(IUCr) International Union of Crystallography

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</li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-tunisia">Bruker OpenLab Tunisia</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-algeria">Bruker OpenLab Algeria</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/panalytical-openlab-turkey">PANalytical OpenLab Turkey</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-vietnam">Bruker OpenLab Vietnam</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/agilent-openlab-hong-kong">Agilent OpenLab Hong Kong</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/panalytical-openlab-mexico">PANalytical OpenLab Mexico</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/rigaku-openlab-colombia">Rigaku OpenLab Colombia</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/grenoble-darmstadt">grenoble-darmstadt</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/agilent-openlab-turkey">Agilent OpenLab Turkey</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-indonesia">Bruker OpenLab Indonesia</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-uruguay">Bruker OpenLab Uruguay</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/rigaku-openlab-cambodia">Rigaku OpenLab Cambodia</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/panalytical-openlab-ghana">PANalytical OpenLab Ghana</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-morocco">Bruker OpenLab Morocco</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/agilent-openlab-argentina">Agilent OpenLab Argentina</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-pakistan">Bruker OpenLab Pakistan</a> </li> </ul> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/crystal-growing-competition">crystal growing competition</a> <ul> <li> <a href="https://www.iucr.org/outreach/crystal-growing-competition/submit-entry">submit entry</a> </li> </ul> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/africa">initiative in africa</a> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/laamp">LAAAMP</a> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/icsu2015">IUCr-ICSU 2015</a> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/fund">outreach and education fund</a> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/iycr">iycr2014</a> </li> </ul> </li> </ul> </nav>  </header> </div>     <div class="wrapper bgded overlay" style="background-image:url('/cgi-bin/getiucrphoto.php?ms=home&no=16;')"> <div id="homepageintro" class="hoc clear"> <article> <h2 class="heading underline center" style="display:inline-block;"> <small>Welcome to the</small><br />International Union of Crystallography</h2> <p>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. <small><a class="bannerlink" href="https://www.iucr.org/iucr">Read more »</a></small> </p> <footer class="homepage-banner"> <a class="btn" href="//journals.iucr.org">Journals</a> <a class="btn" href="//it.iucr.org">International Tables</a> <a class="btn" href="https://www.iucr.org/news/newsletter">Newsletter</a> <a class="btn" href="https://www.iucr.org/resources/cif">CIF</a> </footer> </article> </div> </div>      <div class="wrapper row3" id="minisites_buttons_wrapper"> <div id="introblocks" class="hoc clear"> <ul class="nospace clear"> <li><article><a href="https://www.iucr.org/publications"><i class="clg"><img style="width:44px;" src="https://www.iucr.org/__data/assets/image/0012/130305/iucr_journals_white.png" /></i></a> <h4 class="heading underline center"><a href="https://www.iucr.org/publications">Publications</a></h4><p>Primary research journals, reference works and monographs of the highest quality</p></article> </li> <li><article><a href="https://www.iucr.org/world"><i class="clg"><img style="width:50px;" src="https://www.iucr.org/__data/assets/image/0016/143206/icon_outreach.png" /></i></a> <h4 class="heading underline center"><a href="https://www.iucr.org/outreach">Outreach</a></h4><p>Crystallography around the world and its growth through education and capacity-building initiatives</p></article> </li> <li><article><a href="https://www.iucr.org/iucr/cong"><i class="clg"><img style="width:62px;" src="https://www.iucr.org/__data/assets/image/0006/158199/IUCr2026_Logo_RGB_cropped.png" /></i></a> <h4 class="heading underline center"><a href="https://www.iucr.org/iucr/cong">Congress</a></h4><p>The most important international conference for structural scientists</p></article> </li> <li><article><a href="https://www.iucr.org/iucr/sponsorship"><i class="clg"><img style="width:50px;" src="https://www.iucr.org/__data/assets/image/0014/143204/icon_calendar.png" /></i></a> <h4 class="heading underline center"><a href="https://www.iucr.org/iucr/sponsorship">Support</a></h4><p>Support for conferences, workshops, Visiting Professorships and more</p></article> </li> </ul> <div class="clear"></div> </div> </div>              <div class="wrapper row3" id="page_body"> <main class="hoc container clear">  <div class="motd"> <div id="content_div_143448"> <div class="motd_image"><a href="https://www.iucr.org/news/notices/announcements/exciting-news!-the-iucr-has-a-fresh-new-logo"><img src="https://www.iucr.org/__data/assets/image/0003/158592/logo_banner.gif" style="width:100%;" /></a></div> </div> </div>  <div class="clear">   <div id="_layout_34Q" class="content three_quarter first"></div> <div id="_layout_34" class="content three_quarter"></div> <div id="_layout_full" class="content"></div>   <div class="sidebar one_quarter" style="float:right;"></div> <div class="sidebar one_quarter" style="float:right;"></div> </div> </main> </div>     <div class="wrapper row3"> <main class="hoc container clear"> <div class="group"> <div class="group btmspace-30"> <div class="two_third first"> <div class="boxed btmspace-30" id="announcements"> <h4 class="heading underline font-x1 btmspace-30"><a href=https://www.iucr.org/news/notices/announcements>Announcements</a></h4> <ul class="announcelist"> <li> <div><a href="https://www.iucr.org/news/notices/announcements/guinier-prize"><img src="https://www.iucr.org/__data/assets/image/0008/159335/Professor-Hashimoto.png"></a></div> <div><a href="https://www.iucr.org/news/notices/announcements/guinier-prize">Guinier Prize</a> <p>The SAS2024 Organizing Committee and the IUCr Commission on Small-Angle Scattering are pleased to announce that the 2024 Guinier Prize is awarded to Prof. Takeji Hashimoto from Kyoto University, Japan. </p> </div> </li> <li> <div><a href="https://www.iucr.org/news/notices/announcements/laaamp-call-for-2025-fast-team-applications"><img style="width:128px;height:85px;" src="https://www.iucr.org/__data/assets/image/0006/158748/LAAAMP-thumbnail.png"></a></div> <div><a href="https://www.iucr.org/news/notices/announcements/laaamp-call-for-2025-fast-team-applications">LAAAMP call for 2025 FAST Team applications</a> <p>A call for applications for Faculty-Student (FAST) Teams to spend two months during 2025 at participating advanced light sources is now open. Deadline: 31 October 2024. 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See <a href="https://www.iucr.org/news/notices/announcements/iucr-and-researchgate-announce-new-journal-home-partnership-for-complete-journals-portfolio">here</a> for more information. </p> </div> </li> <li> <div><a href="https://www.iucr.org/news/notices/announcements/aminoff-laureate-2025"><img src="https://www.iucr.org/__data/assets/image/0007/159334/Simon-Billinge.png"></a></div> <div><a href="https://www.iucr.org/news/notices/announcements/aminoff-laureate-2025">Aminoff Laureate 2025</a> <p>Congratulations to Simon Billinge, Section Editor of Acta Crystallographica Section A, for being named the 2025 Aminoff Laureate by The Royal Swedish Academy of Sciences! </p> </div> </li> </ul> </div> </div> <div class="one_third"> <div id="join"> <article> <div style="background-color:white;padding:10px;"> <a href="https://journals.iucr.org"><img style="width:100%;" src=https://www.iucr.org/__data/assets/image/0008/143189/varieties/600.gif /></a> </div> <h3 class="heading font-x1 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2026</small></p> <hr style="background-color:white;" /> <h6>Regional Associate meetings</h6> </div>  <div class="regional-meetings-container" style="display: grid; grid-template-columns: repeat(2, 1fr); gap: 20px; max-width: 600px; margin: 0 auto;"> <div class="one_half" style="display: flex; flex-direction: column; align-items: center;"> <a href="http://www.amercrystalassn.org" target="_blank"> <img style="width:80px; height:33px;" alt="[ACA]" src="https://www.iucr.org/__data/assets/image/0017/154214/ACA_Logo_WithoutACA.png" /> </a> <br /> <small><a href="https://www.amercrystalassn.org/future-meetings" target="_blank">ACA2025</a></small><br /> <small>Lombard, IL, USA<br />18-23 July 2025</small> </div> <div class="one_half" style="display: flex; flex-direction: column; align-items: center;"> <a href="http://asca.iucr.org/" target="_blank"> <img style="width:71px; height:65px;" alt="[AsCA logo]" src="https://www.iucr.org/__data/assets/image/0004/3955/asca.jpg" /> </a> <br /> <small><a 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<h2 class="heading underline btmspace-50">Stories from the Newsletter</h2><style type="text/css"> /* Override spacing for displayed items */ #featured .meta li:nth-child(2) { margin-bottom: 0px; } #featured article { margin-bottom: 40px; } </style> <script type="text/javascript" language="javascript"> // javascript to handle each click of the Read More button relating to an article // this is an agnostic function which requires the btnName articleId and posId to be // passed in. the btnName is the name of the button just clicked, the articleId relates // to the fulltext_n for the article and the posId relates to the id of the overriding // article tag - this provides a location to jump to. function pop_article_to_display(btnName, articleID, posId) { // capture the value of the button just clicked var more_or_less = document.getElementById(btnName).text; // if value of the button just clicked is not Read More set the display // article div to empty if (articleID == '' && more_or_less == 'Read More »') { document.getElementById('latest_article_content').innerHTML = ''; } else { // populate the display article div document.getElementById('latest_article_content').innerHTML = document.getElementById(articleID).innerHTML; // make sure all other Read More buttons say Read More var x = document.getElementsByName("art_btn"); var i; for (i = 0; i < x.length; i++) { if (x[i].id != posId) { x[i].text = 'Read More »'; } } // set the value of the current button to Read Less document.getElementById(btnName).text = 'Read Less «'; // jump to the article location.href = "#"+"latest_article_content"; } // the button just clicked is Read Less. Set the display article div to empty // set the buttons value to Read More and reposition the display to the correct // location if (more_or_less == 'Read Less «') { document.getElementById('latest_article_content').innerHTML = ''; document.getElementById(btnName).text = 'Read More »'; location.href = "#"+posId; } } </script> <div id="asset_listing"> <article class="one_quarter first" id="art_1" name="article"> <h5 class="latest_article">Editorial</h5> <div style="height:190px;overflow:hidden;"> <img src="https://www.iucr.org/__data/assets/image/0005/159332/thalidomide.gif" style="width:100%;max-width:240px;" /> </div> <div> <ul class="meta cat-1">  <li><h4 class="heading font-x1">Editorial</h4></li> <li><footer><a class="btn small" id="read_more_btn1" name="art_btn" onclick="pop_article_to_display('read_more_btn1', 'fulltext_1', 'art_1');">Read More »</a></footer></li> </ul> </div> </article> <div id="fulltext_1" style="display:none;"> <h1>Editorial</h1> <div id="byline"><span class="author_first">Mike Glazer</span><span class="author_others"></span><span class="author_last"></span></div> <div id="main_image"> <img src="https://www.iucr.org/__data/assets/image/0005/159332/thalidomide.gif" width="1200" height="800" alt="[thalidomide]" title="thalidomide" /><br /> <span class="main_caption">The molecular structure of thalidomide.