Advances in structural science: Education, outreach, and research applications Open Access

Structural sciences are foundational disciplines in modern research, underpinning a wide range of discoveries across chemistry, biology, and materials engineering. Techniques that reveal the three-dimensional arrangements of atoms within molecules not only confirm fundamental concepts, but also provide insights into the frontiers of science. Despite its significance, the complexities of structural science often make it challenging to convey its importance to students at various levels and those outside the field, underscoring the need for effective education and outreach.^1–4 

Addressing this challenge was the focus of the 2024 Transactions Symposium, held at the 74th annual meeting of the American Crystallographic Association: Structural Science Society. The symposium highlighted two central themes: first, improving pedagogical approaches to teaching structural science; and second, enhancing outreach to engage non-specialists and the general public. These efforts are essential for cultivating interest and understanding, thereby equipping the public to appreciate the work and empowering the next generation of scientists with the tools to advance the field.

This paper is organized into distinct sections that follow the symposium's proceedings with small-molecule themes presented in the first half of the session and macromolecular themes in the second. First, we explore advancements in educational methodologies, examining how new techniques can better resonate with students. Next, we discuss the importance of outreach and how experts can communicate the broader impact of structural science to non-specialists. This includes sharing scientific results by inviting the public to scientific gatherings and disseminating findings through social media and art. Each section contributes to a holistic understanding of how the interaction of education, outreach, and research promote the growth and impact of structural science.

The Cambridge Crystallographic Data Center (CCDC) is a global leader in structural chemistry data, software, and knowledge for materials and life sciences research and development. As a nonprofit organization, the CCDC's main charitable objective is the advancement of chemistry and crystallography for the public benefit. One of the primary ways this objective is achieved is through curation and distribution of the Cambridge Structural Database (CSD⁵). Alongside the database scientific software is provided to enable researchers to discover more from the data, conduct cutting edge collaborative research and engage in education and outreach initiatives to help inspire and train the next generation of researchers. Access to scientific resources and education can be impacted by circumstances beyond a person's control, therefore the CCDC strives to meet the needs of future scientists by broadening the approach to scientific education.

With over 1.3 × 10⁶ structures in the database, the CSD is a strong foundation for developing resources in structural science education. The educational resources and initiatives developed by the CCDC fall into three categories: training materials for applying CCDC software in research, materials for teaching fundamental structural chemistry concepts in the classroom, and outreach activities for introducing future scientists to the wonders of crystals and structural science. Herein, the focus is on the latter two.⁶ 

Science festivals are a great opportunity for broader access to scientific education in a fun environment. The CCDC has participated in the Cambridge Festival since 2019. Translating these in-person activities into home learning activities was vital, especially in 2020 when many of in-person activities became virtual. These home learning activities are designed to guide young learners through crystallographic concepts using materials easily available in every household with simple handouts and video demonstrations. The activities cover topics from states of matter to polymorphism, and from crystallization to the CSD, as examples. Each handout has an introduction, definitions, step-by-step activity guide, and guided questions and answers (Fig. 1).⁷ 

Another CCDC home learning resource is “Bound!,” a card game created in collaboration with the RCSB Protein Data Bank (PDB) to introduce a general audience to the concepts of drug-protein interactions. Structures present in both databases (small molecules in the CSD and proteins in the PDB) were selected to form unique pairs. The deck can be downloaded from the CCDC website⁸ or purchased from a third-party printer.

One of the ways the CCDC has worked to increase schools and public engagement in crystallography and structural science is through the CCDC Engagement Grant. Launched in 2022, the engagement grant covers the costs for scientists to produce resources or activities such as videos, social media series, games, and activity posters to foster excitement about structural science. Projects funded to date include booklets of activities, games and a guide to organizing and running crystal growing competitions (Fig. 2). These resources are freely available on the CCDC website⁹ in multiple languages with download links and attribution. While the outreach activities are geared toward the public, there are also resources for use in educational settings from high school through post-secondary education.

There are already many ways to teach scientific concepts in a classroom setting so one might wonder why use the CSD portfolio for teaching? With over 1.3 × 10⁶ small molecule 3D structures in the database, there are many molecules that can be used to demonstrate fundamental structural chemistry concepts such as isomerism, hydrogen bonding, chirality and provide insight and context around crystallographic information, geometries, interactions, etc. Students can start by searching for structures of interest in the database using Access Structures, WebCSD¹⁰ or ConQuest.¹¹ They can then use Mercury¹² to visualize structures, generate a packing diagram and view symmetry operators¹³ among other things. They review bond lengths and angles with Mogul^14,15 to observe the frequency of such values in experimentally determined structures. Physical and chemical properties that contribute to stability can be investigated using the Full Interaction Maps (FIMs) feature which enables the generation of a 3D interaction map highlighting regions of higher interaction probability with certain functional groups.

