Single crystal structure analysis software "SHELX"

Single crystal structure analysis software on Unipos website SHELX Page has been added.

SHELXIs a single crystal X-ray and neutron diffraction method for the determination of the crystal structure of small molecules (smallmolecular -SM) and macromolecules (macromolecular -MM), which was developed by George M. Sheldrick, Professor Emeritus Göttingen, University of Georg August, Germany. Is a program for
SHELX programs can be called from GUI such as shelXle, Olex2, Oscail, WinGX, hkl2map, CCP4I2, CCP4 online or from the command line of the terminal window. It is compatible with Linux, Windows and MacOSX.

SHELX isYou can use it free of charge for academic purposes, but you need to purchase a license for commercial use.

[Programs included in SHELX-2019]

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

SHELXS
– Classical direct methods for SM structure solutions.

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

PDB2INS
– Preparation of .ins and optionally .hkl files for macromolecular
refinement with SHELXL.
only the four character PDB code is required.In about 95% of cases
where the PDB deposit includes reflection data, a SHELXL refinement may
then be started without needing to change these files.

CIFTAB and Shred CIF
– 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.