</span> </div> <div id="content_div_159330"> <p>This summer, I had the pleasure of attending the European Crystallographic Meeting held in the beautiful city of Padova. As always, an excellent opportunity to meet old friends and to make some new ones. I always enjoy visiting Italy, and we took this opportunity to do some touring after the meeting: Bologna, Verona, and Venice. After all that sunshine and heat (and not to forget the food!), it came as a severe letdown to return to a wet and grey Britain.</p> <p>The meeting was very well attended, and many interesting talks were given. Here, in this latest issue of the <em>IUCr Newsletter</em>, we have a report on the meeting, see <a href="https://www.iucr.org/news/newsletter/volume-32/number-3/european-crystallographic-meeting-34">https://www.iucr.org/news/newsletter/volume-32/number-3/european-crystallographic-meeting-34</a>. One fun thing was the Science Slam, sponsored by Stoe & Cie, in which a number of contestants presented topics in a novel and entertaining way to a non-expert audience. The audience then judged these in terms of how loud the applause was. The winner was the indomitable Bill Clegg, who chose to sing his contribution to the tune of Mozart’s Horn Concerto number 4 (K495), 3rd movement, but in the style of Flanders and Swan (<a href="https://en.wikipedia.org/wiki/Flanders_and_Swann" target="_blank">https://en.wikipedia.org/wiki/Flanders_and_Swann</a>). I could not resist asking Bill to let me have a copy for the <em>IUCr Newsletter</em>, and so, for your enjoyment, here it is: <a href="https://www.iucr.org/news/newsletter/volume-32/number-3/a-crystallographers-concerto">https://www.iucr.org/news/newsletter/volume-32/number-3/a-crystallographers-concerto</a>. Do have a go at singing along with the script. The music can be found at <a href="https://www.youtube.com/watch?v=VHbLV7G4vno" target="_blank">https://www.youtube.com/watch?v=VHbLV7G4vno</a>. Who says crystallographers are not fun people?<br /></p> <p>Chirality, sometimes called “handedness,” is a special type of symmetry that can be found in many surprising places. Think of the direction in which, say, a screw turns: left or right? It can also be confusing: witness the number of times one sees pictures of the DNA molecule in the media where the sense of hand is incorrect, <em>i.e.</em> left-handed helices rather than right-handed. Another interesting fact is that there has historically been much confusion about what is meant by the terms left-handed or right-handed in the science of optical rotation. This is where polarised light has its polarization rotated through an angle when passing through certain media (liquid or solid) (see image below). This phenomenon was first reported by François Arago in 1811 and since then has been studied extensively. Louis Pasteur, in 1848, famously showed that the sense of rotation in certain tartrate crystals was correlated with their external morphology or shape, thus linking optical rotation to the chirality of the molecules within. Since optical rotation was known in fluids of biological origin, it was a small jump to understand that chirality was a major feature of living organisms! However, difficulties arose regarding whether one should consider the sense of rotation for light viewed from the source of the light, as originally used by physicists, or from the point of view of the observer, as used by chemists. The result was that one could often not be certain when reading scientific manuscripts on optical rotation as to which frame of reference the author was using. Very confusing. This was not resolved until relatively recently when the chemists’ convention was universally adopted. You can read much more about this fascinating type of symmetry (including a significant case involving thalidomide, whose model structure is displayed above) in this article by Istvan and Magdolna Hargittai: <a href="https://www.iucr.org/news/newsletter/volume-32/number-3/eternal-chirality">https://www.iucr.org/news/newsletter/volume-32/number-3/eternal-chirality</a>.</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0006/159333/optrot111.gif" alt="[optrot111]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Optical rotation through a medium.</small> </div> <p>You will undoubtedly have seen that the Nobel Prize in Chemistry this year has been awarded to David Baker, Demis Hassabis and John Jumper for their astonishing work on the use of AI. John Helliwell talks about the importance of their work in determining protein structures here: <a href="https://www.iucr.org/news/newsletter/volume-32/number-3/protein-design-and-folding-prediction-endorsed-by-the-nobel-prize-for-chemistry-2024">https://www.iucr.org/news/newsletter/volume-32/number-3/protein-design-and-folding-prediction-endorsed-by-the-nobel-prize-for-chemistry-2024</a>.</p> <p>The success of this international <em>Newsletter</em> is such that the IUCr has decided that it should be published six times from next year instead of four. This will, of course, mean extra work for the staff at Chester, especially for Kezia Bowman, who only recently joined the IUCr.</p> <p>Finally, it gives me great pleasure to note that, for once, we have no obituaries this time!</p> </div> <a class="btn small" id="read_more_btn1" onclick="pop_article_to_display('read_more_btn1', 'fulltext_1', 'art_1');">Read Less «</a> </div><article class="one_quarter" id="art_2" name="article"> <h5 class="latest_article">Meeting report (IUCr supported)</h5> <div style="height:190px;overflow:hidden;"> <img src="https://www.iucr.org/__data/assets/image/0020/159320/ExCommthumbnail.jpg" style="width:100%;max-width:240px;" /> </div> <div> <ul class="meta cat-2">  <li><h4 class="heading font-x1">European Crystallographic Meeting 34</h4></li> <li><footer><a class="btn small" id="read_more_btn2" name="art_btn" onclick="pop_article_to_display('read_more_btn2', 'fulltext_2', 'art_2');">Read More »</a></footer></li> </ul> </div> </article> <div id="fulltext_2" style="display:none;"> <h1>European Crystallographic Meeting 34</h1> <div id="byline"><span class="author_first">Jan Dohnalek, ECA</span><span class="author_others"></span><span class="author_last"></span></div> <div id="main_image"> <img src="https://www.iucr.org/__data/assets/image/0020/159320/ExCommthumbnail.jpg" width="1200" height="800" alt="[ExCommthumbnail]" title="ExCommthumbnail" /><br /> <span class="main_caption">Some past and new members of the Executive Committee of ECA. From left to right: Marijana Ðaković, Delia Haynes, Andrew Maloney, Arie van der Lee, Andrea Ienco, Consiglia Tedesco, Klaudia Hradil, Chiara Massera, Jan Dohnálek, on screen: Antonia Neels, Maria José Sanchez Barrena.</span> </div> <div id="content_div_159318"> <p>During the last week of August (26-30th August 2024) the crystallographic community met in the medieval city of Padova, Italy, to discuss the latest developments and results in the field of crystallography (<a href="https://www.ecm34.org/" target="_blank">https://www.ecm34.org/</a>). The Congress welcomed more than 800 participants who contributed in 43 microsymposia spanning from quantum crystallography over applications in material and biological sciences to teaching and crystallography in art, accompanied by about 700 posters. The plenary lectures were given by Kristina Djinovic on the molecular architecture of muscles and by Jonathan Wright providing insights into imaging single crystals in powder samples. The most significant developments in the key directions of instrumentation, computational tools and application of crystallographic approaches in various branches of research were presented in 16 keynote lectures. The social program offered amongst others the Science Slam, a great concert of classical music in Palazzo Liviano, a public lecture <em>Einstein and Me</em> by Gabriella Greison, a students’ mixer, and an unusual experience in the form of a conference dinner in one of the historical city squares. This Congress was complemented by seven satellite events, including the European Young Crystallographers Satellite Meeting or the special event Crystallography in School promoting teaching of crystallography with school science teachers. The organizing committee chaired by Gilberto Artioli and Giuseppe Zanotti with the help from the chairs and co-chairs of the individual microsymposia managed to prepare a great event with exciting topics, excellent speakers, and plenty of space for social and scientific interactions. <a href="https://www.iucr.org/news/newsletter/volume-32/number-3/a-crystallographers-concerto">The crystallographic song</a> <em>A musical account of a rather unfortunate trainee crystallographer</em> by Bill Clegg was performed with the music of Wolfgang Amadeus Mozart in the Science Slam and also during the closing ceremony to great success. It was a treat to all the crystallographers - allowing them to enjoy not just science but also good music and fun.</p> <p>Five crystallographic prizes were awarded during the Meeting. Firstly, the Max Perutz Prize to Professor Mariusz Jaskólski, Adam Mickiewicz University in Poznań, accompanied with his lecture <em>A path paved with crystals</em>; the Erwin Felix Lewy Bertaut Prize to Daniel Mazzone, Paul Scherrer Institute, Villigen; and the Alajos Kálmán Prize to Piero Macchi, Politecnico di Milano. Then, two newly established prizes were awarded for the first time: the Lodovico Riva di Sanseverino Prize in recognition of notable contributions to the dissemination of crystallography in the field of education at all levels to Claire Murray, a Freelance Scientific Researcher in Germany, and the George M. Sheldrick Prize to a non-tenured researcher for outstanding scientific contributions in the field of structural sciences to Marta Morana, University of Florence. Find more information about the European Crystallographic Association (ECA) prizes here: <a href="https://ecanews.org/prizes/" target="_blank">https://ecanews.org/prizes/</a>.</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0004/159322/lecture.jpg" alt="[lecture]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>The Max Perutz Prize awardee Professor Mariusz Jaskólski during his lecture: <em>A path paved with crystals.</em></small> </div> <p>Eleven poster prizes, supported by companies, IUCr Journals, the CCDC and others, appreciated the best poster presenters, in specific fields of research, instrumentation development or at the start of their career.</p> <p>The previous Executive Committee of the ECA finished its term and a new Committee was elected by the ECA Council. Achievements of the outgoing Executive Committee were appreciated by the Council and some Committee members have been re-elected into their new roles. Dr Arie van der Lee (Université de Montpellier) has become the new President of the ECA. The ECA Council has approved the organization of the European Crystallographic School 11 in Stockholm, 21st-27th June 2026, and of ECM37 in Athens, August 2028.