To support educators in selecting suitable structures for visualizing fundamental structural chemistry concepts, the CCDC curates a “Teaching Subset” which is a collection of structural data for over 850 structures. CCDC scientists and collaborators have also created teaching modules using this subset for teaching fundamental concepts at the high school and undergraduate levels. Graduate-level resources geared toward early career scientists include the Database of Educational Crystallographic Online Resources (DECOR) and Resource of Diffraction Images Newcastle (RODIN).¹⁶ DECOR is a collection of resources for teaching crystallography, originally established by Dr. Mike Zdilla at Temple University, now maintained and curated by the CCDC. RODIN provides raw data files for early career scientists and graduate students to gain experience in processing such data. These resources can be accessed from the Education Section of the CCDC website.¹⁷ 

The CCDC continues to transform the data in the CSD into educational resources designed to retain and empower emerging scientists at every stage of their scientific journey. This is evidenced by the positive feedback received from educators who use both the CSD and the associated resources in their classrooms (for example, see articles tagged CSD Educators and Education and Outreach¹⁸). Positive feedback has also been received on outreach activities for their ease of use and the low barrier to entry for non-scientists in leading the activities. Future plans include making resources available in various languages to increase accessibility globally. Progress in this area has already begun through engagement grant-funded projects. The CCDC is dedicated to education and outreach and through collaboration with the structural science community future scientists will continue to learn and be inspired.

Single crystals are rare, precious, and often hard to make. Most people encounter them only as gemstones while the great majority of materials encountered in everyday life are polycrystalline. Powder diffraction is uniquely suited to study polycrystalline states and thus is ideal to introduce structural science by connecting the science to items of personal interest to the audience. One can put literally anything into a powder diffractometer and learn something interesting (or new) and thus begin a conversation about crystallography based on something familiar found in our daily lives.¹⁹ 

The powder diffraction pattern of the filling of an Oreo cookie exhibits many peaks. This is an opportunity to explain what is seen in a powder pattern: the positions of the peaks are determined by the size and shape of the unit cell, and the intensities are determined by the arrangement of atoms within the cell. The pattern is thus a fingerprint of the crystal structure and can be used to identify phases by comparing it to the Powder Diffraction File database.²⁰ In addition to peaks from sucrose, there are peaks from crystalline fat. From the peak positions, it can be deduced that the fat contains 18-carbon chains. The fat in other cookies can contain chains of different lengths. It can also be shown that reduced fat peanut butter is made by adding sugar.

A piece of Trident sugarless gum contains calcite (filler; the gum base is amorphous and hidden in the background), as well as sorbitol, mannitol, and xylitol. This is an opportunity to explain that “sugarless” means “sucrose-less” in the food industry.

The sediment in the last bottle of wine from a group Christmas dinner was identified as calcium tartrate tetrahydrate. Extensive literature exists on tartrates in wine, which appear to pose more of a challenge for vintners than consumers. The foil from the wine bottle can also be analyzed to reveal it is made of tin and exhibits significant texture. This offers the unique opportunity for further discussion on preferred orientation and texture.

Rust is fascinating; it can consist of one or more iron oxides or hydrous oxides and may contain other phases depending on the environment. The phases present, along with their relative concentrations, crystallite sizes, and microstrains, can help distinguish one type of rust from another. A common industrial issue is rust causing customer problems, such as clogging a filter in a fuel line. A dispute can arise over whether the rust originated from the customer or the supplier. The rust found in the bottoms of fuel tanks in Mobile and Birmingham, AL, differed significantly, making it easy to determine the source of the rust that caused the problem.

The black dirt from a melting snow pile in Naperville, IL, contained 66.5% dolomite, 14.6% quartz, as well as 18.9% anhydrite (CaSO₄). The first two phases represent the environment dirt/soil in the area. The black component (probably tire residue and/or blacktop) is amorphous and hidden in the background. The presence of anhydrite is more interesting; it may represent the product of the reaction of acid rain with dolomite.

At an education function, this author (Kaduk) met a local elementary school teacher who had her students do a science project involving evaporating water in a Petri dish and determining the solids content. The students collected water samples from various sources. While many of the samples contained calcite, the presence of quartz, dolomite, and the clay minerals kaolinite and halloysite indicated the samples were pond water rather than tap water. Halite, along with anhydrite and gypsum, revealed which waters had been softened.

How did these compounds get into the water? The local tap water comes from Lake Michigan, and contains about 60 ppm Ca₂₊ + Mg₂₊, reflecting the local bedrock, the Racine dolomite, as well as the local soils. The water solids provide a way to introduce the local bedrock and glacial geology, which most children find interesting.

One student dried a sample of dishwater. In addition to CaCO₃ and NaCl, the solid contained anatase (pigment), and low-angle peaks characteristic of long-chain fatty acids, revealing the presence of detergent.

“If a neighborhood child (or adult, for that matter) gives you a rock, you should volunteer to analyze it.” Jim Kaduk, 2024

Not only does the above provide an opportunity to illustrate the beauty of crystal structures, it is also a way to explain things about the natural environment. A couple of years ago this author taught an earth science class for non-majors at North Central College. One of the lab assignments was to bring a pebble (about 1 cm). All these rocks were analyzed by powder diffraction, followed by a cluster analysis, which revealed two main clusters.

The first major cluster consisted of more-or-less-sandy dolomite. As noted above, the bedrock in the Chicago area is the Racine dolomite, so these represent local rocks. Some came from streams, and others were picked up off the ground.

The second major cluster consisted of red granite landscape rocks as evidenced by its composition of quartz, feldspars, micas, and chlorites. The interesting question was: where did these come from? Granite is heavy, so it is not expected to be moved across great distances. The nearest granite deposits and quarries are near Wausau, WI, so these rocks likely came from there.

