SHELX

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SHELX
Basic data

developer George M. Sheldrick
Publishing year 1997-2019
Current  version SHELX-2019
operating system Windows , Linux , macOS
programming language Fortran
category Structure solution, structure refinement
http://shelx.uni-goettingen.de/

SHELX is a program package by George M. Sheldrick for the analysis and evaluation of crystal structure data of molecular compounds and macromolecules. The program package can process measurement data obtained by diffraction of monochromatic X-rays or neutron radiation on single crystals. Several executable programs ("stand-alone executables") are available. These are compatible with all modern versions of Linux , Windows and MacOSX . The use of the software is free for academic institutions. Commercial companies have to pay a usage fee.

Overview

The individual programs can be called up from graphical user interfaces such as shelXle , Olex2, Oscail or WinGX. Alternatively, the programs can be called from the command line.

SHELX-2019 contains the following programs:

  • SHELXT - is used to solve molecular structures.
  • SHELXS - contains the classic direct methods for solving molecular structures.
  • SHELXL - is used to refine molecular structures.
  • PDB2INS - generates input files for the refinement of macromolecules with SHELXL.
  • CIFTAB and ShredCIF - allow editing and processing of CIF files.
  • SHELXC, SHELXD and SHELXE - process structural data of macromolecules.
  • AnoDe - enables the analysis of density maps of macromolecules.

Program architecture

The programs are programmed in FORTRAN. Since the year 2000, parallelized program versions have been developed.

literature

  • GM Sheldrick: A short history of SHELX , Acta Cryst. A64 (2008) pp. 112-122; doi.org/10.1107/S0108767307043930 .
  • GM Sheldrick: Crystal structure refinement with SHELXL, Acta Cryst . C71 (2015) pp. 3-8; d oi.org/10.1107/S2053229614024218 .
  • P. Müller, R. Herbst-irmer, AL Spek, TR Schneider: Crystal Structure Refinement: A Crystallographer's Guide to SHELXL (International Union of Crystallography Texts on Crystallography, Volume 19) (English) Hardcover - June 30, 2006, ISBN 978 -0-19-857076-9 .

Individual evidence

  1. ↑ The SHELX homepage. Retrieved July 22, 2020 .
  2. ↑ SHELX wikis and manuals. Retrieved July 22, 2020 .
  3. ↑ George M. Sheldrick: SHELXT - Integrated space-group and crystal-structure determination . In: Acta Crystallographica Section A Foundations and Advances . tape 71 , no. 1 , January 1, 2015, ISSN  2053-2733 , p. 3-8 , doi : 10.1107 / S2053273314026370 .
  4. ↑ George M. Sheldrick: Crystal structure refinement with SHELXL . In: Acta Crystallographica Section C Structural Chemistry . tape 71 , no. 1 , January 1, 2015, ISSN  2053-2296 , p. 3-8 , doi : 10.1107 / S2053229614024218 .
  5. ↑ Anna V. Lübben, George M. Sheldrick: PDB2INS: bridging the gap between small-molecule and macromolecular refinement . In: Journal of Applied Crystallography . tape 52 , no. 3 , June 1, 2019, ISSN  1600-5767 , p. 669-673 , doi : 10.1107 / S1600576719005478 .
  6. ↑ Andrea Thorn, George M. Sheldrick: Extending molecular replacement solutions with SHELXE . In: Acta Crystallographica Section D Biological Crystallography . tape 69 , no. 11 , November 1, 2013, ISSN  0907-4449 , p. 2251-2256 , doi : 10.1107 / S0907444913027534 .
  7. ^ GM Sheldrick: Some algorithms used in SHELX. (PDF) Retrieved July 22, 2020 .
  8. ^ GM Sheldrick: Programs for multiple CPU computers. (PDF) Retrieved July 22, 2020 .
  9. ↑ Kay Diederichs: Computing in macromolecular crystallography using a parallel architecture . In: Journal of Applied Crystallography . tape 33 , no. 4 , 2000, ISSN  1600-5767 , p. 1154-1161 , doi : 10.1107 / S002188980000697X .