographic journals and books, seeks an Executive Secretary (Chief Executive Officer) to manage the organisation and to administer its day-to-day operations.

The IUCr was founded 75 years ago to unite crystallographers worldwide and support them by providing a suite of bespoke research journals in which to publish their work, together with a set of specialised reference books. In addition, it has a long tradition of sponsoring schools, workshops and conferences globally through channelling financial support specifically to young scientists and furthering the development of crystallography in developing countries. All these activities are necessarily funded from the profits of the journals’ publication business.

The IUCr has 53 adhering members – countries and regional committees – and it is incorporated in Switzerland as a “not-for-profit” organisation. It also runs 22 specialist commissions overseeing various aspects of crystallography. The Union is governed by a General Assembly of the adhering bodies that meets every three years. Between these meetings the responsibility for the work of the Union is delegated to the elected Executive Committee.  

The IUCr is based at its headquarters in Chester, UK, in Abbey Square overlooking the Cathedral. Here it employs some 25 staff mainly engaged in the production of its 10 journals and the International Tables for Crystallography; seven of the journals are sold through the publisher Wiley and three are self-published. In addition there are teams of journal editors, co-editors and referees worldwide. The IUCr has an annual turnover in excess of USD 3 million and investments of a similar magnitude. The ability to handle financial matters, such as overseeing the preparation of the annual accounts by external accountants and dealing with taxation and investment matters, is required; attention to detail is a must.

The successful candidate is expected to direct the financial and administrative affairs of the Union and has support to help with accounting and financial matters. The Executive Secretary reports to the General Secretary and Treasurer on the Executive Committee, which is elected/re-elected every three years at the IUCr’s congresses. The Union’s Swiss registration means that meetings of the Executive Committee (annual) and the associated Finance Committee (twice a year) must take place outside the UK, and the Union’s investments must also be held off-shore. The Executive Secretary must therefore be willing to travel overseas.

The IUCr offers a competitive salary in the range £60,000–£80,000 pa, with excellent benefits. To apply for the position please submit a CV, a covering letter detailing your suitability for the post, plus the names of at least two persons who can provide references, to Alex Ashcroft (execsec@iucr.org) by 20 April 2022. In your submission please make reference to the summary below of the essential and desirable qualifications for this post.

The successful candidate must have the following:

• An ability to manage people, possess excellent communication skills and have a basic knowledge of UK employment laws.
• Excellent written and oral English skills.
• Experience in the management, including the financial management, of projects.
• An ability to work with scientists with diverse backgrounds from around the globe.
• A willingness to travel outside the UK for IUCr committee meetings and major IUCr conferences and congresses.

Desirable attributes include the following:

• A background in science, or in the organisation or promotion of science.
• An interest in structural science and crystallography.
• An interest in the scientific publications business.
• Experience in an international organisation and planning activities.
• Experience in a "not-for-profit" organisation.
• Familiarity with financial investments.

The IUCr invites your nominations for the Ewald Prize for outstanding contributions to the science of crystallography. The Prize is named after Paul P. Ewald, in recognition of his significant contributions to the foundations of crystallography and to the founding of the IUCr. Professor Ewald was the President of the Provisional International Crystallographic Committee from 1946 to 1948, the first editor of the IUCr journal Acta Crystallographica from 1948 to 1959 and the President of the IUCr from 1960 to 1963.

The Prize is presented once every three years during the triennial International Congresses of Crystallography and consists of a medal, a certificate and a financial award. The recipients to date are as follows:

Year	Place	Recipient(s)
1987	Perth, Australia	Professor J. M. Cowley and Dr A. F. Moodie
1990	Bordeaux, France	Professor B. K. Vainshtein
1993	Beijing, China	Professor N. Kato
1996	Seattle, WA, USA	Professor M. G. Rossmann
1999	Glasgow, UK	Professor G. N. Ramachandran
2002	Geneva, Switzerland	Professor M. M. Woolfson
2005	Florence, Italy	Professor P. Coppens
2008	Osaka, Japan	Dr D. Sayre
2011	Madrid, Spain	Professor E. Dodson, Professor C. Giacovazzo and Professor G. M. Sheldrick
2014	Montreal, Canada	Professor A. Janner and Professor T. W. J. M. Janssen
2017	Hyderabad, India	Professor T. L. Blundell
2020	Prague, Czech Republic	Dr Olga Kennard, OBE FRS

The thirteenth Prize, for which nominations are now being invited, will be presented at the Melbourne Congress in August 2023.