Many people have “synthetic rocks” in their kitchens, in the form of ceramic dinnerware. A broken soup bowl provided an opportunity to examine such a ceramic. The bowl consisted of 33% quartz, 1% cristobalite, 17% mullite, 3% sillimanite, traces of zircon and the garnet mineral grossular, as well as 46% glass (using a Si internal standard). The high-temperature crystalline phases indicate calcination, but the key observation was the amorphous component, identifying it as a glass-ceramic. The precursor was hot enough to transform phases and melt some of the material, which then filled the pores between the crystalline grains, making the final product impermeable.

The dietary supplements aisle in the local pharmacy provides a great variety of interesting and challenging samples. Characterizing such samples can have practical value, as the supplements market is poorly regulated, sometimes leading to unexpected phases being present.

Rietveld analysis of a synchrotron powder pattern of the multivitamin, Centrum A to Zn, showed that this tablet consisted of 55% brushite, 4% monetite (two common calcium phosphate excipients), 13% cellulose I_b (another common excipient), 4% KCl, 1.4% ZnO, 4% ascorbic acid (Vitamin C), 14% MgO, 2.7% calcite, and 1.7% MnSO₄(H₂O). Multivitamins tend to contain small concentrations of a large number of phases and can present a challenging analytical problem. The packaging often contains enough information to indicate the actual phase concentrations, so the accuracy of the quantitative analysis can be assessed. The presence of inorganic and organic phases provides a starting point for discussion of what these phases are actually doing once ingested.

Many commercial formulations contain only a small concentration of the active pharmaceutical ingredient (API). An example is a 10 mg tablet of alfuzosin hydrochloride from Rising Pharmaceuticals. The powder pattern is dominated by the peaks of the crystalline monetite, HCaPO₄, excipient. Broad peaks from cellulose were observed, and several other amorphous excipients are included in the formulation. The tablets weigh 360 mg, so the concentration of the API is only 2.8%, which produces weak peaks. To carry out the quantitative phase analysis, the structure of the API was solved,²¹ and a diamond internal standard was used.

Putting almost anything into a powder diffractometer will yield interesting information, and sometimes new science. Everything really is a sample! Showing the interesting science lurking in everyday things is a way of fostering excitement and curiosity about science. In addition to atomic-scale information, powder diffraction can also yield information about larger-scale features of materials (concentrations, texture, microstain, etc.) which directly affect material properties, and thus technological applications. Crystallographers have the advantage of starting from pictures of structures, which they can then relate to practical applications to captivate their audience.

Burns and Glazer, in a preface to their marvelous guide²² to the International Tables for Crystallography, Volume A (ITA),²³ remark that the aforementioned volume has “a wealth of fundamental information, and no solid-state scientist should be without access to it. However, most solid-state scientists, even if they know of their existence, find the tables overwhelming.”²² True enough. The authors succeed in easing the burden of solid-state scientists succinctly and didactically. However, what about the subset of people who are not solid-state scientists? Their lack of familiarity might actually be a blessing, sparing them from the overwhelming complexity that could leave even experts feeling daunted

For this reason aforementioned, this author (Kahr) presented “A periodic-like table of space groups” in a special issue of Acta Crystallographica Section E on “Tools for Teaching in Crystallography.”²⁴ The 118 chemical elements, by virtue of the iconic periodic table which hangs in schoolrooms worldwide, have become cultural currency. Even those who loathed chemistry and the inscrutable table still may be aware that it organizes the building blocks of the material world. Maybe a general ignorance of the space groups can be attributed to the absence of a single chart that captures and organizes the content in a glance, as does the periodic table for the chemical elements?

The space group table was called “periodic-like” because the relationships among the space groups that are most intimate are the group-subgroups relations. The space groups do not fall into neat rows and columns, but their characteristics are nested throughout multidimensional trees. To make a coherent two-dimensional table the interconnectedness of the space groups had to be abandoned and instead two simplifying qualities were chosen. The 32 classical (tri-periodic) crystallographic point groups comprise one axis of the table. (Coincidentally, there are 32 elements in the rows of the periodic table containing the lanthanides and actinides.) The second dimension was chosen as the number of general positions of the space group that runs from the least symmetric groups (one general position in P1) to the most symmetric (192 in $Fm3m¯$ and subsequent five groups). Plotting point-group symmetry and Wyckoff multiplicity separates the crystal systems into colored fields, quite like metals, main-groups elements, etc., of the periodic table of the elements. The scheme is reproduced here (Fig. 3) because several space groups were placed in incorrect columns in the original.²⁴ 

In this design, the symmorphic space groups appear as the coordinates of two nonlinear axes that capture the point group symmetry and the order of the group, the multiplicity of general positions. A symmorphic group may be specified by operations acting on a common point. The related non-symmorphic groups were treated as “isotopes” of the symmorphic groups and are enumerated with a subscript. It was suggested that if the ITA were reduced to a single page, it might look like Fig. 3. This is surely no substitute for the ITA, but it could be an entree to the universe of the crystalline state. In any case, first one needs to be aware that something exists before ever hoping to understand what it means.

How might our periodic-like table of space groups be used in practice? Given a trigonal piezoelectric crystal indexed with hexagonal axes, it is quickly apparent that the choices are either P3 or P3m1, P31m, P3c1 or P31c. The latter two can be eliminated based on extinction conditions, leaving the enantiomorphous P3 and the nonenantiomorphous P3m1 and P31m, with the latter pair presenting a particularly subtle distinction. The periodic-like table could be a quick drill through the successive pages of the ITA.

