WK.05  SHELX Workshop


Part A:  Small Molecular and Solid State Chemistry - morning session

Part B:  Macromolecules - afternoon session


SHELX is a set of programs for the determination of small (SM) and macromolecular (MM) crystal structures by single crystal X-ray and neutron diffraction. These stand-alone executables require NO libraries, extra files or environment variables. They are compatible with all modern versions of Linux, Windows and MacOSX, and are free for academic use. For-profit users are expected to pay a licence fee that covers development and support for all users.

The programs may be called from a GUI such as shelXle, Olex2, Oscail or WinGX (SM refinement) or hkl2map (MM phasing), or from a command line in a terminal window (for Windows, this is called Command Prompt and may be found in Accessories). Several of the programs output an instruction summary if called without a filename. SHELX-2015 contains the following programs:


SHELXT - New small molecule (SM) structure solution program.

SHELXS - Classical direct methods for SM structure solution.

SHELXL - SM and MM refinement, more or less compatible with SHELX76 and SHELXL-97.

CIFTAB and ShredCIF - editing and processing SM CIF files from SHELXL.

SHELXC, SHELXD and SHELXE - MM phasing. SHELXD is also useful for SM direct methods.

AnoDe - preparation and analysis of MM anomalous density maps.


The workshops are not intended for complete beginners, rather for those who have already collected one or two datasets but would like to gain more experience at solving and refining structures. The small molecule and solid state workshop will emphasize the handling of problems such as twinning and disorder, the macromolecular workshop will be more about the various ways of getting from the experimental data to a model that can be refined. Previous SHELX experience is not essential but would be useful. The SHELX programs are often used by interfaces such as Olex2, WinGX or Apex2 for small molecules and beamline pipelines for macromolecules, so you may have used them without realizing it!

Participants may register for one or both session. The cost of each session is $25 for students and postdocs and $50 for all others.


For more information:    http://shelx.uni-ac.gwdg.de/SHELX/workshops.php 

Organized by:

Chair: George Sheldrick, Göttingen, Germany
Co-Chair: Jens Lübben, Düsseldorf, Germany