Scientists who have made contributions of exceptional distinction to the science of crystallography are eligible for the Prize, irrespective of gender, nationality, age or experience. The Selection Committee will give careful attention to the nominations of outstanding scientists who have not yet won a Nobel Prize. Either an exceptionally distinguished scientific career or a major scientific accomplishment may be recognised. Current members of the Selection Committee and the President of the IUCr are not eligible. No restrictions are placed on the time or the means of publication of the nominee's contributions. The prize may be shared by more than one contributor, but no more than three, to the same scientific achievement. 

Nominations for the thirteenth Ewald Prize should be submitted electronically using the Ewald Prize Nomination Form to the IUCr Executive Secretary at execsec@iucr.org. The closing date for nominations is 31 August 2022.

We announce, with deep sadness, that on 13 March 2022 Russian aggressors killed the experimental physicist Professor Vasyl Petrovich Kladko (65), a famous Ukrainian crystallographer specializing in high-resolution X-ray diffraction and its application in studies of low-dimensional systems. He was a victim of an attack by Russian soldiers on noncombatants while being evacuated from the besieged Vorzel/Irpin settlement near Kyiv, Ukraine. Fortunately, at the moment of the attack, his wife and grandchildren safely escaped from their house, where they (like hundreds of other Irpen citizens) were hidden for a number of days under awful conditions in dark cellars without food, water or electricity.

Vasyl Kladko was born on 12 January 1957 in the village of Ozero in the Rivne district, Ukraine. He earned his Masters Degree in Chernivtsi University (Chernivtsi, Ukraine) in 1979 and completed his PhD in 1986 and DSc in 2000, both in the V.E. Lashkaryov Institute of Semiconductor Physics, National Academy of Sciences of Ukraine. In 2007 he was awarded the title of professor. In 2015, Vasyl Kladko was elected a corresponding member of the National Academy of Sciences of Ukraine.

For a long time, Vasyl Kladko served as head of the department and as deputy director of the V.E. Lashkaryov Institute of Semiconductor Physics. He was awarded a number of prizes, in particular from the State Prize of Ukraine in the field of science and technology.

For many years, Vasyl Kladko worked on high-resolution X-ray diffraction, and made valuable contributions throughout his long career in applying these methods to analysis and diagnosis of low-dimensional systems, particularly defect structure, morphology and relaxation of thin films and multilayers. During recent years he also participated in studies of materials suitable for infrared detectors. He promptly collaborated with scientists from Poland, the Russian Federation and others – this is reflected in his publications. His work led to more than 300 papers coauthored by him as well as some monographs, in particular X-ray dynamical diffraction in multilayers by O. Yefanov, V. Kladko, V. F. Machulin and V. Molodkin (in Ukrainian; Naukova Dumka, Kyiv 2008). 

We shall all sorely miss him. With his death, Ukrainian and world science is experiencing a huge unjustified loss. Our thoughts go to his wife Galyna and his whole family.

Reply to "Equality, equity, diversity, parity and discrimination"

I feel obliged to respond to Massimo Nespolo's letter, "Equality, equity, diversity, parity and discrimination” [IUCr Newsletter (2021). 29(4)]. Nespolo wonders why, in an era of positive discrimination towards minorities, there is an "astonishing contrast with the deafening silence against other discriminations". 

He expresses some concern as to whether women "are happy to be solicited because of their gender, rather than just because of their skills". I suggest that he discuss that concern with women.