<br /></p> </div> <a class="btn small" id="read_more_btn2" onclick="pop_article_to_display('read_more_btn2', 'fulltext_2', 'art_2');">Read Less «</a> </div><article class="one_quarter" id="art_3" name="article"> <h5 class="latest_article">Letter from the President</h5> <div style="height:190px;overflow:hidden;"> <img src="https://www.iucr.org/__data/assets/image/0020/159311/thumbnail.jpg" style="width:100%;max-width:240px;" /> </div> <div> <ul class="meta cat-3">  <li><h4 class="heading font-x1">President's Letter – Fall 2024</h4></li> <li><footer><a class="btn small" id="read_more_btn3" name="art_btn" onclick="pop_article_to_display('read_more_btn3', 'fulltext_3', 'art_3');">Read More »</a></footer></li> </ul> </div> </article> <div id="fulltext_3" style="display:none;"> <h1>President's Letter – Fall 2024</h1> <div id="byline"><span class="author_first">Santiago García-Granda</span><span class="author_others"></span><span class="author_last"></span></div> <div id="main_image"> <img src="https://www.iucr.org/__data/assets/image/0020/159311/thumbnail.jpg" width="1200" height="800" alt="[thumbnail]" title="thumbnail" /><br /> <span class="main_caption">Group photo from The International School on Fundamental Crystallography, which took place before the LACA VI meeting. Photo given by Massimo Nespolo.</span> </div> <div id="content_div_159309"> <p>The summer and early autumn of 2024, like every year between congresses, has been a period of implementation of the changes and transformations resulting from the decisions that were taken at our last General Assembly, a period in which the continuation of the scientific debate is transferred to the Regional Associations.</p> <p>The IUCr Executive Committee, the Finance Committee and our Commissions and Committees have been working in their respective areas with a specific focus on our next global meeting in Calgary, Canada in 2026.</p> <p>The administrative heart of our Union, in Chester, is behind all of this activity, keeping the activity of the Union orderly in the service of global structural science. This involves maintaining the momentum of our editorial force, which is so important for the maintenance of scientific programs, support for young researchers and the promotion and dissemination of structural science through our ‘Open Labs’, and for the establishment of new infrastructure in the most disadvantaged regions. Among these are the initiatives in the LAAAMP environment for building new light sources and the Laboratories for Structural Science in Benin and Jamaica. Vice-President Graciela Diaz is the IUCr representative on the LAAAMP Executive Committee.</p> <p>Following the implementation of more frequent Executive Committee meetings, taking advantage of the ability to meet online, with bimonthly face-to-face meetings, the Finance Committee has adopted the same model, while incorporating two advisors with profiles that complement those of its statutory members. Ilia Guzei and Ed Mitchell, who were already advising the Finance Committee on its decisions, have now been incorporated as advisors.</p> <p>The Finance Committee is doing a good job in containing expenses consistent with fulfilling our mission and obtaining the maximum return on our investments.</p> <p>Given the importance of the various dissemination projects throughout the world and in order to provide a channel for response to requests for support, the Executive Committee has created an Advisory Committee to evaluate, in an agile and fair manner, the various requests for support; this committee is chaired by the Past-President.</p> <p>I have had the opportunity to attend and participate in various meetings and congresses of the Regional Associations. Last July in Denver, after the meeting of the Executive Committee and the Finance Committee, where we had the opportunity to discuss the preparations for the 27th General Assembly and Congress in Calgary, we were also able to exchange projects with the Council of the American Crystallographic Association during its 74th meeting.</p> <p>Later, at the end of August, the meeting of the European Crystallographic Association (ECM34) took place in Padova in combination with the meeting of the European Powder Diffraction Conference (EPDIC18), a very fortunate combination that had not occurred since 2010 at the Darmstadt congress.</p> <p>At the end of September, I had the opportunity to represent the IUCr at the meeting of the Latin American Crystallographic Association (LACA) in Montevideo.</p> <p>All of these meetings of our Regional Associations have been extraordinarily satisfactory, not only in the high quality and variety of the research that was presented, but especially in the high proportion of young researchers, the initiatives to increase the influence of women scientists and the growing connection of structural science with society and sustainability.</p> <p>Unfortunately, this year I shall miss the Asian Crystallographic Association (ASCA) meeting, which takes place at the beginning of December in Kuala Lumpur, Malaysia, but I will be at the African Crystallographic Association meeting in Algeria in April 2025 and will be present at the 2025 ASCA meeting.</p> <p>As a consequence of the generational changes in our Chester office, Louise Jones has been promoted to the new position of Head of Publishing Operations, and we have recruited a new person to fill the position of Head of Publishing Strategy. Kezia Bowman is now responsible for the publication of this <em>Newsletter</em>, in addition to her other duties.</p> <p>An important step in the incorporation of new blood into the IUCr has been the first meeting of a group of young researchers in structural science, this meeting was attended by young scientists proposed by the five Regional Associations, together with our CEO Alex Stanley, Louise Jones, Manfred Weiss and myself. This inaugural meeting was highly satisfactory and inspiring for the future of the IUCr. A calendar of actions was designed for the full operation of this group and for its gradual incorporation into the various bodies and commissions of the IUCr before its formal approval at the 27th General Assembly. This movement and its success will be fundamental for the future of the International Union of Crystallography and the maintenance of our leadership in structural science.</p> <p>The International Science Council (ISC) Elections Committee presented a shortlist of candidates for renewal of the ISC Governing Board. The list of candidates promoted by the IUCr, together with the rest of the Unions making up the ISC, had relative success, with some candidates from the Unions’ list being included in the final shortlist. Nevertheless, our candidate Hanna Dabkowska was excluded, and the presidency and some other positions were reduced to only a single candidate. This lack of capacity to elect the general assembly results in an obvious democratic deficit and a consequent deterioration in the public image and in the legitimacy of representation, and to a deficit in the confidence of the associates, in particular of the Scientific Unions.</p> <p>The Nobel Prize in Chemistry 2024 was awarded to the researchers David Baker, for his work on computational protein design, and Demis Hassabis and John M. Jumper, for their work on the <em>AlphaFold</em> tools for protein structure prediction using artificial intelligence. This award is also a great encouragement to the many of you who work in this field, and particularly the members of the Biological Macromolecules Commission.</p> <p>The International Programme Committee (IPC) for the Calgary congress is now being formed, and it is very important that the Commissions are able to nominate the most scientifically appropriate persons, so that the IPC is a true reflection of the diversity that characterizes our International Union, in particular in gender, geography and age.</p> <p>At the beginning of next year the IUCr award call for nominations (the Ewald, Bragg and Struchkov Prizes) will be announced. The committees are being decided and the rules are being revised, and for the maximum success of the prizes it is important that the community is prepared to nominate the most outstanding researchers, particularly in areas and sectors that have not been recognized by past awards.</p> <p>As usual, I end this letter with profound gratitude to all those who form and make our organisation work, the Regional Associates, the IUCr Commissions and Committees, Editors, Co-editors, referees and authors of our journals, our Chester staff and all individual crystallographers, women and men.</p> <p>Thanks to <em>IUCr Newsletter</em> Editor Mike Glazer and his team, welcome to Kezia, and thanks to all contributors for making possible, as in every quarter, a new quarterly issue that continues to be the reference communication for our community.</p> <p>Many thanks to all for contributing to maintaining the momentum of the IUCr, wherever they are in the world.</p> <p>Enjoy practicing structural science!</p> </div> <a class="btn small" id="read_more_btn3" onclick="pop_article_to_display('read_more_btn3', 'fulltext_3', 'art_3');">Read Less «</a> </div><article class="one_quarter" id="art_4" name="article"> <h5 class="latest_article">History of crystallography</h5> <div style="height:190px;overflow:hidden;"> <img src="https://www.iucr.org/__data/assets/image/0008/159281/thumbnail.jpg" style="width:100%;max-width:240px;" /> </div> <div> <ul class="meta cat-4">  <li><h4 class="heading font-x1">Eternal chirality</h4></li> <li><footer><a class="btn small" id="read_more_btn4" name="art_btn" onclick="pop_article_to_display('read_more_btn4', 'fulltext_4', 'art_4');">Read More »</a></footer></li> </ul> </div> </article> <div id="fulltext_4" style="display:none;"> <h1>Eternal chirality</h1> <div id="byline"><span class="author_first">Istvan Hargittai</span><span class="author_others"></span><span class="author_last">Magdolna Hargittai</span></div> <div id="main_image"> <img src="https://www.iucr.org/__data/assets/image/0008/159281/thumbnail.jpg" width="1200" height="800" alt="[thumbnail]" title="thumbnail" /><br /> <span class="main_caption"></span> </div> <div id="content_div_159279"> <p>Chirality as a phenomenon in nature has always been present. As a concept in science, it has been around for some time. It began as a curiosity, then became a fundamental component in scientific research, and today, it is a crucial consideration in medicine. It is important in crystallography, though not always recognized explicitly; for example, it does not appear in the Subject Index of the excellent <em>Historical Atlas of Crystallography</em> [1].</p> <p>The main thrust of our research careers has been determining and modeling molecular structures. We were not concerned with chirality when using gaseous electron diffraction to determine internuclear distances because the same set of internuclear distances characterizes both chiral versions. However, chirality has fascinated us due to our broader interest in symmetry [2−4]. This essay surveys a set of selected examples of chirality.