Shelx Description

SHELX is a set of programs for crystal structure determination from single-crystal diffraction data. It was written by George Sheldrick. SHELX-97 combines previous components of SHELX into one package containing the following programs:

• SHELXS - Structure solution by Patterson and direct methods
• SHELXL (and SHELXH) - Structure refinement
• CIFTAB - Tables for publication via CIF format
• SHELXA - Post-absorption corrections
• SHELXPRO - Protein interface to SHELX
• SHELXWAT - Automatic water diving for macromolecules
• SHELXD - Structure solution for difficult problems (and location of anomalous scatterers)

The online manual for SHELX-97 is in PDF format. There is also a SHELX Homepage with links to tutorials and FAQs

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

To use SHELX-97 type:

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

and then one of the following: ciftab, shelxa, shelxh, shelxd, shelxl, shelxpro, shelxs, shelxwat

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