Shelx Description

SHELX is a set of programs for crystal structure determination from single-crystal diffraction data. It was written by George Sheldrick. SHELX-2013 combines previous components of SHELX into one package containing the following programs:

• CIFTAB - Tables for publication via CIF format
• SHELXC- Simple and Fast method to setup files for SHELXD and SHELXE
• SHELXD - Structure solution for difficult problems (and heavy atom location)
• SHELXE -Phasing and Density Modification
• SHELXS - Structure solution by classical direct methods
• SHELXL - SM and MM Structure refinement
• AnoDe - MM anomalous density maps

The online manual for SHELX-97 is available in PDF format, though many things have changed for SHELX-2013. There is also a SHELX Homepage with links to current documentation, tutorials and FAQs

The input files for the examples in the online manual are in /srv/local/shelx97-2/egs/.

aca2000.doc - MSWord format notes distributed at the SHELX Workshop at the ACA2000 Meeting. Dated but contains background information to the use of SHELXD for ab initio structure solution and location of anomalous scatterers in MAD experiments etc., as well as advice on refining macromolecules with SHELXL.

shelx-de.pdf has instructions for using the new programs SHELXD and SHELXE (not yet included in the other versions of the manual)

sfac.dsp is a table of f', f" and linear absorption coefficients for most elements as a function of wavelength; useful for planning SAD and MAD experiments and refinement against Laue data.

To use SHELX type:

setup shelx (or source /srv/local/setup/shelx.set)

and then one of the following: ciftab, shelxc, shelxd, shelxe, shelxl, shelxs, anodet

For a demo of shelxl, in a directory you have write permission, do the following:

     cp /srv/local/shelx97-2/egs/ags4.ins .
     cp /srv/local/shelx97-2/egs/ags4.hkl .
     shelxl ags4.ins 

And then inspect the *.lst file.

The "parameter file" for proteins is available separately. New RNA and DNA dictionary files are also available.

Please Note: If you publish a figure using this program please cite the following:

G.M. Seldrick, Acta Crystallogr., A46 (1990) 467-473