</p> <p>Many objects, both animate and inanimate, have no symmetry plane but occur in pairs that are related by a symmetry plane. They are each other's mirror images but cannot be superimposed. This is called chirality or handedness from the Greek word for hand, <em>cheir</em> (χέρι). Below, we present examples of a homochiral pair, a heterochiral pair of hands and a heterochiral pair of feet — the concept could just as well be called 'podality' (from <em>pódi</em> — πόδι). The phenomenon belongs to the more general concept of dissymmetry, which signifies the absence of certain symmetry; in the case of chirality, it is the absence of a symmetry plane.</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0009/159282/firstimage.jpg" alt="[firstimage]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>From left to right: homochiral pair of hands: Auguste Rodin, <em>The Cathedral</em>, Rodin Museum, Paris; heterochiral pair of hands: tombstone in the Jewish cemetery, Prague; legs: detail of the sculpture <em>Wave</em>, by Kay Worden, Newport, Rhode Island. Photographs by the Hargittais.</small> </div> <p>Not only material objects can have handedness: there is a beautiful example in Johann Sebastian Bach's (1685−1750) <em>The Art of the Fugue</em>.</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0010/159283/secondimage.jpg" alt="[secondimage]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Chiral pair: J. S. Bach, <em>Die Kunst der Fuge</em>, detail.</small> </div> <p>The German philosopher Immanuel Kant (1724−1804) wrote about the puzzle of the isometric left and right hands that cannot be made to coincide in space. He called the non-superposable mirror images "incongruente Gegenstücke" (incongruent counterparts) [5].</p> <div style="width:65%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0011/159284/thirdimage.jpg" alt="[thirdimage]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Immanuel Kant: stipple engraving by J. Chapman, 1812 (Wellcome Collection).</small> </div> <p>In 1811, D. François J. Arago (1786−1853) described the optical activity of quartz crystals. Some rotated the plane of polarized light in one direction, while other quartz crystals rotated it to the same extent but in the opposite direction. [6]. This discovery was one of Arago's many discoveries in several areas of science. For one of them, on the magnetic properties of substances not containing iron, he received the most prestigious Copley Medal of the Royal Society (London) in 1825. </p> <p>In 1812, Jean Baptiste Biot (1774−1862) discovered the optical activity of quartz crystals [7] and observed that some solids, even when dissolved in water, showed the same effect. Biot's genius manifested in his conclusion that the effect is a molecular property. It was then left to Louis Pasteur (1822−1895), decades later, to understand the correlation of dissymmetric crystals and the optical activity in solution. Chirality and optical activity have been intimately related, and laevo-active (L) and dextro-active (D) chiral substances have been distinguished. Optical activity does appear among the entries in the Subject Index of the <em>Historical Atlas of Crystallography</em> [1]. Indeed, it is a more general concept than chirality. If a molecule or a crystal is chiral, it is necessarily optically active, whereas the converse is not true. There are symmetry classes of crystals that are non-enantiomorphous yet may exhibit optical activity.</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0003/159285/fourthimage.jpg" alt="[fourthimage]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>D. François J. Arago and Jean Baptiste Biot: lithographs (Wellcome Collection).</small> </div> <p>What Pasteur did in this connection in 1848 may be called the reverse experiment. He crystallized sodium ammonium tartrate from a solution he prepared from the optically inactive salt. He obtained crystals of two kinds, which were each other's mirror images. One of the two was identical with the crystals of the naturally occurring optically active tartrate — a product of the fermentation of wine. But the other, its mirror image, had never been seen before. Pasteur separated the two forms by hand. Tartrate was a lucky choice because manual separation is rarely possible. In his next experiment, Pasteur dissolved the two kinds of crystals separately in water, and the two solutions showed optical activity of the same magnitude but opposite in direction. The old Biot presented Pasteur's findings of crystal and molecular dissymmetry (today, we prefer the term chirality) to the French Academy of Sciences. Biot realized the magnitude of Pasteur's discovery, so he had Pasteur first demonstrate it to him in the laboratory before reporting about it to the Academy. When Biot could see the experiment with his own eyes, in Pasteur's words [8] he became: "...very visibly affected, the illustrious old man took me by the arm and said, 'My dear child, I have loved science so much throughout my life that this makes my heart throb.'"</p><img src="https://www.iucr.org/__data/assets/image/0004/159286/fifthimage.jpg" alt="[fifthimage]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Louis Pasteur's bust in front of the central building of the Institut Pasteur, Paris, and his models as exhibited there. Photographs by the Hargittais.</small> <p>Pasteur's discovery had broad implications. J. Desmond Bernal (1901−1971) pointed out that it arose at a meeting place of three great distinct disciplines: crystallography, physics, and chemistry. In his treatise <em>Molecular Asymmetry</em> [9], Bernal charted the developments that could be related to Pasteur's discovery. Here and already once above, the term 'molecular asymmetry' figures, whereas the term 'molecular dissymmetry' often occurs in describing chirality. It is a little confusing, so we better define them: asymmetry means the complete absence of symmetry and dissymmetry means the absence of certain symmetry. Accordingly, in this case, indeed, dissymmetry and asymmetry could be used interchangeably. When Bernal discusses the significance of Pasteur's discovery, he reaches back to other classics of science, to R. J. Haüy, J. F. W. Herschel, J. J. Berzelius, and Auguste Bravais. He shows how they contributed to the development of the concept and to the development of X-ray crystallography in the early 1910s.</p> <p>Lord Kelvin (1824−1907) wrote [10]: "I call any geometrical figure, or group of points, chiral, and say that it has chirality if its image in a plane mirror, ideally realized, cannot be brought to coincidence with itself."</p> <div style="width:65%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0005/159287/sixthimage.jpg" alt="[sixthimage]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>William Thomson, Lord Kelvin: photograph by Harry Herman Solomon (Wellcome Collection).</small> </div> <p>Pierre Curie (1859−1906) formulated the most general and fundamental concept related to symmetry that involves dissymmetry, including chirality: "c'est la dissymétrie qui crée le phénomène" (dissymmetry creates the phenomenon) [11]. A phenomenon is expected to exist and can be observed only if certain elements of symmetry are absent from the system. A forerunner of this concept was put forward in 1833 by Franz E. Neumann (1798−1859) in his studies of the physical properties of crystals: "The physical properties of crystals always conform to the symmetry of the crystal" [12].</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0006/159288/seventhimage.jpg" alt="[seventhimage]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Statue of Marie and Pierre Curie in the Marie Curie Garden, Paris 5 — Latin Quarter, photograph by the Hargittais; and <em>Chiral Pierre Curie</em> by and courtesy of the graphic artist Istvan Orosz [3].</small> </div> <p>The emergence of stereochemistry could be a direct consequence of Pasteur's discovery. Its birth was in 1874, which is 150 years ago [14, 15]. The basic concepts were proposed by J. H. van 't Hoff (1852−1911) and J. A. Le Bel (1847−1930). Van 't Hoff published a booklet, <em>La Chimie dans l'Espace</em> (<em>Chemistry in Space</em>). Viktor Meyer (1848−1897) first used the term stereochemistry in 1890. The idea of extending the description of materials structures into the third dimension reaches back at least to Johannes Kepler in the early 18th century [16] and John Dalton in the early 19th century [17] in their discussions of the stacking of the building elements in water and ice. Still, even as late as 1956, the distinguished crystallographer Albert F. Wells (1912−1994) felt the need to stress that the description of "...the three-dimensional arrangements of atoms in crystals was an integral part of structural chemistry" [18].</p> <p>The possibility that chirality leads to two different versions of the molecules of the same substance causes a well-defined isomerism in molecular structures. This is shown in the scheme below summarizing molecular isomerism. According to Vladimir Prelog (1906−1998), Hans Erni's <em>ex libris</em>, shown below, contains all three basic paraphernalia necessary for dealing with chirality. They are human intelligence, a pair of left and right hands, and two enantiomorphous tetrahedra [19]. Prelog was a co-recipient (with John W. Cornforth) of the 1975 Chemistry Nobel Prize "...for his research into the stereochemistry of organic molecules and reactions."</p> <div style="width:75%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0007/159289/eighthimage.jpg" alt="[eighthimage]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Hans Erni's <em>ex libris</em> bookplate for Vladimir (Vlado) Prelog with a dedication to one of the present authors (courtesy of the late Vladimir Prelog). A peculiar feature of this drawing is that the two hands appear inverted due to the two arms being crossed [13]. Erni made other versions of this drawing in which the two hands appear non-inverted.</small> </div><br /> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0008/159290/ninethimage.jpg" alt="[ninethimage]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Hierarchy of molecular isomerism ([2], p. 100).</small> </div> <p>Returning to the multitudes of consequences of Pasteur's discovery, it brought about the realization that biologically important substances occur in one of the two possible versions in living organisms. The Nobel laureate biologist George Wald (1906−1997) noted: "No other chemical characteristic is as distinct of living organisms as is optical activity" [20]. The great question is: how did it start, and how was one version of the two possibilities chosen? Already, Pasteur contemplated this, and Vladimir Prelog called this a question of molecular theology in his Nobel lecture titled <em>Chirality in Chemistry</em> [21]. Prelog gave his own definition to chirality: "An object is chiral if it cannot be brought into congruence with its mirror image by translation and rotation. Such objects are devoid of symmetry elements which include reflection: mirror planes, inversion centers or improper rotational axes."