A second issue of apparent concern rests on "discrimination" against the COVID-unvaccinated. In particular, he is worried about the upcoming Congress and General Assembly of 2023, to be held in Melbourne, "where the zero-COVID policy has enforced a severe deprivation of freedom and where freedom of speech is today brutally repressed when it comes to the “vaccines”, as live video recordings continue to show."

I am not associated with organisation of the Melbourne meeting, nor do I live in Melbourne. However, I am closer to the seat of "repression" than many other readers of Nespolo's letter, writing from Sydney. In short, his claims are nonsensical. There was violence on the streets and there was repression. In both cases, propagated by an odd people's army of conspiracy theorists, mirroring similar movements elsewhere, claiming to fight for the freedom of "the people" of Melbourne... the freedom to contract and spread COVID among a population who overwhelmingly and repeatedly agreed with a directive for certain workers to either get vaccinated or stay away from worksites.

Participation in 2023 in Melbourne will surely be afforded to "bona fide scientists", even if required to be fully vaccinated on entry to Melbourne. Objection to that requirement is anyone's right. However, that view contradicts a substantial corpus of bona fide science, so I see no grounds for concern.

Stephen Hyde, School of Chemistry, The University of Sydney, NSW, Australia
23 December 2021 

 

Support for Ukraine: how scientific organizations and facilities perceive the military attack on Ukraine

The only “sin” committed by Ukraine was her wish to join the European Union and NATO, i.e. organizations offering economic and political stability and support in development to a country that had experienced the terror inflicted by the Red Army in 1918–1920, the Great Famine of 1932–1933, which took 10 million lives, and all the awfulnesses of the Second World War. The unprovoked and unjustified attack by Russia on Ukraine on 24 February 2022 started a war against civilians, patterned after the invasion of Poland in September 1939, when noncombatants were targeted and killed by the Nazi and Soviet military machines hellbent on breaking their spirit and willpower to defend their country against the invaders. The destruction of Kharkov, to name just one of many Ukrainian cities that suffered a similar fate, brings to mind a Saxon colonel Hoffmann artillery operation that led to a total destruction of Kalisz (a beautiful 2000-year-old city) and the air attack on little Wieluń (5000 victims after a single bombing). Both these Polish towns were systematically razed to the ground at the very beginning of WWI and WWII, respectively.

As I write these words, I am looking at a photograph of a destroyed apartment building (see below) in a residential district about 20 km from Kiev. It was hit by the aggressor tanks during the first days of the war, or should I say a "special military operation" (this official name suggests a peaceful action), which left one of the professors of Taras Shevchenko University (Kiev) homeless, as his flat was one of many that were hit (for the others, see the following photo). It is quite symbolic that a professor in solid-state physics is a target of a shell; he and his wife would not have survived if they had not noticed the first volley, and then had jumped straight to the underground shelter. This scientist and his younger colleagues were forced to leave their homes and they headed west, hoping to save a life. The bombing of towns and villages resulted in an unprecedented exodus of weeping women, children and older people at the scale of about 120,000 persons crossing the Ukrainian-Polish border each day (3.6 million in the month scale, counting this border, only).

This brutal and devastating war has been condemned by all peace-loving societies which are now trying to help Ukraine in many different ways. In particular, multiple key scientific institutes and organizations took note of the unprecedented attacks and decided to voice their protest. A number of such protests were distributed even before the appeal of the Ukrainian scientists for strong support (dated 4 March 2022, see https://lnu.edu.ua/en/zvernennia-naukovtsiv-ta-osvitian-ukrainy-do-mizhnarodnoi-spilnoty/) signed by the Minister of Education and Sciences of Ukraine and many tens of Rectors and Directors. For example, the International Union of Crystallography denounces the invasion and calls for a halt to hostilities and for a peaceful end to this crisis (https://www.iucr.org/news/notices/announcements/iucr-denounces-the-invasion-of-ukraine). Protests of Polish institutions can be found on their webpages, in particular that of the Polish Academy of Sciences (https://informacje.pan.pl/informacje/materialy-dla-prasy/3531-polska-akademia-nauk-solidarna-z-ukraina).

