26th Annual Meeting of the German Crystallographic Society (DGK)

5–8 March 2018 • Essen/Germany

26th Annual Meeting of the German Crystallographic Society (DGK)111

5–8 March 2018 • Essen/Germany

Congress details

Downloads

Print-File

Explanation of abstract topics

Over the past decades, crystallography has provided fascinating insights into the structure and function of macromolecules. Nevertheless, the method has known limitations, such as its limited ability to study molecular flexibility and dynamics. The aim of this microsymposium is to present current integrative approaches, were NMR, EPR-spectroscopy and small-angle scattering are used to complement crystallography and thereby achieve deeper insights into macromolecular structure, dynamics and function.

“Catalytic activity” as a molecular function is associated with 85000 of the 135000 structures deposited in the Protein Data Bank, reflecting the tremendous impact of structures on enzymology and vice versa of enzymes on structural biology. Apart from quantity, the quality of structural knowledge about enzymes has received another boost in recent years: third and fourth generation synchrotrons shift the resolution of enzyme structures into the atomic range, femtosecond crystallography based on free electron lasers enables radiation-damage free structure determination, cryo electron microscopy resolves mechanisms of large catalytic machineries, neutron diffraction localizes critical protons in catalytic sites. This session intends to reflect these and other exciting developments in structure-based enzymology. Contributions to the following sub-topics such as (i) catalytic and regulatory mechanisms of enzymes, (ii) structure-based design of enzymes and enzyme inhibitors, (iii) structural view on enzyme promiscuity and evolution or (iv) structures and functions of pseudoenzymes are particularly welcome.

Crystallography is an integral part of the drug discovery process in the pharmaceutical industry. It plays an important role in different phases from ‘lead discovery’ to ‘lead optimization’. During the lead discovery phase, crystallographic fragment screening can be used to discover novel binding fragments for important, but otherwise difficult to tackle targets. Fragment screen derived drugs have already entered the market proving the value of this technique. Other lead finding approaches, such as high throughput screening (HTS), can also be used to identify new compounds (hits). Detailed knowledge of the binding mode of these hits is of utmost importance for prioritizing hit lists as well as guiding computational chemistry efforts. In later phases of the drug discovery process many properties, such as selectivity or physicochemical parameters, have to be optimized. A detailed binding mode elucidated by crystallography may be key to the success of such optimization. In this microsymposium ‘success stories’ in the broad field of drug discovery will be presented.

The microsymposium will cover the development of new instrumentation and of new methods that support and facilitate sample preparation and delivery, as well as diffraction data collection and data processing. The developments may be implemented at either large scale facilities such as synchrotron sites or at laboratory settings in either academia or industry. Methods covered will be in the wider field of Structural Biology, ranging from small angle scattering, crystallography, cryo electron microscopy, spectroscopy and others. Contributions are invited for oral presentations and for posters.

Living cells employ nucleic acids for numerous fundamental and essential functions, ranging from permanent and transient storage of genetic information, via scaffolding and transport to facilitation of central molecular-biological processes. Virtually invariably, however, the functions of nucleic acids are only brought about upon their interaction with proteins. Understanding these functions and how the underlying molecular machinery fails to perform correctly in disease states, requires insights into their structural bases and dynamics at the atomic level. An ever growing arsenal of structural biological methods is now available to probe and elucidate the structures and dynamics of protein-nucleic acid complexes, including powerful diffraction, spectroscopic and microscopic techniques as well as biochemical approaches that can monitor structural features within cells and in a systems-wide manner. As a consequence, protein-nucleic acid interactions are being investigated on increasingly complex levels by integrative structural biological approaches. This microsymposium welcomes contributions that provide new insights into the functional structures and dynamics of protein-nucleic acid complexes or that explore new ways to study them.

The reaction of structure motifs to parameters like chemical composition, pressure or temperature is at the very heart of crystal chemistry. Solid state chemists and physicists as well as material scientists working in the field of crystallography are cordially invited to submit latest results to the joint micro-symposium of AK2 and AK19. We aim at providing a forum for presentation and discussion of recent findings in solid state crystal chemistry and surrounding fields.

The properties of most of today’s functional materials are widely defined by their crystal structures. Thus, structure property relations represent a strong motivation for scientists in the fields of solid state chemistry, advanced materials and condensed matter physics to study the underlying crystal structures. We cordially invite active groups to contribute latest results to an open forum for presentation and discussion.

Crystalline solids of very different flavour follow common trends: Chemical crystallographers are invited to submit their most interesting new structures to the joint microsymposia of AK6 and AK19. We are looking forward to combine crystallographic results from the realm of inorganic, organometallic and coordination chemistry to an intriguing synopsis of interdisciplinary trends in solid state chemistry.

Understanding the dynamics of materials has propelled non-ambient studies for the past decades to an overwhelming multitude of techniques and probes. The symposium covers the characterization of materials under working conditions by in-situ/operando methods. All analytical tools used in-situ such as diffraction or microscopy techniques as well as different spectroscopy methods can be discussed. The scientific topics and questions can range from crystallization studies to structure changes of a working battery.

The microsymposium will cover recent developments in methods and applications for the study of structural and electronic properties by the application of electron microscopy techniques. Contributions are cordially invited for oral presentations and for posters.

High resolution X-ray diffraction experiments at low temperature offer an experimental approach to the electron density. For this microsymposium we invite  experimental charge density studies on specific chemical systems or intermolecular interactions, and we expect to attract contributions which combine theoretical wave functions with experimental results. 

Complex crystalline materials include incommensurately modulated crystals, quasicrystals, periodic crystals with large supercells, high Z’ structures, non-stoichiometric compounds, composite structures and modular crystals. Properties of materials can depend on the complexity of the underlying crystal structures in an essential way. Examples are the electrical properties of incommensurate charge-density-wave (CDW) compounds, thermal conductivity of quasicrystals, and the favourable photovoltaic properties of perovskite-based modular crystals. To understand this relation and to explore the competing interactions in those compounds, an accurate crystal structure description is essential.

New possibilities in hardware and software are in the focus of this microsymposium. Contributions dealing with new data collection facilities, detection, data processing and analysis and with refinement methods beyond the classical Independent Atom Model for a wider user community are equally welcome.

The symposium covers the characterization of different types of growth related defects such as point defects, dislocations, stacking faults, or small and large angle grain boundaries. The analytical tools used for analysis are not limited to diffraction or microscopy methods, combination of methods and theoretical aspects are of interest. The influence of defects on the physical and chemical properties of a material should be addressed, as well as strategies how to avoid the formation of defects.

Modern powder diffraction and sophisticated total scattering techniques reveal a wealth of structural information on polycrystalline, disordered and amorphous materials over a wide range of length and time scales. The microsymposium is open to all contributions relevant to any field of powder diffraction and total scattering methods. This includes contributions with a focus on materials research as well as instrumental, analytical or software developments.

Many crystallographic studies related to hot topics in physics, chemistry, biology and material sciences benefit significantly from combining neutron scattering with other techniques. At the same time the landscape of neutron sources is going to change significantly within the next few years. The microsymposium "New developments in methods, instrumentation and applications in neutron scattering" is supposed to give an overview of the most recent exciting developments both in methods, instrumentation and applications using neutrons based on various examples.