Common objects may be used to illustrate the International Tables. To the best of our knowledge, this was attempted twice before, prior to the discovery of X-ray diffraction. William Barlow cut off the hands of baby dolls and suspended them in mahogany frames to support their internal symmetries.²⁵ 

Several dolls'-hand models survive at the British Natural History Museum.²⁶ Apparently, more than 200 models of this kind existed at one time. Constructing 230 mahogany armatures for dolls' hands would require removing the hands from approximately 2000 dolls to illustrate the characteristic 230 symmetries [Fig. 4(a)]. What an odd, macabre, and ingenious solution to the illustration of something so abstract.

In 1903, Harold Hinton gave a concise explanation of Arthur Schoenflies' enumeration of the space groups in English.²⁷ He selected a canonical asymmetric tetra-atomic “molecule” and began to illustrate how it would decorate the purported space groups. Hinton got through two illustrations [see, e.g., Fig. 4(b)]. This author has been aiming for all 230 using computer generated structures of a real asymmetric molecule, the carbon tetrahalide CFClBrI. The drawings [Fig. 4(c)] are not as artful or disciplined as those of the masterful David Goodsell (vide infra).

A table constructed in three dimensions is in the works (S. J. Whittaker, B. Kahr, unpublished). This would serve to unpack the compression of non-symmorphic groups. Perhaps the best use of the periodic table of space groups would be as a graphical interface to the International Tables. By clicking on the array of space groups, html code could call up the appropriate page the ITA. We aim to equip scientists at all levels while providing an immersive interaction with space groups for the general public.

The integration of small-molecule crystallography into chemistry education represents a pivotal step in making complex scientific concepts accessible to students across various educational levels. This educational initiative is designed to merge fundamental crystallography concepts with practical skills, enabling students to understand and apply crystallography in meaningful ways. A core principle of the crystallography education program at Harvard University is accessibility, ensuring that students, regardless of their background or resources, can engage deeply with structural science.

This educational strategy takes advantage of recent advancements in crystallography technology. By using sophisticated instruments and software, small-molecule single-crystal X-ray crystallography has been incorporated into undergraduate curricula and outreach programs, targeting both chemistry undergraduates and secondary school students. Instead of starting with a formal lecture on diffraction physics, novice learners are introduced to the field by inviting them to the crystallography lab.²⁸ Here, students can measure the crystals they bring, effectively learning through a “demo-experiment-lecture” approach. This strategy bridges crystallography concepts with practical application, enriching students' understanding and igniting their enthusiasm for structural science.

The program is thoughtfully structured to cater to different educational levels. For secondary school students, the focus is on creating engaging and interactive experiences. Students are encouraged to bring crystalline samples from everyday materials, such as cane sugar from a coffee shop (sucrose, CSD Refcode: SUCROS01), Epsom salt (magnesium sulfate heptahydrate, ICSD Number: ICSD16595), store-bought crystalline lemonade (citric acid, CSD Refcode: CITARC), and a crystal deposited on a wine cork (potassium bitartrate, CSD Refcode: QUJDIM, Fig. 5).²⁹ Using these relatable, real-world examples, students can gain an atomistic perspective of familiar substances. This not only demystifies the science but also encourages active participation in each step of a single-crystal X-ray diffraction experiment. The excitement is palpable when students see the three-dimensional models of their crystals, often sparking “wows” and “oohs.” This hands-on approach inspires the next generation by offering a glimpse into potential careers in crystallography and STEM fields.

For undergraduate students, the depth of engagement is increased. They bring samples from their current research projects, with the potential for these experiments to provide critical data needed for publication. In instances where a student's sample does not yield usable data, reliable commercial compounds, like bispyrazolone,³⁰ are used instead. This compound, which has a structure (CSD Refcode: QUJDOS) differing from its labeled proposal (Fig. 6), exemplifies why X-ray crystallography is considered the “gold standard” in determining molecular structures.³¹ 

The educational value extends beyond simply teaching students to solve chemistry problems; it also involves instilling an understanding of the nature of matter. Students who participate in this program come from a wide range of backgrounds, yet all engage with fundamental crystallography concepts. Through observational learning, e.g., selecting crystals, examining diffraction images, and visualizing structures, students grasp the essential concept that “a careful crystal structure determination is at best a measure of the precision of the fit of model used to the experimental data obtained.”³² This understanding prompts critical questions: “How can we improve the quality of experimental data, or enhance the refinement model to achieve better results?” This reflection process is crucial for students, highlighting the importance of techniques such as growing quality crystals, mounting well-diffracting samples, and correctly identifying atom types (Fig. 7).²⁸ 

Though initially a brief glimpse for many participants, the flexible approach of using hands-on activities to reinforce key concepts enables students to meaningfully connect basic yet important crystallography concepts with practical experience. Instructors unfamiliar with crystallography or institutions lacking specialized equipment can thus still provide a rich educational experience. Students find these laboratory interactions memorable and can apply their acquired knowledge and skills in future research endeavors.

This innovative program not only broadens students' understanding of crystallography but also stimulates a passion for scientific exploration and innovation. By continuing to evolve and expand, it promises to significantly contribute to the growth and sustainability of the scientific community, equipping students with the knowledge and skills necessary for future advancement in the field of structural science.³³ 

This section describes a project leveraged from hosting an international conference which established an on-going program of crystallography sci-comm activities in Australia and New Zealand. It was decided early in the project to aim for an audience of primary/elementary school aged students (aged 11 and below).