Two large scientific institutions, DESY (Hamburg) and MAX IV (Lund) operating powerful European synchrotron rings, widely distributed the information regarding the immediate cession of collaboration with scientists affiliated with the Russian Federation and its partner, Belarus; Belarus enables attacks on Kiev from sites close to its border with Ukraine. These institutions cancelled all the already allocated beamtimes with the participation of those scientists. Moreover, DESY and MAX IV strictly forbid publishing their scientific results jointly with researchers from Russian Federation or Belarus. 

The Management of the ESRF, another world-leading synchrotron facility, "wishes to express its full solidarity with all colleagues and people affected, either directly or indirectly, by the ongoing tragic events following the aggression in Ukraine by the Russian Federation." New and stronger measures that express the ESRF protest against the Ukraine war are foreseen (https://www.esrf.fr/home/news/general/content-news/general/statement-following-the-aggression-in-ukraine-by-the-russian-federation.html). CERN (the operator of the LHC, the Large Hadron Collider) has suspended the observer status of the Russian Federation and stopped all collaboration. Multiple Swiss educational and scientific institutions strongly condemn Russia's military invasion and they "will do everything in their power to support and welcome their Ukrainian colleagues" (https://www.psi.ch/en/media/our-research/solidarity-with-ukraine); as we see, neutrality does not mean indifference.

The above decisions cut off the Russian Federation from modern research facilities serving for the most advanced investigations of matter. These decisions were taken by large facilities whose activities are chiefly based on international collaboration and so could be seen as damaging for their operations. However, as we understand it, the managements felt that it was their first duty to express their strongest condemnation of the aggression by the Russian Federation of Ukraine. And they used the means that were available to them, not only just words. The present bans do not target individual scientists, but are intended to demonstrate that the civilized world does not accept organizations that support the undoubtedly unjustified cruel act of aggression. Please show me any official scientific or other organization in the Russian Federation or Belarus that has protested against this war, if you disagree. No doubt, silence can be interpreted as tacit agreement.

Wojciech Paszkowicz, Institute of Physics, Polish Academy of Sciences, Warsaw, Poland
13 March 2022 

 

We must not pretend that we do business as usual

The National Committee for Crystallography (NCC), which is the adhering body representing Poland in the IUCr, has proposed a motion to the IUCr Executive, to suspend the membership of Russia in the Union, with the motivation that the IUCr is an association of civilized members, and not of barbaric countries committing crimes on our brothers and sisters. Many learned societies and institutions throughout the world are undertaking all types of measures, to express their outrage at the barbarous acts committed by Russia in free and democratic Ukraine. A long list of official declarations can be found at the website of the International Science Council (https://council.science/current/news/statements-international-scientific-community-conflict-ukraine/), of which our Union is a member. Sadly, as of 13 March 2022, the IUCr is not listed there. These actions are not directed against our Russian colleagues, but are meant to condemn the lawless actions of Russia and to express our solidarity with Ukraine.

The vote within the NCC was overwhelmingly in favour of the petition. Two voices cautioned that such suspension may be counterproductive and may actually hurt Russian crystallographers, especially those in opposition to the official line, and – above all – arguing that science should be apolitical and should work to unite people and not to divide. But for such – quite rational – arguments, there are strong counter arguments. Even if some pain will be inflicted on our Russian colleagues, the level of harm is beyond any comparison with the suffering of the innocent Ukrainians. And then, if we condemn, and indeed denounce, the inhuman and lawless behaviour of Russia, we can do this only with the weapons we have at our disposal. When innocent people are being killed by scores and displaced by millions, we cannot look the other way and pretend that business can be carried out as usual.

Mariusz Jaskólski and Marek Wołcyrz, on behalf of the Polish National Committee for Crystallography
13 March 2022

Editor's note: the IUCr declaration is now included on the International Science Council's website.

