Program
IUCr Workshops Aug 5

The workshop is intended as a basic introduction to aperiodic crystals for people who are familiar with crystallographic concepts, but without prior knowledge or experience in aperiodic crystals. The aim of the workshop would be to introduce the basic notions, terminology, and concepts as well as survey the relevant physical and chemical systems, experimental tools, open questions, etc. associated with aperiodic crystals. This should allow the participants to then attend the Congress Microsymposia sponsored by the Commission on Aperiodic Crystals and enhance their understanding of the science.
Program (pdf) ...

A one-day, free Tutorial Workshop on XAFS titled "IUCr 2014 XAFS Tutorial for crystallographers and beginners" will be held on August 5, 2014, in Montreal as a satellite event for the XXIII International Congress and General Assembly of the International Union of Crystallography (IUCr2014, Montreal, August 6-14, 2014). This workshop is organized by the IUCr XAFS Commission and the International X-ray Absorption Society. The first IUCr XAFS Tutorial was organized by Prof. K. Asakura in Tsukuba (Japan) before the main IUCr Congress in Osaka (IUCr2008). The second was organised by Prof. I. Ascone in Madrid (Spain) before the main IUCr Congress in Madrid (IUCr2011).
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This workshop aims at demonstrating the capabilities of and the different types of crystal structure prediction possible with the USPEX code (http://uspex.stonybrook.edu), the most widely used tool in the field of crystal structure prediction. The topics covered will be of interest to computational crystallographers, experimentalists, materials scientists, high-pressure crystallographers, pharma researchers, etc. After reviewing the basic capabilities, we will have time to solve 1-2 problems brought in by the participants. Bring your own laptop!

With the LCLS and SACLA X-ray Free Electron Laser (XFEL) facilities at SLAC and Spring-8 in full user operation, and new XFEL sources under construction in Germany, Switzerland and South Korea, these new generation photon sources are poised to make major contributions in a number of research fields, and in crystallography in particular. However the style, scale and level of investment in experiments carried out at XFEL facilities are significantly different to the storage ring based synchrotron light sources that most are familiar with. The aim of this workshop is to introduce congress participants to the new capabilities of the XFEL sources, and to provide information and advice on how best to carry out a successful XFEL experiment. Topics covered will include:

• Fundamentals of Free Electron Laser sources and the properties of XFEL photon beams
• An overview of new science opportunities
• New techniques being pioneered at XFEL Facilities with an emphasis on crystallography, eg nano-crystallography, serial femto-second crystallography
• How to prepare crystals for XFEL data collection
• The state of play of crystallographic data analysis

Small Molecule Applications (Chairs RHI and GS):
George Sheldrick - Introduction to SHELX, structure solution with the new SHELXT.
Regine Herbst-Irmer - Twinning.
Simon Parsons - Absolute structure determination.
Peter Mueller - Small molecule refinement and handling disorder.
Ton Spek - CIF, PLATON and structure validation.
Christian Huebschle - Refinement using the shelXle GUI.

The workshop will be divided into two half-day workshops (WK-06a, WK-06b), one for small molecule applications and one for macromolecules. In the small molecule part, a new structure solution program (SHELXT) will be released. New features of the refinement program SHELXL will be discussed, together with presentations on structure validation (CheckCIF), disordered and twinned structures, restraints and constraints for refining difficult structures, the state of the art in absolute structure determination, the controversial 'squeeze' procedure and the shelXle GUI for running SHELXL.  Participants are encouraged to come to both. 

See http://shelx.uni-ac.gwdg.de/SHELX/workshops.php

Macromolecular Applications (Chairs IU and GS):
George Sheldrick - Introduction to macromolecular phasing with SHELX.
Thomas Schneider - Data quality criteria and the hkl2map GUI.
Andrea Thorn - Extension and validation of MR models, ANODE.
Isabel Uson - ARCIMBOLDO and BORGES for solving macromoleculesab initio.
Tim Gruene - SHELX refinement against X-ray and neutron data.
Paul Emsley - Coot for SHELX users.

The workshop will be divided into two half-day workshops (WK-06a, WK-06b), one for small molecule applications and one for macromolecules. . . . In the macromolecular part, we will concentrate on experimental phasing using SHELXC/D/E, the hkl2map GUI, the ARCIMBOLDO program for ab initio structure solution, structure expansion from small fragments using SHELXE and refinement against neutron data using SHELXL.  Participants are encouraged to come to both.

See http://shelx.uni-ac.gwdg.de/SHELX/workshops.php

OLEX2 is an actively developed graphics program for structural solution and refinement. The workshop aims to introduce a number of advanced structure refinement features available in OLEX2 to a wide audience. The workshop will introduce a typical OLEX2 workflow followed by several in-depth examples of how non-routine structures may be refined. Particular attention will be paid to refinement of disordered structures and what advantages OLEX2 offers in handling them. The participants will be immediately given an opportunity to test these procedures and apply their new skills on provided problem structures. Six OLEX2 experts will be present to guide the participants. The audience will be shown how OLEX2 takes advantage of underutilized but extremely useful features of SHELX and an alternative to the popular SQUEEZE routine of PLATON. A special presentation on the molecular graphics features of OLEX2 is also planned. A powerful approach to generating comprehensive CIF files based on all experimental information available from the beginning of the experiment to the final stages of the refinement will be demonstrated. The benefit to the crystallographic community is an improved ability to model many types of disordered structures in a facile fashion. At the OLEX2 workshop in Boston in 2012 we had three instructors for 41 participants. We propose to have six instructors for 100 participants; this is a similar and sufficient ratio and our experience shows that expert attendees provide help to novices. However, if the number of attendees increases we will be able to recruit additional instructors.

Outline
A half-day workshop is planned (essentially all hands-on instruction).  The breakout sessions will be used to give individual participants, or groups of participants, the opportunity to gain hands-on experience with each of the three programs. The final structure of the breakout sessions will depend on the number of participants, the number of instructors for each program, and how many participants bring their own data. Canned data for each program will be available.