1. Enabling Technology
PETRA IV will be the synchrotron radiation source with the highest spectral brightness worldwide, reaching the diffraction limit up to X-ray energies of about 10 keV. Due to the unique properties of the source, X-ray methods and techniques will be pushed to its limits and will gain significantly in performance.
The session will present and discuss current and future methods and techniques as well as their potential applications and opportunities in view of PETRA IV.
2. Structural Biology with X-rays (I & II)
In this session, we will collect ideas and proposals on how PETRA IV could enable new types of experiments exploiting X-ray diffraction and/or X-ray scattering in structural biology.
Possible topics in macromolecular crystallography include the use of much smaller crystals, using synchrotron beamlines for preparation of XFEL experiments, and conduct 4D or 5D type of experiments including time-resolved / multi-dimensional studies. The planned setups will also aim to retain an efficient and stable working environment for enhanced conventional crystallography including instrumental and computational automation to support this.
For small-angle X-ray scattering, PETRA IV will enable to access new time and spatial resolutions bridging the present gap between synchrotrons (msec) and XFELs (psec-fsec). The brilliance of PETRA IV will allow data collection from weakly scattering objects in the crucial us-ms range. The small, circular cross section of the PETRA IV beam will open up opportunities for novel sample environments and allow for new data collection strategies including overrunning the effects of radiation damage.
In the context of Structural Biology, it will be important to collect wishes of current and future users on Integrated Access modes including sample characterisation and/or data processing and evaluation. For all of the above, input from industrial users is specifically welcome.
Overall, the new technologies at PETRA IV will allow one to approach one of the key challenges for structural molecular biology by obtaining experimental observations that link molecular level events to the ‘macro-scale’ processes of biological systems at various temporal scales. The relevant opportunities will be discussed at the workshop.
Macromolecular crystallography, Time-resolved crystallography, Small-angle X-ray scattering (SAXS), and more
J. Hakanpää, T. Schneider, D. Svergun, M. Sprung, F. Westermeier
Soft matter and polymeric matters are both cornerstones of human society. Base materials stem from sustainable resources as well as synthetic routes. The range of applications ranges from functional coatings, packing and textiles to tools, claddings as well as health applications. Raw materials from sustainable resources can be transformed to partially replace synthetic polymers in future. Crucial for their application is the understanding of the nanostructure-function relationship on multiple time and length scales: From (sub-) microseconds to hundreds of seconds on relevant length scales under operating conditions. This requires a broad range of investigation methods. Scattering, diffraction and spectroscopic methods for synthesis and structural investigations up to multi-modal in situ investigations will be making use of the significant increase of the coherent fraction of PETRA IV. This will allow novel approaches for the investigation of dynamical processes of polymers and soft matter and to develop, understand and improve new and existing polymers. Thus, PETRA IV as the ultimate 3D X-ray microscope will help to tackle the challenges in polymer development in the upcoming decades.
Grazing-incidence small-angle X-ray scattering (GISAXS), Small-angle X-ray scattering (SAXS), X-ray diffraction (XRD), X-ray photon correlation spectroscopy (XPCS), and more
S. Roth, M. Etter, M. Sprung, F. Westermeier, S. Haas
5. Metals and Bio-Systems
Metals and other heavier elements play a crucial role in life. About 0.2% of the human body are metals heavier than Mg. Several proteins have one or more metals included in their structure as a functional centre, since several metals can change their nominal valence upon changes in the local structure. Some animals or bacteria assemble metal-based nano-particles with functionality. In order to understand the function of the metal-ion, it is essential to characterize its electronic and local structure, which can be done via hard x-ray spectroscopic methods like X-ray Absorption and Emission spectroscopy (XAS and XES) as well as Nuclear Resonance Scattering. These methods yield information on the nominal valence, local environment like type and distance of neighbouring atoms, and local symmetry.
PETRA IV will significantly improve experimental conditions in these research fields, since the high brightness will allow studying smaller strucutres with better spatial resolution, or samples with lower concentrations of the heavier elements than with present instruments. Expert talks within this session will present science cases and visions for instruments to be build at PETRA IV and their applications to the questions in the field of Metals and Bio-Systems.