 

Over-reactions to the Ukraine conflict

The conflict in Ukraine has raised a wave of over-reactions, now spreading faster than SARS-CoV-2 in this Orwellian world where all those who do not comply with the allowed unique opinion are rapidly becoming outcast. Three examples:

The Cardiff Philharmonic has cancelled an all-Tchaikovsky programme
Perhaps they did not realize that Tchaikovsky died well before the birth of Putin?

Russian Paralympic athletes excluded from Beijing 2022
Handicapped athletes are clearly guilty of promoting this war!

The International Cat Federation bans Russian felines from competitions
As everybody knows, cats have huge responsibilities in this war!

I now see calls for banning Russian scientists from the forthcoming international congresses. Are those who propose such a ban aware of the basic policy of non-discrimination of the International Science Council (ISC), of which the IUCr is a member, according to which "International scientific meetings, events, teaching opportunities or research collaborations arranged or sponsored by the ISC itself or its members must be free from discrimination in attendance based on political or other opinion, ethnic origin, language, religion, citizenship, sex, gender identity, sexual orientation, disability, or age"?

I urge my fellow colleagues to avoid falling into the trap of Manicheism and guarantee the participation of Russian scientists, to show our solidarity with the victims of shameful discrimination striking people – even cats! – who are just "guilty" of being born in Russia, a country that has gifted the world with a huge number of treasures in art, literature and science.

Massimo Nespolo, Institut Jean Barriol, Faculté des Sciences et Technologies, Université de Lorraine, Vandoeuvre-lès-Nancy, France

13 March 2022 

Optymistychna gypsum caves, near the village of Korolivka, Ukraine.

I never imagined that I would be writing an Editorial like this one day. The International Union of Crystallography was born in 1947 out of the ravages of the Second World War as a purely scientific union devoted to peace among scientists and the promotion and well-being of our wonderful science of crystallography and of crystallographers. For the last 75 years, the IUCr has served the worldwide community, treating all scientists as equals, irrespective of their nationality. The IUCr prides itself as a non-political society that encourages all scientists to treat each other equally. But, sadly, for the first time in its history, the IUCr has felt the need to issue an overtly political statement about the behaviour of a member country. Who would have thought it would come to this?

The Russian attack on Ukraine has come as a shock to us all. We all thought that those days were long past. When the Soviet Union fell, Russia became a much more open and modern society. Gone was that old repressive and grey country that I recall, as it began to embrace a more modern and normal life. There was a fantastic opportunity for it to become a normal member of the world democracy. But unfortunately, certain individuals were able to take advantage of the chaos of the time and capitalise on the way that many Russians have always felt threatened with being surrounded by perceived enemies. This allowed a leader straight out of the old KGB mentality to take over. What a lost opportunity for all of us!

Speaking personally, if I may, I have to emphasise that our Russian colleagues are not to blame for what has happened: they are victims of the system they have to live in. Over the years, I have visited Russia many times, the first time being for the IUCr Congress in 1966, during those cold war times. The experience of that first visit led me to my life-long support for the IUCr. I have met many Russians over the years and count lots of them as personal friends. I even had a friend during the old Soviet times who was obviously linked with the authorities: nonetheless, we used to meet regularly at IUCr Congresses and enjoyed getting together to have some drinks, tell stories and jokes, and argue about politics. Despite our different politics, we remained close friends. I recall many arguments about what was meant by freedom. He had his view, and I had mine. The last time I saw him was shortly before his death: he even came to Moscow, having taken the trouble to travel all the way from Chernobyl, where he was working on the after-effects of the reactor explosion, just to come and say hello to me when he learned that I was in Moscow.

I know that Russians are a warm and welcoming people, but unfortunately, they are held hostage by their own government. Since the invasion of Ukraine by Russian forces, I have not received any communication from my friends there, and I am not sure if it is safe to contact them. I happen to have a personal connection and sympathy with four of the nations in the area (Poland, Belarus, Moldova and Ukraine), as all of my grandparents originally came from the region. My paternal grandmother came from Poltava in Ukraine. She was Russian speaking, and she was proud to have retained her original language. So, I feel particularly upset about what has transpired recently. We do not know how it will end, but let us hope that it will be soon and that we shall be able to again welcome our Russian colleagues in the true spirit of friendship.