</p> <p>The philosopher and theoretical physicist Lancelot L. Whyte (1896−1972) extended the definition of chirality: "Three-dimensional forms (point arrangements, structures, displacements, and other processes) which possess non-superposable mirror images are called 'chiral'" [22]. This extension made it convenient to describe chiral point groups, such as chiral molecules, and space groups, such as left-handed and right-handed helices. One of us (IH) discussed the possible origin of handedness in biological macromolecules in 1998 with Nobel laureate Ilya Prigogine (1917−2003), who said [23]: "Some people had proposed that the preference of left-handed amino acids may be related to electroweak interactions which stabilize very slightly the left-handed amino acids. Indeed, bifurcations are very sensitive to very small differences of energy. If the transition goes very slowly over years, then even such small differences in energy will introduce a slight effect in favor of one of the two amino acids." The polymath science historian Stephen F. Mason (1923−2007) did a great deal of pioneering studies on biomolecular homochirality and on the recognition of the electroweak origin of biomolecular handedness (see <em>e.g.</em> in [24]). The handedness of the biologically important helices has a vast literature.</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0009/159291/tenthimage.jpg" alt="[tenthimage]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Left-handed and right-handed helices at the Monastery in Zagorsk (left), and in a church in Paris (right). Photographs by the Hargittais.</small> </div> <p>At the birth of stereochemistry, it was impossible to tell when there was a molecule that could exist in two mirror image forms which isomer was which, and there was no way to establish the absolute configuration. The organic chemist Emil Fischer (1852−1919) took the bold step in 1894 of arbitrarily assigning an absolute configuration to sugars [25]. There was a 50% probability that he might be right. Luckily, he was, which could be established only in the early 1950s when the crystallographer Johannes M. Bijvoet (1892−1980) and his team determined experimentally the sense of molecules [26]. Their technique was revolutionary but tedious, because for each new molecule the chemical relationship with the initial one had to be established for which they had determined the absolute configuration. Prelog succeeded in simplifying the procedure a great deal.</p> <p>In conclusion, we mention two remarkable stories in connection with molecular handedness.</p> <p>In Dorothy L. Sayers' (1893‒1957) detective story, <em>The Documents in the Case</em>, an expert identifier of wild mushrooms dies of poisoning. The question arose: was this death a consequence of accidental poisoning or even suicide, or was it foul play, <em>i.e.</em> intentional poisoning and murder? The analysis of the toxin in the victim's body showed the presence of only one of the two possible versions of the poisonous molecule, pointing to a man-made product, hence, murder. Sayers had a co-author for this book, Robert Eustace (pen name of Eustace Robert Barton, 1869‒1943). He was a physician and himself a prolific author whose plots often included references to scientific innovation. He probably provided the scientific basis for Sayers' detective story; everything presented in the story was correct, even from today's perspective. Sayers' book has been kept in print ever since it appeared in 1930. The date of the original publication is significant as it was anticipated for decades by the current legislation that rigorously prescribes chiral purity for pharmaceutical products. Pharmacology necessitated this legislation because the physiological impact of left-handed and right-handed versions of the same molecule may vastly differ. This is not what Sayers' story exposed. It exposed some physiological relevance of chirality, which was sufficiently pioneering to deserve our appreciation [27].</p> <div style="width:60%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0010/159292/eleventhimage.jpg" alt="[eleventhimage]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Dorothy L. Sayers, 1925, publicity photo from her American publisher, in the public domain (<a href="https://commons.wikimedia.org/wiki/File:Sayers-whose-body-image.png" target="blank">Sayers-whose-body-image.png - Wikimedia Commons</a>).</small> </div> <p>Here, we present a few examples of differences in the properties of chiral versions of the same substance. We list the names of the substances with selected properties of the right-hand/left-hand versions in that order:</p> <p>(1) Ethambutol — treats tuberculosis/causes blindness.<br /> (2) Penicillamine — treats joints/is toxic.<br /> (3) Naproxen — reduces inflammation but risks heart disease/is toxic for the liver.<br /> (4) Propoxyphene — pain reliever (Darvon)/cough medicine (Novrad). Note that the names of these two medications are each other's mirror images.<br /> (5) Asparagine — bitter/sweet.<br /> (6) Carvon — caraway smell/spearmint smell.<br /> (7) Limonene — lemon smell/orange smell.</p> <p>A tragic example was the thalidomide case — <em>N</em>-phthaloyl-α-aminoglutarimide (its model is shown below and <a href="https://www.iucr.org/news/newsletter/volume-32/number-3/editorial">here</a>). It was known as Contergan in Europe. Originally, it was marketed as a sedative in the late 1950s. It was given to pregnant women suffering from morning sickness. The drug was marketed as a racemate (<em>i.e.</em> consisting of both chiral molecules), and by the early 1960s, many birth defects in Western Europe were associated with Contergan. Slowly, the correlation between its consumption and the occurrence of birth defects was recognized, and it was finally withdrawn from the market. Eventually, it was understood that one of the two chiral versions of thalidomide was teratogenic; the other was harmless. The tragedies occurred worldwide except in the Soviet bloc, where it was not available, and the United States, where the Food and Drug Administration (FDA) had never approved it. A young and conscientious official of the FDA, Frances O. Kelsey (1914−2015) [28], resisted approval and demanded more and more tests and thorough investigations. Her work contributed to establishing a regulatory regime — the Kefauver-Harris Amendments of 1962 and the Investigational New Drug Regulations of 1963. Today, and for some time, it has been the case, in the European Union and elsewhere, that molecules that may have two enantiomeric versions may be marketed for medicine only in the version that has the desired effect. This has resulted in a huge industry of chiral separation.</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0011/159293/lastimage.jpg" alt="[lastimage]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Computer drawing of thalidomide molecular structure (courtesy of Ilya Yanov) and Frances O. Kelsey, 2000, in her office at the US Food and Drug Administration. Photograph by the Hargittais.</small> </div> <p>On the one hand, this has added to the costs of medicine, while, on the other hand, it has saved enormous amounts of substances that are not consumed and wasted. For fairness, we add that chiral separation would not solve the problem of thalidomide causing birth defects because the harmless version rapidly converts into the other version in the organism. Note also that thalidomide has other beneficial uses in medicine, but it should never be administered to expectant mothers.</p> <p>Here, we make a big jump to allude to the enormous significance of chirality — or, more generally, dissymmetry — on a universal scale. In 1960, there was less than a half-page note in <em>Nature</em> [29] in which the physiologist John B. S. Haldane (1892−1964) returned to Pasteur in the wake of the recent discovery of parity violation. Haldane's starting point was T. D. Lee and C. N. Yang's discovery [30], which led to the acceptance of the notion of the asymmetrical universe. Pasteur first enunciated this [31], and Haldane quotes him in the French original.</p> <p>Here, we provide the quote in English translation (courtesy of Alan L. Mackay): "It is inescapable that dissymmetric forces must be operative during the synthesis of the first dissymmetric natural products. What might these forces be? I, for my part, think that they are cosmological. The universe is dissymmetric, and I am persuaded that life, as it is known to us, is a direct result of the dissymmetry of the universe or of its indirect consequences. <em>The universe is dissymmetric</em>." (emphasis in the original).</p> <h3>References</h3> <p><a href="https://www.google.co.uk/search?q=Lima-de-Faria%2C%20J.%20(1990).%20Historical%20Atlas%20of%20Crystallography.%20Dordrecht%2FBoston%2FLondon%3A%20Kluwer%20Academic%20Publishers%20for%20the%20International%20Union%20of%20Crystallography." target="_blank" class="googleref">[1] Lima-de-Faria, J. (1990). <em>Historical Atlas of Crystallography</em>. 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Chirality. <em>Nature</em>, <strong>182</strong>, 198.</a></p> <p><a href="https://www.google.co.uk/search?q=Hargittai%2C%20I.%20(2003).%20Ilya%20Prigogine%2C%20Candid%20Science%20III%3A%20More%20Conversations%20with%20Famous%20Chemists.%20Edited%20by%20Magdolna%20Hargittai.%20ch.%2031%2C%20pp.%20422-431.%20London%3A%20Imperial%20College%20Press.%20(The%20quoted%20excerpt%20is%20from%20p.%20428.)" target="_blank" class="googleref">[23] Hargittai, I. (2003). Ilya Prigogine, <em>Candid Science III: More Conversations with Famous Chemists</em>. Edited by Magdolna Hargittai, ch. 31, pp. 422-431. London: Imperial College Press.</a> (The quoted excerpt is from p. 428.)</p> <div style="clear:both;margin:1em;"></div> <p><a href="https://www.google.co.uk/search?q=Mason%2C%20S.%20F.%20(1991).%20Chemical%20Evolution%3A%20Origins%20of%20the%20Elements%2C%20Molecules%20and%20Living%20Systems.%20Oxford%20University%20Press." target="_blank" class="googleref">[24] Mason, S. F. (1991). <em>Chemical Evolution: Origins of the Elements, Molecules and Living Systems</em>. Oxford University Press.</a></p> <p><a href="https://www.google.co.uk/search?q=Fischer%2C%20E.%20(1894).%20Einfluss%20der%20configuration%20auf%20die%20wirkung%20der%20enzyme.%20Berichte%20der%20Deutschen%20Chemischen%20Gesellschaft%2C%2027%2C%202985-2993." target="_blank" class="googleref">[25] Fischer, E. (1894). Einfluss der configuration auf die wirkung der enzyme. <em>Berichte der Deutschen Chemischen Gesellschaft</em>, <strong>27</strong>, 2985-2993.</a><br /></p> <p><a href="https://doi.org/10.1038/168271a0" target="_blank" class="doiref">[26] Bijvoet, J. M., Peerdeman, A. F. & van Bommel, A. J. (1951). Determination of the absolute configuration of optically active compounds by means of X-rays. <em>Nature</em>, <strong>168</strong>, 271–272.</a><br /></p> <p><a href="https://www.google.co.uk/search?q=Hargittai%2C%20I.%20%26%20Hargittai%2C%20M.%20(2021).%20Science%20in%20London%3A%20A%20Guide%20to%20Memorials.%20pp.%20118%3F119%2C%20Springer%20Nature." target="_blank" class="googleref">[27] Hargittai, I. & Hargittai, M. (2021). <em>Science in London: A Guide to Memorials</em>. pp. 118-119. Springer Nature.</a></p> <p><a href="https://www.google.co.uk/search?q=Hargittai%2C%20M.%20(2023).%20Meeting%20the%20Challenge%3A%20Top%20Women%20in%20Science.%20pp.%20184%E2%80%93188%20%20Oxford%20University%20Press." target="_blank" class="googleref">[28] Hargittai, M. (2023). <em>Meeting the Challenge: Top Women in Science.</em> pp. 184–188. Oxford University Press.</a></p> <div style="clear:both;margin:1em;"></div> <p><a href="https://doi.org/10.1038/185087a0" target="_blank" class="doiref">[29] Haldane, J. B. S. (1960). Pasteur and cosmic asymmetry. <em>Nature</em>, <strong>185</strong>, 87.