X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES), Nuclear resonant scattering (NRS), and more
W. Caliebe, G. Falkenberg, I. Sergeev
6. Soft Matter Surfaces and Interfaces
The surfaces and interfaces of soft matter serve as fundamental building blocks for nature. Such systems include biomimetic and biological membrane systems, protein surfaces, liquid crystals, and many other liquid/liquid or liquid/vapour interfaces. They have in common a heterogenous mesoscopic order, high degree of fluctuation, and structural flexibility under weak forces. In addition, the interfacial region bares peculiar properties as different from the bulk, exhibiting e.g. additional ordering, anisotropic and altered dynamics, etc. These properties are not only often bases of their functionalities, but also are exploited for new medical and technological developments, e.g. from controllable drug delivery/release system using nanosheet wrapping, to novel nanomaterials growth methods from interfaces. The understanding requires mapping the surface structural features on a nanometer length scale, and also resolving the dynamic details in a broad time scale from milli- down to nanosecond.
Such studies will be possible by applying X-ray reflectivity and grazing incidence small / wide angle scattering with the more brilliant, highly coherent X‑ray beam at the future ultimate storage ring PETRA IV, in combination with surface X‑ray photon correlation spectroscopy and nanodiffraction, etc. Within this session we want to discuss the urgent scientific questions in the soft matter surfaces and interfacial systems, including vapour-liquid, liquid-liquid, and biomimetic and biological interfacial systems. In particular, we will discuss how these urgent questions can be answered by using PETRA IV and the instrumentation and beam parameters required.
X-ray reflectivity (XRR), Grazing-incidence small-angle X-ray scattering (GISAXS), Grazing-incidence wide-angle X-ray scattering (GIWAXS), Surface X-ray photon correlation spectroscopy (XPCS), nano X-ray diffraction (nano-XRD), and more
C. Shen, S. Roth, B. Murphy, F. Bertram, S. Techert
7. Biology, Biomedical and Biomaterials Research (I & II)
The Petra IV ultra-low-emittance synchrotron radiation source will be among the most versatile analytical tools to study the structure, dynamics and function of matter. Petra IV will generate beams that are close to the physical limits in terms of parallelism and smallest source size, with a highly coherent beam up to higher energies than currently available. This source will be ideal for 3d X-ray microscopy and imaging techniques to study biological processes and to answer the important medical and health related questions of today. Length scales from atomic dimensions to centimeters, and time scales down to and beyond the -microsecond regime will be available, allowing studies of molecules to molecular machines, to cells and finally to tissue and organisms in their healthy and diseased state. It will be possible to add a dynamic dimension to pure structural investigations to better understand the effects of external influences such as interactions with biomaterials, environmental stresses, mutations, drugs and the fate of drug delivery systems. Results will be accessible in realistic time scales and even high‑throughput investigations will be possible due to the unique quality of the Petra IV X-ray beam. The beam properties can deliver a wide spectrum of X-ray microscopy and imaging techniques attainable with unprecedented resolution and intensity, from nanofocused beams enabling ultrafast coherence nanoscale imaging, incorporation of X‑ray fluorescence and diffraction contrast and achieving highest spatial resolution using emerging scanning techniques such as ptychography, to beamlines with optical zoom capabilities for full‑field imaging of hierarchical systems. During specialist seminars within these sessions, the demands on the beamline design will be discussed to fully exploit the unique properties of PETRA IV, and the application of the world-leading PETRA IV facility to tackling pressing societal challenges in biomedicine will be illuminated.
X-ray diffraction (XRD), X-ray fluorescence (XRF), Ptychography, Full-field X-ray imaging, and more
K. Spiers, B. Struth, M. Sprung, T. Salditt, K. Bagschik, T. F. Keller, C. Krywka
8. CMWS Research on Soft Matter, Health and Life Science
The Centre for Molecular Water Science (CMWS) brings togehter key experts from different areas of water-related sciences with the common goal of achieving a detailed molecular understanding of water. This includes the dynamic processes in bulk water and at water interfaces, which are highly relevant for chemistry, biology, earth science, and the environment as well as for technology. The scope of the CMWS will range from studies of the fundamental properties of water to its role in real time chemical dynamics, biochemical and biological reactions. It will equally cover questions in geo- and astroscience, environmental and climate research and address the need for water-based energy technologies. The CMWS research agenda will generate the necessity for new experimental capabilites and will in particular benefit from future light sources such as PETRA IV. This session will address structure and dynamics of water in soft matter science and biology. Speacial attention will be paid on the role of water as a solvent and in confined geometries. Organization:
F. Lehmkühler, C. Goy, G. Grübel