By the way, we in the West often refer to these countries as being Eastern European and so somehow far from us. This needs a correction. They are in fact, Central European. It may come as a surprise to many of you to learn that the very centre of Europe is actually in the city of Polotsk, in … Belarus!

In this edition of the IUCr Newsletter, we have some new obituaries. One is for Ken Holmes, well known for his work in biological crystallography. Another is for someone who has been somewhat forgotten, June Lindsey (née Broomhead): her work around 1948 on purines played a vital role in the research into the structure of DNA. Also, Hans-Beat Bürgi has written about Jack Dunitz, who passed away last year.

Istvan Hargittai has written several interesting short articles for recent editions of the IUCr Newsletter. This time, he and Magdolna Hargittai have sent us one on quasicrystals. We know of Dan Shechtman’s problems in trying to convince crystallographers that crystals of 5- and 10-fold symmetry were real. Perhaps less well appreciated is the work of Ágnes Csanády (née Bodoky), who was able to grow the world’s most beautiful quasicrystals in the laboratory.

I have added an article myself about an interesting and unusual woman called Monica Maurice, sometimes known as “The Lady of the Lamp”, whose connection with crystallography is somewhat mysterious. This goes back to a photograph taken in the early 1930s of the mineralogist and crystallographer Victor Mordechai Goldschmidt, which came into my possession when I moved from Cambridge to Oxford in 1976. If any of you can add to the story, I would be pleased to hear from you.

We also have an article describing Crystallography in France today. You can read about the vast diversity of crystallographic research currently being carried out there. In addition, Thomas Proffen tells us about machine learning, John Helliwell considers whether the protein folding problem has now been solved, and Chris Sumby and Michael James write about the recent advances in the Australian Synchrotron. And then, you can read about the use of augmented and virtual reality at the Advanced Photon Source in Argonne.

Also of interest, the Royal Society has now published a biographical memoir of Louise Johnson, who died in 2012. This is freely available to read here. 

Finally, I should like to end this Editorial with a plea. As mentioned at the start, the IUCr was created 75 years ago to serve the worldwide community of crystallographers. Ten years later, it produced the first edition of the World Directory of Crystallographers, an unprecedented handbook of contact information and details of research interests tying together our community of structural scientists ever more closely. If you are not registered in the Directory or believe your details to be out of date, I would urge you to register here or update your entry here.

 

Shortly after writing this Editorial, I received from Polish colleagues the tragic news of the death of crystallographer Professor Vasyl Kladko of the V.E. Lashkaryov Institute of Semiconductor Physics, Ukraine, during a Russian attack in Ukraine. You can read more here.

Facility Status Monitor showing “First Light” on the Micro-Computed Tomography Beamline (image courtesy of the Australian Synchrotron).

The Australian Synchrotron is classified as one of Australia’s “landmark pieces of scientific infrastructure,” serving over 7000 researchers from around the world but predominantly from Australia, New Zealand and the Asia-Pacific region. The users come from a mix of universities, medical research institutes, government and other research organisations, and industry. This year notably marks 15 years of operation and user access.

The facility has 10 original beamlines in operation, but the current BRIGHT Program¹ is investing nearly $AUD 100 million in a near doubling of the number of the beamlines. This includes the construction of eight additional beamlines covering imaging, spectroscopy, microscopy, diffraction and scattering experiments. The aim of this expansion is to meet the needs of Australasian researchers and industry well into the future and to usher in new capabilities and provide access to new experiments needed for breakthrough research.

The BRIGHT Program was initiated in 2016 following on from the commitment of the Australian Commonwealth Government to provide operational funding of the facility for 10 years through to mid-2026. Over the next couple of years, around $AUD 100 million investment was secured under the BRIGHT Program from more than 30 Australian and New Zealand research organisations to cover the construction costs of the eight new beamlines. 

