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.

In the program suite:
SHELXT extracts the Laue group, cell dimensions and types of element present , solves the structure using data expanded to space group P1, and then uses the P1 phases to find the space group.

SHELXS solves small (up to about 100 unique non-hydrogen atom) structures by direct methods. it is based on the classical tangent formula of Karle and Hauptman, but uses phase annealing and includes information from the weak reflections via the negative quartets.

etc. etc,-> refer to the SHELX home page

Licenses GNU Lesser General Public License 3.0
Categories Data analysis Crystallography Macromolecular Crystallography
Software Requirements -
Hardware Requirements -
Platforms Mac OS Linux Windows
Languages Fortran
Input Formats CIF
Output Formats CIF HKL
Contact email

On the central (rnice) cluster: The different SHELX executables are stored under /sware/exp/pxsoft/shelx/v201701/linux-x86_64/ and are callable like e.g. >shelxt (the other executable names are: anode, ciftab, shelxe, shelxpro, anode_mp, pdb2ins, shelxc, shelxd_mp, shelxl, shelxs, shredcif)

Refer also to this URL:

Documentation / Tutorials

Wikis and manuals Tutorials



Instruments ID23-1 (ESRF) ID23-2 (ESRF) ID29 (ESRF) ID30A-1 (ESRF) ID30A-3 (ESRF) ID30A-2 (ESRF) ID30B (ESRF)
This software is used at these institutes
No example datasets have been uploaded for this software.