Education and training in crystallographic science: quid porro?

Highlights of a structural biology workshop emphasizing protein crystal growth in microgravity.

In October 2010, the International Union of Crystallography published an open-access special issue of the Journal of Applied Crystallography, devoted to education and training in the field. While it is an exciting time for crystallographic science, with opportunities for new insights at the interface with other disciplines, it is a challenging time for crystallographic education and training. As crystallography has migrated from a research specialty to a technique employed by a broad community of (sometimes inexperienced) users, the present state of affairs in crystallographic science is not business as usual. The current generation of graduate students is largely ill-prepared to carry out the work, particularly in macromolecular crystallography.

Crystallography as a discipline is no longer well represented across the science curricula. Formal courses have all but disappeared from university course offerings, particularly in the United States, and, in many European universities, former departments of crystallography have been dedicated to other allegedly 'more modern' research fields. Crystallography has virtually disappeared from the geology curriculum.  The broadest practice of crystallography appears to in biology and allied fields, and excellent equipment is available in research groups. Yet, there is inadequate laboratory work associated with courses in biology and biochemistry, and course content concentrates primarily on structure model awareness or interpretation. The American Chemical Society, which provides United States university chemistry departments with curriculum guidelines and evaluation procedures for baccalaureate degree programs, revised its guidelines for undergraduate chemistry programs in 2008. Whereas the previous 2003 guidelines mention that having a diffractometer in a chemistry department is value added, the revised 2008 guidelines make no mention of diffraction or crystallography.

In 2006, the field of crystallography saw several high profile retractions of papers from the peer-reviewed literature due to a faulty protein structure model, the result of a software error. Thirteen protein structures, deemed fraudulent, have been retracted from the Protein Data Bank, with no evidence that experimental data were collected. Half of the structures in question were deposited without structure factors (which are necessary for structure validation), in violation of the rules of the journals and the funding agencies. In addition, a large number of small-molecule structures have been removed from the Cambridge Structural Database, demonstrated to be falsified. These actions involved manually altering cell constants and atom types, but depositing identical data sets. The papers reporting these alleged structures in fact do not describe anything structurally 'real'. Models are not data. The danger lies in ignoring chemical or biochemical results, which may be conventional in nature or unassuming, but nonetheless logically sound.

Sadly, such scientific erosion of trust is not limited to crystallography [1], and these activities raise disconcerting questions. Where does this leave publications that have cited these works and/or have based interpretations or proposed research on them? Where does this leave degrees granted based on these works? How are the people who work in the laboratories where these mistakes and frauds were committed involved/impacted? What role must we play as scientists, educators, trainers, and mentors to avert these issues?

Screen capture of a typical remote-access NX session showing multiple windows open, including BLU-ICE in the top left background, the MOSFLM graphical user interface on the bottom right, COOT at the top right and a WEB-ICE session in the left foreground.

Largely due to rapid technological advances in the field of modern crystallography, there appears to be a declining number of professional crystallographers, as well as a lack of sufficient education and training in crystallography for individuals who wish to understand and/or use crystallography in their hypothesis-driven research. The need for education and training in crystallographic science has led to the growth of and dependence on independently funded workshops and summer schools, aimed at post-baccalaureate audiences. We have seen also an increasing reliance on what were once considered non-traditional curricular resources such as web pages and online courses. However, the dynamic content, connectivity, and mobility of the 21st century web are being incorporated in education more and more, rapidly facilitating practice and collaboration where the static pages of the 1990s could not provide practical experience. Technology has also produced a significant paradigm shift, creating a new type of user of scientific facilities, the remote user. Cyber-enabling of instruments can facilitate collaboration, consultation and distributed expertise. Staff researchers could be incentivized and rewarded for assisting non-expert users.

The increased activity stimulated by new technological developments (detectors, sources, neutrons) will greatly enhance the need for many scientists and engineers to understand the new results, even if they are not directly in the field. Students today need a broader training, especially since most will undoubtedly work in industrial and government laboratories, where they could be much more helpful if they knew about the vast range of possibilities for information from scattering, such as small-angle studies, particle size, powder work, the specific usefulness of electrons and neutrons, surface studies and the new spectroscopies. The new pedagogy made possible by Web 3.0 can facilitate deeper understanding among those who use and consume crystallographic information in related fields, and enable those who teach crystallography to transmit the fascination and excitement of the field necessary to attract a future generation of professional crystallographers.

The IUCr hopes that the Journal of Applied Crystallography special issue sees wide readership, renewing an appreciation for crystallographic science, as well as energizing the scientific community to incorporate relevant elements of crystallographic science into its respective disciplines. Additional educational content is available to the scientific community from the IUCr website (http://www.iucr.org/education).  Moreover, some of the latest developments in crystallography training and education utilizing cyber-based/web-mediated tools will be reported during two symposia at the IUCr Congress and General Assembly in Madrid, Spain - 'Web based crystallography teaching: the use of modern communication methods to teach crystallography' and 'Application of crystal structure information in chemical education'.

[1] P. Balaram (2010) Scientific Publishing: Eroding Trust. Curr Sci. 98, 5-6.

Katherine Kantardjieff
Teaching and Education Editor, Journal of Applied Crystallography