Over the last few years, significant planning, extensive consultation with user groups, design, procurement and construction components of the BRIGHT beamlines have been taking place, much of it against a background of the COVID-19 pandemic. Despite these challenges, a significant milestone was achieved in late 2021 with “first light” achieved on the Micro-Computed Tomography (MCT) beamline, as shown in the headline image. 

As each beamline has been given approval, the beamline has gained a team responsible for the beamline design, build and future operations, under the stewardship of an experienced Lead Scientist, working in partnership with a Project Manager and a Lead Engineer as part of an integrated project team. These teams are responsible for the individual beamlines and work with the overall Australian Synchrotron BRIGHT Program team.

The planning, design and construction of the new beamlines does not take place in isolation. Existing and potential new users are consulted through fora such as conferences, workshops and user panels. The design of the beamlines is reviewed by beamline scientists at other synchrotron facilities, by the broader in-house team and by the facility’s Scientific Advisory Committees. Moreover, a Beamline Advisory Panel (BAP) is in place for all beamlines, headed by a local scientist of significant international repute who is an expert in the area and involves expert users and beamline scientists from other facilities. Extensive expert review and detailed modelling of the beamline design is conducted well before any construction work and equipment procurements go out to tender.

The final eight new beamlines include Micro-Computed Tomography (MCT), High Performance Macromolecular Crystallography (MX3), Advanced Diffraction and Scattering (ADS-1 and ADS-2), Biological Small Angle X-ray Scattering (BioSAXS), X-ray Fluorescence Nanoprobe (NANO) and Medium Energy X-ray Absorption Spectroscopy (MEX-1 and MEX-2) beamlines, offering a mix of new techniques and capabilities, different accessible energies, and studies of new types of samples in different environments. While the IUCr Newsletter readers will have diverse interests, the rest of this article focuses predominantly on the beamlines in the areas of X-ray absorption, scattering and diffraction.

X-ray absorption spectroscopy

Two of the new suites of beamlines are the Medium Energy X-ray Absorption Spectroscopy (MEX) beamlines (MEX-1 and MEX-2). These will provide X-ray absorption spectroscopy (XAS) capabilities to map the chemistry and element distribution within materials. While the existing wiggler-based XAS beamline at the Australian Synchrotron is designed for heavier metallic elements, the MEX beamlines can target the lighter biologically relevant elements (Si, P, S, Cl, K and Ca) and transition metals with less impact from radiation damage to the samples. MEX-1 and MEX-2 are well-suited to applications in health, agriculture, environmental monitoring, energy and geosciences as well as museum and cultural heritage studies. The MEX beamlines use a bending magnet source, with an energy range intermediate to the wiggler and undulator sources in the current XAS and Soft X-ray Spectroscopy beamlines. Whereas the bending magnet source is common to both MEX-1 and MEX-2, these beamlines will be able to operate independently and simultaneously. MEX-2 will operate with a lower-energy X-ray window (1.7–3.5 keV) with samples housed under vacuum or a helium atmosphere, and the ability to vary sample temperature from 10 to 500 K. MEX-1 will operate in the “tender” X-ray window (3.5–13.6 keV), where samples can be measured under ambient conditions or under cryostat conditions down to 10 K. MEX-1 will operate under a range of different modalities: transmission or fluorescence XAS, high-energy resolution mode using a crystal analyser spectrometer, and in a scanning microprobe mode (with 2–8 micron resolution). The vast majority of equipment for the MEX beamlines is onsite and undergoing testing. Installation of beamline systems will continue throughout 2022, with “first light” expected mid-year and the commencement of the user program in early 2023.  

Macromolecular crystallography

The High Performance Macromolecular Crystallography (MX3) beamline is an in-vacuum undulator beamline being built to complement the current MX1 (bending magnet) and MX2 (in-vacuum undulator) beamlines. Somewhat differently to other international synchrotron facilities, the crystallography beamlines at the Australian Synchrotron handle both chemical and biological (protein) macromolecular samples, with access granted based on the sample requirements and beamline capabilities rather than sample type (biological versus chemical). The plan for the MX3 beamline is to provide a very high-flux, micro-focused X-ray beam (down to 2 x 2 microns) for very small and weakly diffracting protein crystals (mainly), along with an emphasis on high-throughput protein crystallography with significant automation. There are also planned capabilities for in-tray screening and serial crystallography. Orders for all the major systems for MX3 have been placed, with the commencement of onsite installations to take place in 2022.

