SHELX

SHELX
Developer(s)	George M. Sheldrick
Written in	Fortran
Operating system	Windows, Linux, macOS
Type	Crystallographic software
License	Freeware for academic use / Commercial license required
Website	shelx.uni-goettingen.de

SHELX is a suite of programs created by George M. Sheldrick for the determination of crystal structures from single-crystal X-ray and neutron diffraction data. The suite consists of several stand-alone executables that are compatible with modern versions of Linux, Windows, and macOS. The software is available free of charge for academic institutions, while commercial entities are required to pay for a license. ^[1]

The significance of the software is highlighted by its high citation rate; a primary publication describing the program is the fifth most-cited research paper of the 21st century across all scientific fields. ^[2]

Overview

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

SHELX-2019 includes the following programs: ^[3]

• SHELXT – For solving crystal structures. ^[4]
• SHELXS – Contains the classic direct methods for solving crystal structures.
• SHELXL – For the refinement of crystal structures. ^[5]
• PDB2INS – Generates input files for the refinement of macromolecules with SHELXL. ^[6]
• CIFTAB and ShredCIF – Allow editing and processing of CIF files.
• SHELXC, SHELXD, and SHELXE – Process structural data from macromolecules. ^[7]
• AnoDe – Enables the analysis of density maps of macromolecules.

Program architecture

The programs are written in Fortran. ^[8] Since 2000, parallelized versions of the programs have been developed for multi-CPU computers. ^{[9] [10]}

Further reading

• Sheldrick, G. M. (2008). "A short history of SHELX". Acta Cryst. A64, 112–122. doi:10.1107/S0108767307043930.
• Müller, P., Herbst-Irmer, R., Spek, A. L., Schneider, T. R. (2006). Crystal Structure Refinement: A Crystallographer's Guide to SHELXL. (International Union of Crystallography Texts on Crystallography, Vol. 19). Oxford University Press. ISBN 978-0-19-857076-9.

References

1. "The SHELX homepage" . Retrieved 2024-05-21.
2. "Exclusive: the most-cited papers of the twenty-first century: A Nature analysis reveals the 25 highest-cited papers published this century and explores why they are breaking records". Nature. Retrieved 2025-04-25.
3. "SHELX wikis and manuals" . Retrieved 2024-05-21.
4. George M. Sheldrick (2015-01-01). "SHELXT – Integrated space-group and crystal-structure determination". Acta Crystallographica Section A: Foundations and Advances. 71 (1): 3–8. doi:10.1107/S2053273314026370. PMC   4283466 .
5. George M. Sheldrick (2015-01-01). "Crystal structure refinement with SHELXL". Acta Crystallographica Section C: Structural Chemistry. 71 (1): 3–8. doi:10.1107/S2053229614024218. PMC   4294323 .
6. Anna V. Lübben; George M. Sheldrick (2019-06-01). "PDB2INS: bridging the gap between small-molecule and macromolecular refinement". Journal of Applied Crystallography. 52 (3): 669–673. doi:10.1107/S1600576719005478. PMC   6557183 .
7. Andrea Thorn; George M. Sheldrick (2013-11-01). "Extending molecular-replacement solutions with SHELXE". Acta Crystallographica Section D: Biological Crystallography. 69 (11): 2251–2256. doi:10.1107/S0907444913027534. PMC   3817699 .
8. G. M. Sheldrick. "Some algorithms used in SHELX" (PDF). Retrieved 2024-05-21.
9. G. M. Sheldrick. "Programs for multiple-CPU computers" (PDF). Retrieved 2024-05-21.
10. Kay Diederichs (2000). "Computing in macromolecular crystallography using a parallel architecture". Journal of Applied Crystallography. 33 (4): 1154–1161. doi:10.1107/S002188980000697X.