Many science communication initiatives are targeted at students aged 11+, with good reason. In most education systems this is when study becomes specialized, and hence engagement at this stage is critical to ensure the diversity of those entering scientific professions. However, many working scientists cite earlier inspired, often during primary/elementary school education before the age of 11, and hence there is a large potential for schemes to inspire the very baseline of scientific interest. Crystallography is foundational to science education in the classification and characterization of patterns. Students across the world are introduced to patterns at an early educational stage, often across the curriculum, especially in mathematics and art, in addition to the scientific disciplines. There is then an opportunity for the crystallographic community to link the fundamentals of our work to “patterns” to describe the wide application of our research to an oft overlooked audience.

Rural/regional communities are also often overlooked for science communication programs—especially as these can be challenging to reach given time and cost. Australia and New Zealand are particularly challenging for this, with regional populations living thousands of kilometers from urban centers who often miss out on science communication initiatives. A number of initiatives (for instance, Deadly Science, deadlyscience.org.au) are seeking to address this. The Society of Crystallographers in Australia and New Zealand (SCANZ) had previously realized that they have opportunities to reach geographically remote communities, as they routinely hold their Crystals meetings away from urban centers. A test event, “Crystals at the Caves,” was held in 2017³⁴ and the community decided to leverage the hosting of the 26th IUCr Congress in Melbourne as a way to grow this legacy.

The Bragg Your Pattern project (www.braggyourpattern.com) was established in the run up to the 2023 Melbourne IUCr Congress as part of the organization committee. The group was tasked with developing resources for a sci-comm event to be held during the Congress with a hope to also reach audiences in regional locations with these resources.

A “pattern competition” inspired by previous events run during the International Year of Crystallography in 2014³⁵ was held in the year before the Congress (2022). Entries were sought from students both under and over 11, under two categories: “I make a pattern” and “I see a pattern.” Some of the winning entries are shown in Fig. 8.

The competition was supported by lesson plan development, which linked the activity of making a pattern to parts of the Australian curriculum, as well as videos posted on the resources tab of the website. Additionally, the wider professional crystallographic community were encouraged to share their patterns through the #BraggYourPattern hashtag on social media - with these images reposted to inspire the students. The pattern competition activity had several benefits. It was cheap to run, requiring mostly a website to support it. It was geographically inclusive and allowed students from any region to enter. It also supplied beautiful images that could be used as an exhibit during our event at the IUCr Congress (Fig. 8). Furthermore, it facilitated the creation of a mailing list of teachers and parents to market the event at the Congress; this audience remained engaged through bimonthly newsletters featuring additional resources, such as content posted on the SCANZ YouTube channel (@crystalscanz).

The build up, and development of an email list through the pattern competition, led to a great sign up by schools and parents alike to the “Crystal-A-Con” event held during the Congress. There is a more extensive write up on the event available in the IUCr Newsletter.³⁶ Seven stations named after the crystal systems drew from established activities (such as the CCDC's crystal detectives³⁷ and the Sweet Crystallography activity¹) and newly-developed ones. Figure 9 demonstrates some of the activities that were part of the event.

The most ambitious activity was the attempt to build the world's largest diamond structure model, Fig. 10, which garnered support from both the visitors to Crystal-A-Con and also the delegates at the Congress. In fact, it proved to be a highly successful informal networking activity, and organizers of similar events are encouraged to consider trying something similar. The model also provided the seed for legacy activities, as after the Congress it was broken down into individual “Crystal Explorer Kits.” These kits, inspired by the successful Element Kit project (elementsets.net), are now being distributed to schools in regional Australia and New Zealand along with an accompanying teaching booklet explaining the science and what structures can be built with it. Overall feedback from the Crystal-A-Con event was extraordinarily positive, and it also provided an opportunity to introduce the volunteers who ran it (drawn from early-career researcher delegates to the Congress) to the experience of communicating crystallography to a very different audience.

Large international conferences, such as the IUCr Congress, are fantastic opportunities to develop resources for communicating science to the public. Such meetings often provide venues that are accessible to large groups of the public, a funding source for the events, a great line up of international researchers to share their work, and also early career researchers interested in skills training. Such events can also serve as a testing ground for new activities and the chance to widen the communication skills of the scientific community. Moreover, regular domestic scientific meetings, especially those held in non-urban centers, are also perfect catalysts for undertaking science communication events to reach audiences that are hard to reach.

The legacy of the Bragg Your Pattern project is that a standing SCANZ sci-comm committee has been formed, with funding to support regular sci-comm events as part of their meetings as well as the opportunity to try additional events and schemes as the opportunities arise. It is hoped that this undertaking will mean that awareness of crystallography and all the science it touches is enhanced in Australia and New Zealand.

Communicating scientific concepts in intuitive ways is crucial both inside and outside the scientific community.³⁸ Among researchers, making one's science more accessible has the potential of facilitating interdisciplinary collaborations. With increasingly specialized fields, the barrier to understanding the research of others can limit scientific exchange, and using visuals to facilitate the communication of complex data between scientists helps lower this barrier and encourages interdisciplinary research. Within a scientific discipline, creative approaches to science communication can also increase the visibility of one's own research. Memorable visuals paired with a scientific presentation helps others form an association with the work, making it easier to recall the presentation and its key findings later on. Depicting science in artistic ways can also be beneficial to the research progress itself. The process of translating complex findings into visuals encourages creative research ideas, as it drives us to examine the material from new angles, understand scientific data in a larger context, and ask unique scientific questions that may lead to creative experiments. Finally, this process hones the important skill of portraying the essence of a research story in a clear and concise manner––something that benefits all forms of science communication.