Scattering and diffraction

The Australian Synchrotron currently has a Small and Wide Angle X-ray Scattering (SAXS/WAXS) beamline, but will add a new solution scattering-focused Biological Small Angle X-ray Scattering (BioSAXS) beamline. This will combine a superconducting undulator with a double multilayer monochromator to produce a very high brilliance X-ray beam over a narrower energy range that will be suitable to enable millisecond dynamics studies to take place. The BioSAXS beamline will support high-throughput and highly automated solution scattering experiments from chemical and biological systems and allow complex sample environments (rheometry, stopped-flow, micro-fluidics, applied magnetic fields etc.) for studies of liquid phase systems, increasing the capacity of the existing highly used SAXS/WAXS beamline. A protein autoloader based on the CoFlow method² will be implemented in concert with size exclusion chromatography to enable high-throughput protein solution scattering while minimising radiation damage. The installation of BioSAXS systems is well advanced, with “first light” expected mid-2022 and first users in early 2023.

Finally, the Advanced Diffraction and Scattering beamlines (ADS-1 and ADS-2) will allow high-energy diffraction (up to 150 keV), pair distribution function (PDF) analysis, Laue diffraction, energy-dispersive diffraction imaging and time-resolved and extreme environment powder diffraction. These two beamlines will complement several other beamlines in the facility, being capable of undertaking single-crystal diffraction studies, especially in non-standard sample environments (supporting MX1, MX2 and MX3), and strain scanning and probing of bulk materials (complementing the Powder Diffraction and Imaging and Medical beamlines). The ADS-1 endstation will be housed in a purpose-built satellite building to support industry-relevant studies and the measurement of large, engineered components (up to 300 kg), while the ADS-2 endstation will operate within the main Synchrotron Building. The two beamlines will be able to operate concurrently with multiple sample configurations and environments using high-energy mono- and polychromatic X-rays. This will allow industrial and academic studies of mineral formation under extreme conditions; analysis of large, manufactured objects; failure studies of engineering infrastructure; and characterisation of complex multi-component systems, such as battery and fuel cell devices. Construction of the ADS-1 Building has commenced, along with the installation of the ADS radiation enclosures. Installation of the remaining insertion device and beamline systems will take place over the next 12–18 months, with “first light” expected in mid-2023 and first users in early 2024.

The BRIGHT Program has operated throughout the COVID pandemic, requiring new ways of working for the new beamline teams and interactions with external vendors, especially those located overseas (remote and virtual component testing etc.). “The COVID experience in Victoria made the challenges even more difficult than they would be in a normal beamline construction project,” commented Senior Principal Scientist Dr Michael James. “Because the numbers of support people who could come from overseas vendors were limited, our staff have had to take on extra responsibilities,” he added. 

All the proposed beamlines are in various stages of planning, procurement, construction or commissioning for user operations. The progress of this exciting new phase of the Australian Synchrotron can be followed via the near-monthly updates published on the Australian Synchrotron webpage (https://www.ansto.gov.au/our-facilities/australian-synchrotron/project-bright). 

References

1. https://www.ansto.gov.au/our-facilities/australian-synchrotron/project-bright

2. Kirby, N., Cowieson, N., Hawley, A. M., Mudie, S. T., McGillivray, D. J., Kusel, M., Samardzic-Boban, V. & Ryan, T. M. (2016). Improved radiation dose efficiency in solution SAXS using a sheath flow sample environment. Acta Cryst. D72, 1254–1266.

 

Christopher Sumby is the Asia-Pacific Regional Editor of the IUCr Newsletter, and Michael James is the Senior Principal Research Scientist at the Australian Synchrotron.