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Vorlage:Infobox software

SHELX is computer software for the solution and refinement of crystal structures by single crystal X-ray and neutron diffraction.[1] George M. Sheldrick has developed SHELX.[2] He deveolops the software still further. Users from Academia can download the SHELX programs for free after registration.[3] Users from for-profit organisations are expected to pay a licence fee that covers costs for development and support of the software.

Overview

The SHELX software consists of several programs, which are listed below. The programs are distributed as standalone executables and are running on Linux, Windows and MacOSX. The programs may be called from a command line in a terminal window. Alternatively they may be used from a GUI such as ShelXle[4], Olex2, WinGX.

The following programs are included in SHELX-2019:[5]

  • SHELXT - this is the program for the solution of small molecule structures.[6]
  • SHELXS - contains the classical direct methods for small molecule structure solution.
  • SHELXL - allows the refinement of crystal structures, it is compatible with SHELX76 and SHELXL-97.[2][7]
  • PDB2INS - is used for the preparation of .ins and .hkl files for the refinement of macromolecules with SHELXL.[8]
  • CIFTAB and ShredCIF - allow the processing and editing of CIF files from SHELXL.
  • SHELXC, SHELXD and SHELXE - are used for the phasing of macromolecules.[9] SHELXD may also be used for direct methods of small molecules.
  • AnoDe - is useful for the analysis and preparation of anomalous density maps of macromolecules.

Program architecture

The programs are written in FORTRAN.[10] There have been developed parallelised program versions since 2000.[11][12]

Literature

  • G. M. Sheldrick: A short history of SHELX, Acta Cryst. A64 (2008) S. 112–122; doi.org/10.1107/S0108767307043930.
  • G. M. Sheldrick: Crystal structure refinement with SHELXL, Acta Cryst. C71 (2015) S. 3–8; doi.org/10.1107/S2053229614024218.
  • P. Müller, R. Herbst-irmer, A. L. Spek, T. R. Schneider: Crystal Structure Refinement: A Crystallographer's Guide to SHELXL (International Union of Crystallography Texts on Crystallography, Band 19) (englisch) Hardcover – 30. Juni 2006, ISBN 978-0-19-857076-9.

Einzelnachweise

  1. ↑ George Sheldrick: The SHELX homepage. Abgerufen am 7. Februar 2021.
  2. ↑ a b George M. Sheldrick: A short history of SHELX. In: Acta Crystallographica Section A. 64, Nr. 1, 21 December 2007, S. 112–122. bibcode:2008AcCrA..64..112S. doi:10.1107/S0108767307043930. PMID 18156677.
  3. ↑ The SHELX homepage. In: shelx.uni-goettingen.de . Abgerufen am 6. September 2016.
  4. ↑ Christian B. Hübschle, George M. Sheldrick, Birger Dittrich: ShelXle: a Qt graphical user interface for SHELXL. In: Journal of Applied Crystallography. 44, Nr. 6, 12. November 2011, S. 1281–1284. doi:10.1107/S0021889811043202. PMID 22477785. PMC 3246833 (freier Volltext).
  5. ↑ SHELX wikis and manuals. Abgerufen am 7. Februar 2021.
  6. ↑ George M. Sheldrick: SHELXT – Integrated space-group and crystal-structure determination. In: Acta Crystallographica Section A Foundations and Advances. Band 71, Nr. 1, 1. Januar 2015, ISSN 2053-2733, S. 3–8, doi:10.1107/S2053273314026370 (iucr.org [abgerufen am 7. Februar 2021]).
  7. ↑ George M. Sheldrick: Crystal structure refinement with SHELXL. In: Acta Crystallographica Section C Structural Chemistry. Band 71, Nr. 1, 1. Januar 2015, ISSN 2053-2296, S. 3–8, doi:10.1107/S2053229614024218, PMID 25567568, PMC 4294323 (freier Volltext) – (iucr.org [abgerufen am 7. Februar 2021]).
  8. ↑ Anna V. Lübben, George M. Sheldrick: PDB2INS : bridging the gap between small-molecule and macromolecular refinement. In: Journal of Applied Crystallography. Band 52, Nr. 3, 1. Juni 2019, ISSN 1600-5767, S. 669–673, doi:10.1107/S1600576719005478 (iucr.org [abgerufen am 7. Februar 2021]).
  9. ↑ Andrea Thorn, George M. Sheldrick: Extending molecular-replacement solutions with SHELXE. In: Acta Crystallographica Section D Biological Crystallography. Band 69, Nr. 11, 1. November 2013, ISSN 0907-4449, S. 2251–2256, doi:10.1107/S0907444913027534 (iucr.org [abgerufen am 7. Februar 2021]).
  10. ↑ G. M. Sheldrick: Some algorithms used in SHELX. Abgerufen am 7. Februar 2021.
  11. ↑ G. M. Sheldrick: Programs for multiple-CPU computers. Abgerufen am 7. Februar 2021.
  12. ↑ Kay Diederichs: Computing in macromolecular crystallography using a parallel architecture. In: Journal of Applied Crystallography. Band 33, Nr. 4, 1. August 2000, ISSN 0021-8898, S. 1154–1161, doi:10.1107/S002188980000697X (iucr.org [abgerufen am 7. Februar 2021]).

Kategorie:Crystallography software Kategorie:Molecular modelling software Kategorie:Free science software

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