These communication approaches are even more impactful to the general public, especially in a world with shortening attention spans and a growing perceived barrier between the public and scientific knowledge. Increasing the accessibility of science not only has the potential to increase public trust in research but can spark curiosity and public interest. This is particularly crucial for science education. There are countless benefits of inspiring students to pursue careers in science, and approaches that go beyond standard classroom lessons have a great potential of sparking genuine fascination and curiosity. For example, fashion depicting microscopy images can highlight visually stunning cellular structures that catch the interest of those who may never have had the chance to see these images otherwise. In this way, visual science communication approaches can both increase the impact of discoveries and inspire our next generation of creative scientists.

While there are innumerable approaches one can take, this author (Mierzwa) explores the visual aspect of science communication by creating hand-drawn illustrations, science-themed fashion, and interactive media. Hand-drawn illustrations that incorporate visual metaphors are a powerful tool to convey complex biological concepts and mechanisms.³⁹ For example, combining abstract imagery with real scientific data to create metaphors that can be more easily associated with familiar concepts leads to a deeper understanding of the material and improves accessibility for increasingly complex scientific themes [Fig. 11(a)]. Visual metaphor is particularly effective in engaging multiple audiences with a single piece of artwork, as the overall concept can be designed to be meaningful to all viewers while references to specific details can be included for experts to appreciate. Applying science communication to fashion [Fig. 11(b)] is a strategy that has captivated the interest of both non-specialists and the general public. The beauty of scientific data, like microscopy images or protein structures, is the most useful approach that this author has found for sparking initial curiosity, as it tends to fascinate those who have never seen it. For example, wearing science fashion to public events spawns constant conversations about science, kindling interest in the research being depicted. The deepest learning impacts, however, can be elicited with interactive media. Biological processes are often dynamic, which is difficult to portray in static media. Creating interactive puzzles that represent real cellular processes, as this author has done with their video game Microscopya (microscopya.com), turns the complexity of these processes into engaging activities accessible to all ages [Fig. 11(c)].

How does one go about translating a set of complex scientific data into an intuitive visual? After researching the scientific background, this creative process begins by considering how the mechanisms at play may be portrayed through metaphor by contemplating whether specific figures or data are integral to understanding the story and noting interesting facts as well as potential ideas for wordplay. This is often the most challenging step, as it requires one to take a step back and highlight the key impact. For example, this author's illustration titled “Crocheting the Ribosome” depicts the findings from a research paper about the structural evolution of mitochondrial ribosomes⁴⁰ [Fig. 12(a)]. An examination of their structures across the phylogenetic tree revealed that increased variation during evolution of the mitoribosomes can create structural instabilities, which are patched by incorporating mt-tRNAs to allow rapid evolution. To illustrate these findings, this author used a crocheting metaphor to depict how the tRNA “string” is incorporated into the protein structure [Fig. 12(b)]. To highlight the scientific details, the crocheted structure blends into the protein structure of the ribosome, the fold of the tRNA is emphasized to make it easily recognizable from scientific literature and educational material, and the color of the yarn highlights the different components of the structure.

Combining visual metaphor with a variety of media is a powerful tool for interdisciplinary communication, complementing traditional figures, science outreach, as well as education.

The Molecule of the Month⁴¹ is a friendly introduction to the biomolecular structures archived at the RCSB Protein Data Bank.^42,43 Each installment includes an introduction to the structure and function of the molecule, a discussion of the relevance of the molecule to human health and welfare, and perhaps most importantly, suggestions for how visitors may view these structures and access further details. The Molecule of the Month is presented at PDB-101 (PDB101.RCSB.org), the outreach portal of the RCSB PDB, as part of a diverse collection of multi-modal outreach materials, including illustrations, videos, interactive animations, coloring activities, games, and full curricula.⁴⁴ 

Each installment of the Molecule of the Month builds on strong traditions of scientific communication to improve the comprehensibility of the molecular stories. Three principles in particular, guide authoring of each story. First, every effort is made to reduce technical jargon both in the text and the illustrations. The text is authored with a simple, common language approach that seeks to reduce the use of technical terms. The illustrations use a brightly colored, cartoony approach that focuses attention on the overall shape and interactions of the macromolecular subunits in each biomolecule, avoiding atomic details that are not relevant to the story being told.

Second, each installment is built around a contextual story, highlighting where the molecule acts and how it might be encountered in the reader's own life. As might be expected, many of these stories are connected to health, with topics such as insulin and diabetes, or oncogenes and cancer. Other story topics include biotechnology and nanotechnology, the foundational processes of life, molecular evolution, the biology of viruses, and exemplary topics in biomolecular structural solution. PDB-101 includes a comprehensive browser that allows search of the entire Molecule of the Month corpus based on these stories.

Third, whenever possible, Molecule of the Month stories show the processes of biomolecular structure and function. Biomolecules are often dynamic, forming assemblies and acting within functional pathways. For many topics, the PDB archive includes a rich collection of structures that explore different states within these processes, allowing, for example, illustration of multiple steps in the synthesis of a protein by ribosomes or multiple conformations involved in pumping of ions across membranes.

