BioCrys2008

Oeiras, Portugal, October 2008

The fourth BioCrys course on 'Fundamentals of modern methods in biocrystallography' was organized by Maria Arménia Carrondo (ITQB Oeiras, Portugal) and Thomas Schneider (EMBL Hamburg, Germany) It brought together 35 students from 15 countries and 19 tutors from 8 countries. The aim of the course was to teach the fundamental concepts of macromolecular crystallography to scientists in the early stage of their crystallographic career. Lectures and tutorials covered topics from the cooling of crystals to the validation of the final structural model. A cluster of 18 Linux computers was set up by Pedro Matias (ITQB, Portugal). Ed Hough (U. Tromsø, Norway) laid out the basics ofcrystallography in real and reciprocal space. Christoph Hermes (EMBLHamburg, Germany) gave an overview about the principles of X-ray sources and X-ray detectors and Elspeth Garman (Oxford U., UK) covered the practical side of crystal cooling and data collection. Kevin Cowtan (York U., UK) guided the students through the world of structure factors and how they relate to electron densities in his web-based tutorial (www.yorvic.york.ac.uk/~cowtan/sfapplet/sfintro.html). A tour of crystallographic resources on the world wide web was presented by Isabel Bento and Colin McVey (both ITQB, Portugal). The first two evenings started with ice-breaker sessions during which all participants gave 2-min presentations of their current work.

Strategic questions of data collection and both theoretical and practical aspects of data processing were addressed by Zbyszek Dauter (Argonne Nat. Lab., USA) and Andrew Leslie (MRC Cambridge, UK) and included practicals on integration and scaling of diffraction data. Gordon Leonard (ESRF Grenoble, France) gave an introduction to the use of anomalous scattering in macromolecular crystallography. The substructure solution process and MAD-phasing where covered by Thomas Schneider. Kevin Cowtan discussed the principles of the different density modification techniques used for phase improvement and Zbyszek Dauter explained SAD-phasing. Molecular Replacement was introduced by Gabor Bunkoczi (Cambridge U, UK). Carlos Frazão (ITQB,) described how the particular problems that one encounters with twinned crystals can be tackled.

The MIR-method was discussed and later practiced in a tutorial by Clemens Vonrhein (GlobalPhasing Cambridge, UK), Kevin Cowtan covered the use of maximum likelihood in crystallography. Various aspects of symmetry were covered in a two hour tutorial on 'How to read (and understand...) the International Tables' given by Zbyszek Dauter. Thomas Schneider lectured on refinement and the importance of taking into account model precision in the interpretation of structural data.

Automated model building and refinement were discussed both from a methodological and practical point of view by Anastassis Perrakis (NKI, The Netherlands). Gabor Bunkoczi demonstrated the use of PHASER for molecular replacement. Bernhard Lohkamp (Glasgow U., UK) taught the principles and practicalities of manual model building. The discussion of model building was complemented by an overview about the tools and concepts for assessing the correctness of a model by different validation criteria by Alekos Athanasiadis (ITQB). The course closed with a tutorial on model refinement and completion run by Isabel Bento and Daniele De Sanctis (ITQB).

Most days concluded with an evening lecture, about a current topic in structural biology and included lectures on HTP cloning and expression screening by (Nick Berrow, IRB, Spain), structure determination of 'Big guys' (Nuria Verdagauer, IRB), and a presentation on the preparation of proteins for crystallization byColin McVey.

The City Council of Oeiras invited all participants to dinner in Algés, where they had a hands on introduction to regional folk dancing.

The course was supported by the MAX-INF2 network (www.ccp4.ac.uk/maxinf,[RICA-CT-2004-505977]), the SPINE2-Complexes Integrated project (www.spine2.eu/SPINE2, LSHG-CT-2006-031220), the Support Action TEACH-SG (www.teach-sg.eu/TeachSG, LSSG-CT-2007-037198) and Fundação para a Ciência e Tecnologia (www.alfa.fct.mctes.pt/facc). We are grateful to the informatics staff of ITQB and EMBL Hamburg and Mafalda Mateus for administrative assistance.

Maria Arménia Carrondo and Thomas R. Schneider