Getting the best from your structural data: beyond black boxes

Date: 18-Sep-2013 2:00 CEST to -

Contact: Jean Cavarelli


An Instruct supported course

The course is intended primarily for post-doctoral researchers and Ph.D. students in structural biology. The goal is that the participants improve their theoretical background and gain hands-on experience in the structure determination of “difficult macromolecules” by singlecrystal X-ray crystallography. The course will cover state-of-the-art methodology for data processing with emphasis on integration of different methods to solve structures of macromolecular complexes and ‘difficult’ targets. More precisely, the course will address two aspects:

- X-ray diffraction; data processing (from frames to deposited model)
- Integration of X-ray crystallography, Cryo-Electron Microscopy and Small Angle Xray scattering in structural biology

Modern structural biology is based on complicated algorithms, nowadays realized in the form of computer programs with user-friendly interfaces and therefore easy to use. The aim of the course is to open several powerful “black boxes” to provide guidelines and highlight “decision points” where the human brain remains crucial in challenging projects. Practical training will be provided for crystal X-ray data processing (XDS, MOSFLM, HKL3000), structure solving, and refinement (BUSTER). Data collection and processing of solution structures by SAXS will be available using The home Lab BioSAXS. Integration with Cryo- EM will include a visit and “in situ” demonstration.

The course is aimed at participants with at least one year’s relevant experience in 3D-structure determination of macromolecules (X-ray diffraction, SAXS, cryo-microscopy). By the end of the course, participants will have a deeper understanding of the algorithms behind these “black boxes” and will have received a comprehensive introduction to the integration of these three methods and technologies.

Participants will be encouraged to bring the own X-ray data and samples. Data collection and processing of solution structure by SAXS will be available using the home lab BioSAXS. Cryo-EM reconstruction and integration with high resolution X-ray models will be provided in a practical session on several examples.

This workshop forms part of the Instruct Training Course Programme 2013.

Course content:

The courses will cover theoretical and practical aspect of:
1/ X-ray data processing (diffraction and SAXS)
2/ Phasing, refinement and validation of structures
3/ Crystal model and data quality
4/ Integration of data from different experimental sources (X-ray diffraction and diffusion, cryo-microscopy), structure prediction to solve difficult problem (macromolecule reticent to crystallization, large complexes).

This training course will contain full lectures and practical sessions. Full classes will be done in the morning sessions and practical will be organized each afternoon in subgroups that will be rotating (3 topics).


Invited speakers and tutors

Gérard Bricogne, Andrew Sharff, Oliver Smart, Clemens Vonrhein, Global Phasing Ltd, Cambridge, UK

Jean Cavarelli, IGBMC, France

Zbigniew Dauter, Center for Cancer Researc, Argonne, USA

Kay Diederichs, University of Konstanz, Germany

Bruno Klaholz, IGBMC, France

Wladek Minor, University of Virginia, USA

Vincent Olieric, PSI, Villigen, Switzerland

Zbyszek Otwinowki, UTSouthwestern Medical Center, USA

Alexander Popov, ESRF, France

Harry Powell, MRC, UK

Dmitri Svergun, EMBL, Hambourg, Germany

Thomas Terwilliger, LosAlamos, USA

Andrew Thompson, Soleil, Orsay, France

Alexander Urshumtsev, Université de Nancy, France


Registration :

Registration deadline is 28th June 2013