Surveys of the PDB-101 user community have revealed that half of visitors use the Molecule of the Month in their teaching. Anecdotal examples include widespread use of Molecule of the Month images in presentations and teaching activities built around the topics, for example, challenging students to choose a molecule and dig deeper, or posing a classroom-wide scavenger hunt.

PDB-101 and the Molecule of the Month, like the PDB archive,^45,46 is built around a strong commitment to free and open access of all materials. This has been important to streamlining the widest possible accessibility, use, and reuse of PDB-101 materials. The success of this approach is exemplified by examining usage statistics of the Molecule of the Month. The installment exploring hemoglobin,⁴⁷ presented over 20 years ago, is still the most highly accessed topic, and indeed, multiple columns such as collagen, insulin and catalase have shown similar wide and consistent usage (Fig. 13).

The growing number of scientific databases, such as the RCSB PDB providing access to more than 230 000 structures in the archive, poses a challenge for public comprehension. To address this, initiatives like Molecule of the Month, launched in 2000, provide accessible introductions to complex scientific content. The standards set at the beginning of the series continue today.⁴⁸ By using clear language and engaging visuals, these efforts make scientific concepts more approachable for general audiences. Open access plays a critical role in ensuring such resources are widely available, promoting inclusivity in scientific education. These resources also offer valuable opportunities for use in classrooms and other creative learning environments.

Structural biologists and other scientists can increase health equity by building trust in science and scientists through transparency and access. Being an inherently interdisciplinary field, the knowledge gained from structural biology builds the foundation to understand the development and treatment of all human diseases. While best known for revealing atomic, or angstrom-level, details of cellular processes, its impact extends far beyond molecular precision to community level impact. Structural biology research helps to define biological mechanisms for all diseases, and this knowledge can contribute to achieving a better understanding health inequities. A critical aspect of precision medicine is to develop designer treatments for genetic variants that confer human diseases. With advancements in genome sequencing, we have learned that some genetic variations, which encode for functional proteins, can significantly increase the risk of disease.⁴⁹ It is important to note these variants are not equal, in how they are represented, considered by scientists, and contribute to disease. Some genetic variants are specific to certain racial/ethnic groups, and if these are understudied it can contribute to health disparities.⁵⁰ This means that the protein variants produced by these genetic variants can be a source of differences in disease manifestation and ultimately a core cause of differences in treatment across varied populations. Studying the structural dynamics of these protein variants enables exploration of these structures that will aid in the design of more precise treatments that could alleviate these potential health disparities.

Access and exposure to structural biology resources can provide support for science education that fosters a better understanding of the molecular processes of disease mechanisms, drug development, and overall research and discovery. This in turn, can lead to more people understanding the research process and thereby taking advantage of treatments and vaccines. A clear picture of this was demonstrated in the COVID-19 pandemic. The COVID-19 pandemic highlighted the profound mistrust of science and medicine while simultaneously putting a spotlight on health inequities.^51–54 Fueled by the lack of transparency and an abundance of misinformation, vaccine uptake was dismal in many communities. Not trusting reliable sources of information on the basics of how to stop viral replication resulted in poorer health outcomes, especially in minoritized communities.^54,55 The Pew Research Center published a report stating that American's trust in science and scientists has declined significantly since the start of the COVID-19 pandemic.⁵⁶ Public trust in science and scientists is a cornerstone for society that is essential to address global challenges such as pandemics and other devastating diseases. This trust forms the foundation of public health policies and their implementation to maintain a healthy society. The loss of public trust can have far-reaching effects that could undermine significant efforts to improve overall health, and if not addressed, can result in lower life expectancy, especially for vulnerable populations.

One clear avenue for improving public trust is to ensure that there are ties between the communities in question and the scientific community, which is improved by broadening engagement in science. Expanding access to structural biology resources can enhance science education and increase transparency about drug development and disease manifestation and treatment. There are several ways to expand access, one of the most critically urgent avenues is to train a more diverse scientific workforce, particularly in structural biology. Training a diverse workforce that understands the challenges in communities impacted by health disparities and how structural biology provides a foundation for understanding these diseases is a promising goal.

Minority-Serving Institutions (MSIs) (for a full list see https://www.doi.gov/pmb/eeo/doi-minority-serving-institutions-program) and Historically Black Colleges and Universities (HBCUs) play a crucial role in fostering a robust workforce in Science, Technology, Engineering, and Mathematics (STEM). These vital American institutions are diverse yet primarily serve minority populations and have distinctive missions. The impact HBCUs/MSIs have on educating and training historically underrepresented students is substantial. For instance, HBCUs produce 25% of African American STEM graduates and are the leading source of African American students who go on to earn science and engineering doctorates.^57,58 HBCU attract diverse applicants and provide supportive learning environments with mentorship from relatable faculty members. As such, HBCUs are cornerstones in the development of the next generation of diverse STEM professionals.⁵⁷ As we strive for greater representation across all STEM fields, the continued support and recognition of HBCUs' contributions remain crucial. However, many HBCUs face challenges in providing advanced training in cutting-edge fields like structural biology due to limited resources and infrastructure.

