One week to register - registration for the CCP4 study weekend is closing by 13th December.
CCP4 study weekend, Nottingham, Saturday 4th and Sunday 5th January 2014 More than half of the deposited structures in the PDB are oligomeric, and about three quarters are annotated with ligands. This provides a strong motivation for the CCP4 users to understand what methods can be used to complement structure analysis and to learn how complementary techniques can be helpful in structure determination. The study weekend is organized in six thematic sessions with an introduction by the chair, two talks covering the background / methods, and up to two short application talks. Session 1 – Biophysics Topics: information on the oligomeric state in solution helps molecular replacement and explains the assembly state found in the crystal; study of molecular interactions between macromolecules in complexes or with ligands help crystallization and add quantitative data; spectroscopic signatures allow determining chemical structures of ligands and reaction adducts; the session also provides a foundation in data analysis. Michael Hough (University of Essex) Introduction: Biophysical techniques and crystallography Huaying Zhao (NIH Bethesda) Method: Biophysical methods for the analysis of protein oligomeric states and complex sizes in solution, Ehmke Pohl (Durham University) Application: Protein-ligand interactions investigated by ITC, SPR and DPI (Dual Polarisation Interferometry) Florian Dworkowski (SLS) Method: Analysis of in crystallo spectroscopic data at synchrotron beamlines using the SLS-APE toolbox, Antoine Royant (ESRF) Application: The cryobench setup – challenges and successes Session 2 – SAXS Topics: in-solution information on the molecular envelope and the oligomeric state helps structure determination and can be added to the knowledge from the X-ray structure; assess conformational space of multi-domain proteins or multi-protein complexes; the problem of data interpretation and uniqueness of model prediction will be discussed. Edward Snell (Hauptman-Woodward Institute) Introduction: Practicing Safe SAXS Javier Pérez (Soleil) Method: SAXS - from macromolecules to macromolecular assemblies to membrane proteins Frank Gabel (IBS Grenoble) Method: The uniqueness of model predictions in hybrid SAXS techniques Adam Round (ESRF) Application: BioSAXS - automated data collection and processing pipeline Session 3 - New Mounts Topics: introduction of crystal manipulation techniques, e.g. to optimise soaks with drugs or to get time resolution in enzymatic reactions; discussion of the level of automation possible; integration of on-line techniques; time resolution using SFX/XFEL techniques; the potential of RT data collection (in situ). Frank von Delft (Diamond/Oxford) Introduction: Compounds into crystals, and crystals into beams Alex Soares (BNL) Method: Mix and grow - growing crystals and fragments directly on data collection micro-meshes Florent Cipriani (EMBL) Method: Integration of complementary instrumentation in high throughput beamlines (tbc) Applicaton: Significance of X-fel mounting techniques for synchrotron beamlines Robin Owen (Diamond) Applicaton: Establishing in situ diffraction as a structure determination technique Session 4 - EM Topics: complementarities and cross-talk between X-ray and EM structure determinations; determination of structures with EM methods and EM structure refinement; use of EM in study of macromolecular complexes; adding in the dynamic picture in large complexes and bridging the scales to biology. Helen Saibil (Birkbeck) Introduction: Use of combined EM and x-ray analysis in structure determination Elena Orlova (Birkbeck) Method: Analysis of Heterogeneous Macromolecular complexes Werner Kühlbrandt (MPI Frankfurt) Method: What X-rays cannot do: single-particle imaging, molecular tomography and the dawn of high-resolution cryo-EM Alan Brown (MRC Cambridge) Application: Utilising crystallographic tools for the interpretation of high-resolution EM data Session 5 - Protein Dynamics Topics: interpretation of X-ray data with dynamic structure; domain or hinge movement; simulation (CCPBioSim); NMR and molecular dynamics (CCPN); Electron Paramagnetic Resonance spectroscopy. Arwen Pearson (Leeds) Introduction: Narrowing the gap between experiment and simulation John Christodoulou (UCL) Method: Dynamics, disorder and metastability – what we do not see in crystal structures: some insights from NMR spectroscopy Fraser MacMillan (UEA) Method: Electron paramagnetic resonance and shifting distances in macromolecular assemblies (EPR/PELDOR) Sarah Harris (Leeds) Application: Domain motions/hinges in meso-scale simulations Session 6 - Drug Design Topics: Exploration of binding pockets in 3D structures; NMR in the assessment of ligand binding and in screening; combination with biophysical analysis; fitting of ligands and ligand databases. Dave Brown (Kent) Introduction: The link between industry and academia in drug design Glyn Williams (Astex) Method: What makes a good binder, an NMR perspective Judit Debreczeni (Astra Zeneca) Method: Search and identification of binding pockets and screening in drug design Martin Noble (Newcastle) Summary: complementing and completing crystallographic structure analysis