</a></p> <p><a href="https://doi.org/10.1103/PhysRev.104.254" target="_blank" class="doiref">[30] Lee, T. D. & Yang, C. N. (1956). Question of parity conservation in weak interactions. <em>Phys. Rev.</em> <strong>104</strong>, 254–258.</a><br /></p> <p><a href="https://www.google.co.uk/search?q=%5B31%5D%20Pasteur%2C%20Louis%20%20(1874).%20Comptes%20Rendus%20Acad.%20Sci.%20Paris." target="_blank" class="googleref">[31] Pasteur, L. (1874). <em>Comptes Rendus Acad. Sci.</em> Paris.</a> (Note that what 'dissymmetry' is in Pasteur appears as 'asymmetry' in Haldane. In Mackay's translation, its usage is consistent with Pasteur.)</p> <p> </p> <address> Istvan Hargittai and Magdolna Hargittai are at the Budapest University of Technology and Economics. </address> </div> <a class="btn small" id="read_more_btn4" onclick="pop_article_to_display('read_more_btn4', 'fulltext_4', 'art_4');">Read Less «</a> </div><article class="one_quarter first" id="art_5" name="article"> <h5 class="latest_article">Feature article</h5> <div style="height:190px;overflow:hidden;"> <img src="https://www.iucr.org/__data/assets/image/0011/159275/Thumbnail.jpg" style="width:100%;max-width:240px;" /> </div> <div> <ul class="meta cat-5">  <li><h4 class="heading font-x1">Protein design and folding prediction endorsed by the Nobel Prize for Chemistry 2024</h4></li> <li><footer><a class="btn small" id="read_more_btn5" name="art_btn" onclick="pop_article_to_display('read_more_btn5', 'fulltext_5', 'art_5');">Read More »</a></footer></li> </ul> </div> </article> <div id="fulltext_5" style="display:none;"> <h1>Protein design and folding prediction endorsed by the Nobel Prize for Chemistry 2024</h1> <div id="byline"><span class="author_first">John R. Helliwell</span><span class="author_others"></span><span class="author_last"></span></div> <div id="main_image"> <img src="https://www.iucr.org/__data/assets/image/0011/159275/Thumbnail.jpg" width="1200" height="800" alt="[Thumbnail]" title="Thumbnail" /><br /> <span class="main_caption"></span> </div> <div id="content_div_159273"> <p>I have written before in the <em>IUCr Newsletter</em> [1] on the breakthrough made in protein folding prediction by Google DeepMind's <em>AlphaFold</em> [2] and on the PDBe (Protein Data Bank Europe) facilitating availability for users of some 200 million <em>AlphaFold</em> predicted proteins [3]. Protein folding prediction was one of the decades-old grand challenges of science. Since my student days, I have been fascinated by the physics-based hunt for the Gibbs free energy minimum, which must be the protein 3D structure identified by Anfinsen's protein denaturation and renaturation studies [4]. However, it was not energy minimum methods that solved it; it was a combination of learning from protein sequences and precise protein experimental structures carefully curated in databases [5]. These AI and ML (artificial intelligence and machine learning) methods based on big data are applied to many different prediction challenges in science and, more widely, in society. The continued wish for a physics-based energy minimum approach has led to further debate on whether the protein folding challenge has been solved [6, 7].</p> <p>On October 9th, 2024, the <a href="https://www.iucr.org/people/nobel-prize/baker" target="_blank">Nobel Prize for Chemistry</a> was awarded [8]:</p> <p><em>"</em><em>David Baker has succeeded with the almost impossible feat of building entirely new kinds of proteins. Demis Hassabis and John Jumper have developed an AI model to solve a 50-year-old problem: predicting proteins' complex structures. These discoveries hold enormous potential.</em><em>"</em> </p> <p>Protein design is a reverse procedure to protein fold prediction, which involves designing a protein structure and determining the amino acid sequence that would produce that designed protein. This is a fantastic breakthrough by David Baker and his coworkers at the University of Washington in Seattle. The first of these was published in 2003 [9], see Fig. 1. As remarked by the authors of [9]:</p> <p><em>“</em><em>The ability to design a new protein fold makes possible the exploration of the large regions of the protein universe not yet observed in nature.</em>”</p> <p>They also recognised the potential for a sweeping change in protein crystallography phase determination:</p> <p><em>“</em><em>Remarkably, a strong molecular replacement (MR) solution to the phase problem was found with the use of the design model. (So) the design model was quite close to the true structure: even the small deviations of NMR solution structures from X-ray crystal structures can make molecular replacement searches fail.</em><em>"</em></p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0003/159276/image1.jpg" alt="[image1]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Figure 1. The first designed novel globular protein fold by David Baker and coworkers confirmed with a 2.5 Å X-ray SAD (single wavelength anomalous diffraction) phased crystal structure, PDB code <a href= "https://www.rcsb.org/structure/1QYS" target="blank">1qys</a> [9]. Figure prepared by me using <em>CCP4mg</em> [15].</small> </div> <p>Why did I not write about it [9] these past 20 years in the <em>IUCr Newsletter</em>? I certainly admired it, but I imagined it as mainly about molecular biophysics, at that time. Meanwhile, protein fold prediction I could always see, if fully solved, would have a massive impact on my efforts in protein crystallography phase determination using tuneable synchrotron radiation. This was a topic that Dorothy Hodgkin drew my attention to in 1975 when she received a pre-print from the SSRL (Stanford Synchrotron Radiation Laboratory) via Sir Ron Mason of the seminal work of Keith Hodgson and colleagues there [10]. Indeed, we are approaching the 50th anniversary of that momentous paper, and a special issue of articles in the Journal of Synchrotron Radiation is underway (<a href="https://journals.iucr.org/s/services/specialissues.html">https://journals.iucr.org/s/services/specialissues.html</a>), endorsed, of course, by Keith Hodgson himself.</p> <p>An interesting feature about this year's Nobel Prize in Chemistry was a seeming coordination of topics with the Physics Nobel Prize announced the day before to John J. Hopfield and Geoffrey E. Hinton [11]:</p> <p><em>"...for foundational discoveries and inventions that enable machine learning with artificial neural networks."</em></p> <p>The Nobel Prize in Physics led to comments on X (formerly known as Twitter) that the Prize had been hijacked by computer scientists. The Nobel Committee explanation, seemingly to anticipate such criticisms, had already emphasised that the Hopfield contribution was statistical physics and that Hinton's contribution involved a so-called Boltzmann machine. Interestingly, the applications of the Hopfield and Hinton methods emphasised in the main press conference were things like interpreting medical imaging data and particle physics data. It seemed to carefully exclude protein folding prediction. However, in a detailed explanation and interview of a Nobel Physics Committee specialist after the main announcement event, he cited application of their methodology in that domain.</p> <p>So, what next for the two domains of protein prediction and protein design? Google DeepMind, which is based in London, recently launched its <em>AlphaFold3</em> software for predicting biomolecular interactions, including proteins, nucleic acids, small molecules, ions and modified residues [12]. For the domain of protein design, the list of impressive applications described by David Baker in his telephone interview at the press conference already includes a designed protein suitable for incorporation in a nasal spray against the COVID-19 spike protein and a designed protein sensitive to environmental pollutants. As was remarked in the Nobel Chemistry Prize ceremony's subsequent discussions, the limit is not the possibilities but our imagination.</p> <p>In my own tweet about it on X (formerly known as Twitter) (<a href="https://twitter.com/HelliwellJohn" target="_blank">@helliwelljohn</a>) I wrote:</p> <p><em>"Hearty congratulations to all three Laureates. Both domains, protein design and prediction, are fantastic breakthroughs. Hearty thank yous too to the great care of the sequence data bases and of the PDB experiments' structures database. <a href="https://twitter.com/rcsbpdb" target="_blank">@rcsbPDB</a> <a href="https://twitter.com/pdbeurope" target="_blank">@PDBeurope</a> <a href="https://twitter.com/pdbj_en" target="_blank">@PDBj_en</a>” </em></p> <p>Where are we today in my view as a protein crystallographer then? Recently I was asked this by the ESRF communications office, who were writing a piece about the 30 years of user operation at the ESRF since it came online, since I had been involved in the ESRF since the early days. I replied that<em>: "in the mid 1980s I led the ESRF MX (macromolecular crystallography) Working Group and wrote the MX sections for the ESRF Foundation Phase Report (Red Book)</em> [13]<em>. Since then, MX crystals have got ever smaller, tuneable wavelength resonant scattering phasing got supplanted by AlphaFold2 about four years ago, CryoMX (at 100K) is getting more and more supplanted by room temperature MX, structural dynamics (including time resolved MX) keeps growing in importance rather than structure determination per se, neutron MX is growing in importance and X-ray wavelength tuning for site specific metal or ion determination in MX remains very important. For the future, using the new ESRF Extremely Bright Source upgrade of two years ago, it will be dominated by the physiological relevant MX and structural dynamics (time resolved) MX studies. Of course, another major breakthrough is that crystallisation failures of large complexes now have a different way forward with cryoEM.</em><em>”</em></p> <p>Inherent in this personal assessment for the ESRF communications office is that predictions of protein folds have somewhat elaborated into predictions and designs of protein structures including complexes, not ‘only’ folds. Thereby, the emphasis for the experimental protein crystallographer is apparently shifting to determining structures closer to the conditions of the living cell itself, be it temperature or pH. For example, my colleagues and I recently published a body temperature (37°C) study of a protein with a bound rhenium theranostic compound seeking a truly physiologically relevant structure [14]. I also note that in an unusual move the EuroXFEL have promptly announced the day after the Nobel Prize that David Baker is one of their users, stimulating my thinking that he is moving into the design of protein structure <strong>and</strong> dynamics. Clearly, close fit predictions to the current predominantly 100K database entries of protein structures is one thing, but the need is with us for an expanded number of experimental structures at a wide range of physiologically relevant conditions if there are to be attempts at a close fit of predictions to the living cell situation. Of course, any protein 3D structure prediction or design has to be experimentally validated by crystallography, cryoEM or NMR spectroscopy.</p> <h3>References</h3> <p><a href="https://www.iucr.org/news/newsletter/volume-28/number-4/deepmind-and-casp14">[1] Helliwell, J. R. (2020). DeepMind and CASP14. <em>IUCr Newsletter</em><em>,</em> <strong>28</strong> (4).