HBCUs/MSIs need access to structural biology resources through new programs and grants, faculty recruitment as well as intentional bi-directional partnerships. The PDB archive of structural data has had a profound impact on society, particularly in the fields of biomedical research, pharmaceuticals, and biotechnology. The PDB is an invaluable educational tool that is widely used in academia to teach students about molecular biology, biochemistry, and structural biology. This repository established by dedicated researchers in the field continues to be indispensable in the quest to understand and improve the foundations of life. There are a variety of experimental techniques used to determine protein structures, such as X-ray and neutron crystallography, nuclear magnetic resonance (NMR), and cryogenic electron microscopy (cryoEM), with X-ray and cryoEM structures representing the major of recent PDB releases. Many scientists have established long and productive careers as structural biologists, and their discoveries have laid the foundation for significant advances in human health today. This is evident in the vast number of Nobel Prizes awarded in the field of Chemistry, Physics and Physiology or Medicine that have been awarded for achievements in structural biology and related research dating back to 1901. The most recent award for protein structure prediction and design owes much to the PDB. Overall, the estimated number of distinct proteins exceeds one hundred million. Each one has a unique three-dimensional structure that determines how it works in biology and hence, life. However, the structures of only a tiny fraction of the proteins in life are known and curated in the PDB. Of the >230 000 structures in the PDB (solved by all methods as of January 2025), only 2.7% are associated with MSI faculty and 0.01% are associated with HBCU faculty (Fig. 14, data from RCSB PDB). This is a critical barrier in the quest to discover novel treatments that can help alleviate the disease mechanism that confer increased risk for certain racial/ethnic groups.

The field of structural biology offers a unique platform to enhance science literacy and public confidence through its ability to demystify disease mechanisms and drug development. These are key components researchers can use to convey relevant information to communities at large. By resolving biological systems across scales and prioritizing transparency, structural biology bridges the gap between scientific discovery and societal benefit. This transformative field has the power to inspire public trust, address global health challenges, and promote equity in health outcomes worldwide.

The contributions of all presenters at the 2024 Transactions Symposium of the American Crystallographic Association: Structural Science Society highlight the innovative approaches that each have made toward advancing structural science education, outreach, and research applications.

The Cambridge Crystallographic Data Center has pioneered inclusive approaches to structural chemistry education which address the needs of diverse audiences from festivals to home learning. Practical demonstrations of X-ray powder diffraction emphasize how everyday materials can also engage learners in understanding crystallographic principles. The development of a periodic-like table of space groups bridges conceptual complexity and practical application, providing an accessible tool for researchers and educators. Efforts to make small-molecule crystallography accessible to students through experiential learning and problem-solving also supports the integration of crystallographic concepts into chemistry education. Further, outreach projects like the Bragg Your Pattern initiative and the Molecule of the Month series have demonstrated the power of visual communication and storytelling to broaden public engagement and understanding of structural science. Additionally, art-based science communication and reflections on the accessibility of structural biology have highlighted the importance of generating excitement and fostering public trust through open access to basic science.

Going forward, the continued integration of digital tools, interdisciplinary collaboration, and community-centered outreach holds potential for the future of structural science. Advancements in virtual and augmented reality, data visualization, and interactive learning platforms could further clarify fundamental structural biology concepts and continue to build community and excitement for structural science. Finally, continued efforts to link structural science with real-world applications will reinforce its role in addressing global challenges and building public trust.

The authors would also like to recognize: (a) Ilaria Gimondi, Andrew Peel, and Suzanna Ward, from the Cambridge Crystallographic Data Centre; (b) the other members of the Bragg Your Pattern team: Stuart R. Batten (Monash University), Rosemary J. Young (Australian Synchrotron), Bryce G. Mullens (Stony Brook University), Bronte A. Johnstone (Melbourne University), and Emily J. Furlong (Australian National University). B.E.M. would like to thank Matthew J. Cooney for help with drafting. C. Drummond is acknowledged for contributions to the updated periodic table of space groups. B.K. is grateful to Dr. Michael Kilgour (NYU) for generating the CIFs of CFClBrI. Christine M Phillips-Piro (Franklin & Marshall College) and Gabe Ladner (Scripps Research Institute) are acknowledged for their contributions to the Transactions Symposium.

RCSB PDB core operations (D.S.G. and C.Z.) are jointly funded by the National Science Foundation (DBI-2321666), U.S. Department of Energy (DE-SC0019749), National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health (R01GM133198). S.-L. Zheng is supported by the Major Research Instrumentation (MRI) Program of the National Science Foundation (NSF) under Award No. 2216066.

The authors have no conflicts to disclose.

Charles Bou-Nader: Writing – original draft (equal); Writing – review & editing (equal). Jamaine Davis: Visualization (equal); Writing – original draft (equal); Writing – review & editing (equal). Louise N. Dawe: Writing – original draft (equal); Writing – review & editing (equal). David S. Goodsell: Visualization (equal); Writing – original draft (equal). James Kaduk: Writing – original draft (equal). Bart Kahr: Visualization (equal); Writing – original draft (equal). Helen Maynard-Casely: Visualization (equal); Writing – original draft (equal). Brandon Q. Mercado: Writing – original draft (equal); Writing – review & editing (equal). Beata E. Mierzwa: Visualization (equal); Writing – original draft (equal). Olayinka Olatunji-Ojo: Visualization (equal); Writing – original draft (equal). Allen Oliver: Conceptualization (equal). Christine Zardecki: Project administration (equal); Writing – original draft (equal); Writing – review & editing (equal). Shao-Liang Zheng: Writing – original draft (equal).

Data sharing is not applicable to this article as no new data were created or analyzed in this study.