</a></p> <p><a href="https://doi.org/10.1038/s41586-021-03819-2" target="_blank">[2] Jumper, J., Evans, R., Pritzel, A., Green, T., Figurnov, M., Ronneberger, O., Tunyasuvunakool, K., Bates, R., Žídek, A., Potapenko, A., Bridgland, A., Meyer, C., Kohl, S. A. A., Ballard, A. J., Cowie, A., Romera-Paredes, B., Nikolov, S., Jain, R., Adler, J., Back, T., Petersen, S., Reiman, D., Clancy, E., Zielinski, M., Steinegger, M., Pacholska, M., Berghammer, T., Bodenstein, S., Silver, D., Vinyals, O., Senior, A. W., Kavukcuoglu, K., Kohli, P. & Hassabis, D. (2021). Highly accurate protein structure prediction with <em>AlphaFold</em>. <em>Nature</em>, <strong>596</strong>, 583–589.</a></p> <p><a href="https://www.iucr.org/news/newsletter/volume-29/number-2/reaction-to-announcement-of-alphafold-database">[3] Helliwell, J. R. (2021). Reaction to announcement of <em>AlphaFold</em> Database. <em>IUCr Newsletter</em>, <strong>29</strong> (2).</a></p> <p><a href="https://doi.org/10.1126/science.181.4096.223" target="_blank" class="doiref">[4] Anfinsen, C. B. (1973). Principles that govern the folding of protein chains. <em>Science</em>, <strong>181</strong>, 223–230.</a><br /></p> <p><a href="https://doi.org/10.1107/S205225252000562X" class="googleref">[5] Berman, H. M., Vallat, B. & Lawson, C. L. (2020). The data universe of structural biology. <em>IUCrJ</em>, <strong>7</strong>, 630-638.</a><br /></p> <p><a href="https://doi.org/10.1126/science.abn9422" target="_blank">[6] Moore, P. B., Hendrickson, W. A., Henderson, R. & Brunger, A. T. (2022). The protein-folding problem: Not yet solved. <em>Science,</em> <strong>375</strong>, 507.</a></p> <p><a href="https://www.iucr.org/news/newsletter/volume-30/number-1/the-protein-folding-problem-is-solved.-but-the-debate-continues">[7] Helliwell, J. R. (2022). The protein folding problem is solved. But the debate continues. <em>IUCr Newsletter</em>, <strong>30</strong> (1).</a><br /></p> <p><a href="https://www.nobelprize.org/uploads/2024/10/press-chemistryprize2024-2.pdf">[8]</a> <a href="https://www.nobelprize.org/uploads/2024/10/press-chemistryprize2024-2.pdf">The Royal Swedish Academy of Sciences (2024).</a> <a href="https://www.nobelprize.org/uploads/2024/10/press-chemistryprize2024-2.pdf"><em>The Nobel Prize in Chemistry 2024</em>, press release, https://www.nobelprize.org/uploads/2024/10/press-chemistryprize2024-2.pdf</a>.</p> <p><a href="https://doi.org/10.1126/science.1089427" target="_blank" class="doiref">[9] Kuhlman, B., Dantas, G., Ireton, G. C., Varani, G., Stoddard, B. L. & Baker, D. (2003). Design of a novel globular protein fold with atomic-level accuracy. <em>Science</em>, <strong>302</strong>, 1364–1368.</a></p> <p><a href="https://doi.org/10.1073/pnas.73.1.128" target="_blank" class="doiref">[10] Phillips, J. C., Wlodawer, A., Yevitz, M. M. & Hodgson, K. O. (1976). Applications of synchrotron radiation to protein crystallography: preliminary results. <em>Proc. Natl Acad. Sci. USA</em>, <strong>73</strong>, 128–132.</a><br /></p> <p><a href="https://www.nobelprize.org/prizes/physics/2024/summary/">[11]</a> <a href="https://www.nobelprize.org/prizes/physics/2024/summary/">NobelPrize.org (2024).</a> <a href="https://www.nobelprize.org/prizes/physics/2024/summary/"><em>The Nobel Prize in Physics 2024</em>, Nobel Prize Outreach AB 2024, https://www.nobelprize.org/prizes/physics/2024/summary/</a>.</p> <p><a href="https://doi.org/10.1038/s41586-024-07487-w" target="_blank" class="doiref">[12] Abramson, J., Adler, J., Dunger, J., Evans, R., Green, T., Pritzel, A., Ronneberger, O., Willmore, L., Ballard, A. J., Bambrick, J., Bodenstein, S. W., Evans, D. A., Hung, C., O'Neill, M., Reiman, D., Tunyasuvunakool, K., Wu, Z., Žemgulytė, A., Arvaniti, E., Beattie, C., Bertolli, O., Bridgland, A., Cherepanov, A., Congreve, M., Cowen-Rivers, A. I., Cowie, A., Figurnov, M., Fuchs, F. B., Gladman, H., Jain, R., Khan, Y. A., Low, C. M. R., Perlin, K., Potapenko, A., Savy, P., Singh, S., Stecula, A., Thillaisundaram, A., Tong, C., Yakneen, S., Zhong, E. D., Zielinski, M., Žídek, A., Bapst, V., Kohli, P., Jaderberg, M., Hassabis, D. & Jumper, J. M. (2024). Accurate structure prediction of biomolecular interactions with <em>AlphaFold3</em>. <em>Nature</em>, <strong>630</strong>, 493–500.</a><br /></p> <p><a href="https://www.google.co.uk/search?q=%5B13%5D%20ESRF%20Foundation%20Phase%20Report%20%20(1987).%20Grenoble%2C%20France." target="_blank" class="googleref">[13] ESRF Foundation Phase Report (1987). Grenoble, France.</a><br /></p> <p><a href="https://doi.org/10.1039/D4CC04245J" target="_blank">[14] Jacobs, F. J. F., Helliwell, J. R. & Brink, A. (2024). Body temperature protein X-ray crystallography at 37°C: a rhenium protein complex seeking a physiological condition structure. <em>Chem. Commun.</em> https://doi.org/10.1039/D4CC04245J.</a><br /></p> <p><a href="https://scripts.iucr.org/cgi-bin/paper?ba5165" class="iucrref">[15] McNicholas, S., Potterton, E., Wilson, K. S. & Noble, M. E. M. (2011). Presenting your structures: the <em>CCP4mg</em> molecular-graphics software. <em>Acta Cryst.</em> D<strong>67</strong>, 386–394.</a><br /></p> <p> </p> <address> John R. Helliwell, Department of Chemistry, University of Manchester, Manchester M13 9PL. </address> </div> <a class="btn small" id="read_more_btn5" onclick="pop_article_to_display('read_more_btn5', 'fulltext_5', 'art_5');">Read Less «</a> </div><article class="one_quarter" id="art_6" name="article"> <h5 class="latest_article">Feature article</h5> <div style="height:190px;overflow:hidden;"> <img src="https://www.iucr.org/__data/assets/image/0006/159270/Thumbnail.jpg" style="width:100%;max-width:240px;" /> </div> <div> <ul class="meta cat-6">  <li><h4 class="heading font-x1">A crystallographer’s concerto</h4></li> <li><footer><a class="btn small" id="read_more_btn6" name="art_btn" onclick="pop_article_to_display('read_more_btn6', 'fulltext_6', 'art_6');">Read More »</a></footer></li> </ul> </div> </article> <div id="fulltext_6" style="display:none;"> <h1>A crystallographer’s concerto</h1> <div id="byline"><span class="author_first"></span><span class="author_others"></span><span class="author_last"></span></div> <div id="main_image"> <img src="https://www.iucr.org/__data/assets/image/0006/159270/Thumbnail.jpg" width="1200" height="800" alt="[Thumbnail]" title="Thumbnail" /><br /> <span class="main_caption"></span> </div> <div id="content_div_159268"> <p><strong>Words</strong> by Bill Clegg (in the style of Michael Flanders and Donald Swann’s <em>Ill Wind</em>).</p> <p><strong>Music</strong> by Wolfgang Amadeus Mozart: Horn Concerto number 4 (K495), 3rd movement: <a href="https://www.youtube.com/watch?v=VHbLV7G4vno" target="_blank">https://www.youtube.com/watch?v=VHbLV7G4vno</a>.</p> <p><object width="480" height="385"> <param name="movie" value="https://www.youtube.com/v/VHbLV7G4vno?playerapiid=matrixytplayer&autoplay=0&loop=0&fs=1&border=0&rel=0&egm=0&enablejsapi=0" /> <param name="allowfullscreen" value="true" /> <embed type="application/x-shockwave-flash" src="https://www.youtube.com/v/VHbLV7G4vno?playerapiid=matrixytplayer&autoplay=0&loop=0&fs=1&border=0&rel=0&egm=0&enablejsapi=0" name="matrixytplayer" allowfullscreen="true" width="480" height="385" /> </object>  </p> <p>Written for the ‘Science Slam’ entertainment session at ECM34, Padova, 2024:</p><em>I made a new compound and needed its structure<br /> But spectroscopy doesn’t tell me enough.<br /> Now X-ray diffraction will give me a picture<br /> So I can be sure that I made the right stuff.<br /></em> <em><strong>Tutti</strong></em> <p><em>For crystal growth, I had to dissolve it and let it cool.<br /> Upon my oath! It’s incredibly boring to see.<br /> But to my surprise, and in front of my eyes,<br /> A crystal did grow to useful size.<br /> Oh, what a pain of learning to cope<br /> With peering for hours down a microscope!</em></p> <p><em>But that was yesterday, and now today<br /> I looked for diffraction effects.<br /> There were the spots, but they didn’t fit a lattice.<br /> What on earth does it mean?<br /> Single crystals give patterns without a flaw.<br /> Oh, could it be a twin?<br /> Yes indeed! Now I need<br /> Clever software to find me a twin law.</em></p> <p><em>Next integrate<br /> And corrections apply to sigma and I.<br /> Then I can use direct methods in structure solution.<br /> If that doesn’t work, I’ll try flipping the charge<br /> To look for electrons and their distribution –<br /> Molecular fragments that I can enlarge.<br /></em> <em><strong>Tutti</strong></em></p> <p><em>What a joy! Finding atoms in a Fourier,<br /> Hydrogens showing up in a difference map.<br /> This is easy, I learnt how to do it at Erice<br /> With SHELX, or OLEX, or some other app.<br /> Now everything’s found, the structure is sound.<br /> It’s time to start the tricky part –<br /> The first refinement round.<br /> Now, I urge: please converge!</em></p> <p><em>Away now we go with our least-squares refinement,<br /> Constraining, restraining, and weighting it all.<br /> The model gives data approaching alignment<br /> With measured diffraction; the R factor’s small!<br /></em> <em><strong>Tutti</strong> </em></p> <p><em>It’s looking fine; the goodness of fit is precisely 1 –<br /> A pleasing sign! Shout out loud: I’m on cloud nine!<br /> Now on the screen the structure is seen,<br /> No more density showing between.</em></p> <p><em>A lovely molecule – it’s really cool!<br /> I’ll show it at ECM.<br /> I’ll devise a surprise<br /> And I’ll snaffle the main poster prize!<br /> I just need a nice diagram<br /> Showing the molecules in the cell<br /> And ellipsoids to prove I am<br /> Not just a fraud.<br /></em> <em><strong>Cadenza </strong></em></p> <p><em>And then publication – the very best journal,<br /> Attracting citations all over the place.<br /> My new reputation will blossom eternal,<br /> I’ll enter the database!<br /></em> <em><strong>Tutti</strong> </em></p> <p><em>I’m getting excited! I should wait till later,<br /> My fingers are flying around.<br /> I’ve just hit DELETE and I’ve lost all my data<br /> And made an unprintable sound! <strong>#***!</strong><br /> And now comes the moment I dread,<br /> Those crystals are looking quite dead.<br /> I’ll have to use powder instead!!!<br /> EPDIC*!!</em></p> <p><em> *</em><em>European Powder Diffraction Conference</em><em> </em></p> </div> <a class="btn small" id="read_more_btn6" onclick="pop_article_to_display('read_more_btn6', 'fulltext_6', 'art_6');">Read Less «</a> </div><article class="one_quarter" id="art_7" name="article"> <h5 class="latest_article">Associates news</h5> <div style="height:190px;overflow:hidden;"> <img src="https://www.iucr.org/__data/assets/image/0009/159264/thumbnail.jpg" style="width:100%;max-width:240px;" /> </div> <div> <ul class="meta cat-7">  <li><h4 class="heading font-x1">SIG4 (ECA) Distinguished Publication Award 2024</h4></li> <li><footer><a class="btn small" id="read_more_btn7" name="art_btn" onclick="pop_article_to_display('read_more_btn7', 'fulltext_7', 'art_7');">Read More »</a></footer></li> </ul> </div> </article> <div id="fulltext_7" style="display:none;"> <h1>SIG4 (ECA) Distinguished Publication Award 2024</h1> <div id="byline"><span class="author_first">Stéphanie Kodjikian</span><span class="author_others"></span><span class="author_last">Tatiana Gorelik</span></div> <div id="main_image"> <img src="https://www.iucr.org/__data/assets/image/0009/159264/thumbnail.jpg" width="1200" height="800" alt="[thumbnail]" title="thumbnail" /><br /> <span class="main_caption"></span> </div> <div id="content_div_159262"> <p>The “Distinguished Publication Award 2024”, presented by the Special Interest Group on Electron Crystallography of the European Crystallographic Association (<a href="https://ecanews.org" target="_blank">ECA</a> <a href="https://ecaelectronsig.wordpress.com" target="_blank">SIG4</a>), recognizes the most outstanding paper published in 2023. This award celebrates significant advancements and applications in the field of electron crystallography. Candidate publications were evaluated based on several criteria, including innovation, complexity, high-quality research with a focus on electron crystallography, broad scope, and impact on the community. The jury was made up of internationally renowned experts in electron crystallography. SIG4 extends its thanks to them for their engagement and professionalism.</p> <p>This year’s winner is the paper titled “Accurate structural models and absolute configuration determination using dynamical effects in continuous-rotation 3D electron diffraction data” by Paul B. Klar, Yaşar Krysiak, Hongyi Xu, Gwladys Steciuk, Jung Cho, Xiaodong Zou, and Lukas Palatinus, published on April 20, 2023, in <em>Nature Chemistry,</em> <strong>15</strong>, 848−855 (<a href="https://doi.org/10.1038/s41557-023-01186-1" target="_blank">https://doi.org/10.1038/s41557-023-01186-1</a>).</p> <p>Klar <em>et al.</em> describe a method for analysing continuous-rotation 3D electron diffraction (3D ED) data for routine structure analysis across a broad range of materials, including minerals, framework structures, and organic compounds. The paper introduces the concept of 'virtual frames' to calculate integrated intensities using the dynamical theory of diffraction. This approach is then applied to the dynamical refinement of crystal structure models using 3D ED data from 19 different compounds. The authors demonstrate that this refinement approach, which accounts for the multiple scattering of electrons, is clearly superior to the commonly used kinematical refinement, which neglects multiple scattering. Along with reducing noise in Fourier maps and improving overall agreement between measured and calculated intensities, dynamical refinement reveals structural details more clearly, such as hydrogen sites and guest molecules. A key focus of the paper is the determination of the absolute structure of chiral compounds, demonstrated by successfully assigning the correct handedness based on 3D ED data from 58 chiral molecular crystals.</p> <p>The jury was particularly impressed by the wide-reaching impact of the work, as the results were based on data from 10 different transmission electron microscopes across various laboratories. This impact is further underscored by the paper’s nearly 50 citations as of September 2024.</p> <p>We congratulate the winners and look forward to future developments in the field of electron crystallography.</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0010/159265/image2.jpg" alt="[image2]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Gwladys Steciuk (left) and Paul Klar (right) at ECM34, Padua, Italy, August 2024.</small> </div> </div> <a class="btn small" id="read_more_btn7" onclick="pop_article_to_display('read_more_btn7', 'fulltext_7', 'art_7');">Read Less «</a> </div><article class="one_quarter" id="art_8" name="article"> <h5 class="latest_article">Meeting report (IUCr supported)</h5> <div style="height:190px;overflow:hidden;"> <img src="https://www.iucr.org/__data/assets/image/0008/159254/image1.jpg" style="width:100%;max-width:240px;" /> </div> <div> <ul class="meta cat-8">  <li><h4 class="heading font-x1">International School on Fundamental Crystallography: Seventh MaThCryst School in Latin America</h4></li> <li><footer><a class="btn small" id="read_more_btn8" name="art_btn" onclick="pop_article_to_display('read_more_btn8', 'fulltext_8', 'art_8');">Read More »</a></footer></li> </ul> </div> </article> <div id="fulltext_8" style="display:none;"> <h1>International School on Fundamental Crystallography: Seventh MaThCryst School in Latin America</h1> <div id="byline"><span class="author_first">Justiniano Quispe</span><span class="author_others"></span><span class="author_last"></span></div> <div id="main_image"> <img src="https://www.iucr.org/__data/assets/image/0008/159254/image1.jpg" width="1200" height="800" alt="[image1]" title="image1" /><br /> <span class="main_caption"></span> </div> <div id="content_div_159252"> <p>The seventh edition of the School of Mathematical Crystallography in Latin America was recently held from 12th to 16th August 2024, at the Facultad de Ciencias Físicas, Universidad Nacional Mayor de San Marcos, in Lima, Peru (<a href="https://www.even3.com.pe/e/ISFC2024-7MathCrystS" target="_blank">https://www.even3.com.pe/e/ISFC2024-7MathCrystS</a>). This school is part of a series of fundamental crystallography schools that began 17 years ago at the University of Havana, Cuba, and have since been held biennially in various countries across South America, Central America, and the Caribbean. The first school took place in 2007 in Havana, followed by Montevideo, Uruguay in 2010; Uberlândia, Brazil in 2012; La Plata, Argentina in 2014; Havana, Cuba again in 2016; and Bogotá, Colombia in 2018. Unfortunately, the global impact of the SARS-CoV-2 pandemic led to the delay of subsequent schools. The successful realization of the seventh MaThCryst School in Latin America marks a significant milestone, signalling the reactivation of this series after more than five years of inactivity.</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0009/159255/image2.jpg" alt="[image2]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Inauguration of the seventh MaThCryst School in Latin America. From left to right: Dr Arbelio Pentón, Dr Leopoldo Suescun, Dr Massimo Nespolo, Dr Justiniano Quispe, Dra Marisel Espinoza, Dr José Niño, Dr Ángel Bustamante, Mg María Luisa Cerón, Dr Mois Arroyo, Dra María Cristina Nonato and Dr Carlos Landauro.</small> </div> <p>The primary objective of this school was to provide training and education to Latin American students and young researchers on the fundamentals of crystallographic symmetry, with a focus on the application of mathematical and computational tools in various fields. Additionally, the school aimed to encourage collaborative work through interaction and the exchange of ideas between course participants and renowned researchers.</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0010/159256/image3.jpg" alt="[image3]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Dr Massimo Nespolo uses a ball to keep the attention of all students.</small> </div> <p>This year's school attracted 82 participants, including 64 students with a notable representation from Peruvian institutions. The participants came from countries such as Peru, Ecuador, Colombia, Philippines, Cuba, Brazil, Germany, Spain and France. Efforts were also made to promote gender diversity, achieving a 33% participation rate for women. It is noteworthy that this is the second time the school has been organized by a participant from one of the previous editions.</p> <p>The inauguration on the first day was led by university authorities from the oldest university in the Americas, founded in 1551. Present were Dr José Niño Montero, Vice-Rector of Research and Graduate Studies; Dr Ángel Bustamante Domínguez, Dean of the Faculty of Physical Sciences; Dr Justiniano Quispe Marcatoma, President of the Organizing Committee; Dr Marisel Espinoza Suárez, representing the local organizing committee; and Mg María Luisa Cerón Loayza, who served as the coordinator for gender equality and diversity. The opening lecture, titled <em>X-ray Crystallography: From Material Science to Drug Discovery</em>, was delivered by Dr Maria Cristina Nonato. Subsequently, the lecturers Dr Massimo Nespolo and Dr Mois Aroyo presented on various topics including symmetries in crystal families, lattice systems, and crystal systems. On the second and third days, they continued to explore the properties of space groups and their descriptions in the <em>International Tables for Crystallography</em>, incorporating exercises and in-class interactions. They also demonstrated the use of mathematical and computational tools to access crystallographic symmetry information from the <em>International Tables for Crystallography</em> databases.</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0011/159257/image4.jpg" alt="[image4]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Dr Mois Aroyo teaching space groups and their description in <em>International Tables for Crystallography</em>.</small> </div> <p>On the fourth day, professors Dr Arbelio Penton, Dr Maria Cristina Nonato, and Dr Leopoldo Suescun covered topics such as <em>Crystallographic Calculations in Reciprocal Space</em>, <em>Introduction to X-ray Diffraction</em>, and <em>Diffraction Symmetry: Space group determination</em>. A poster session was held on the same day, featuring 15 works selected by evaluators from the local committee. Awards were given to the two best posters, which were evaluated by a jury of the school’s professors based on their academic relevance.</p> <p>On the final day, Dr Gemma de la Flor joined online from Germany for a dynamic session in which students explored various applications of the International Tables online server and the Bilbao Crystallographic Server. The closing lecture, delivered by Dr Maria Cristina Nonato, was titled <em>Fragment Screening by X-ray Crystallography: An Important Tool to Develop New Therapies Against Infectious Diseases</em>. The week concluded with a presentation of the <em>School Proceedings</em> by Dr Justiniano Quispe, summarizing the events of the week, followed by a musical performance featuring piano and violin by musician Rafael Huaroto Santillán.</p> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0003/159258/image5.jpg" alt="[image5]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Authors and co-authors in the poster session happy to show their work to the attendees.</small> </div><br /> <div style="width:100%;max-width:1200px;"> <img src="https://www.iucr.org/__data/assets/image/0004/159259/posterwinners.jpg" alt="[posterwinners]" style="width:100%;max-width:1200px;margin-bottom:10px;" /><small>Dr Allan O. Junio from the Philippines secured first place in the poster session, while Dr Yonathan Parra from Ecuador earned second place.</small> </div> <p>The success of this school was largely due to the collaborative efforts of the IUCr Commission on Mathematical and Theoretical Crystallography, in coordination with local Peruvian researchers, and the support of institutions such as the IUCr; the National Council of Science, Technology and Technological Innovation (Concytec); the National Program for Scientific Research and Advanced Studies (Prociencia); the Center for Technological, Biomedical, and Environmental Research (CITBM); the Latin American Council of Physics (CLAF); Thermo Fisher Scientific; and the Peruvian Society of Physics (Soperfi).<br /></p> </div> <a class="btn small" id="read_more_btn8" onclick="pop_article_to_display('read_more_btn8', 'fulltext_8', 'art_8');">Read Less «</a> </div> </div>  <div style="clear:both;" id="latest_article_content"></div> <div class="clear"></div> 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