Integrated space-group and crystal-structure determination

January 08, 2015

Although crystal structure determination by means of X-ray diffraction has had a huge scientific impact over the last 100 years, it still requires the solution of the crystallographic phase problem. This problem arises because although the intensities of the diffracted X-rays can be measured, direct measurement of their relative phases is still only rarely practicable. Small-molecule crystal structures are usually solved by the use of probability relationships involving the phases of the stronger reflections, i.e. direct methods, or more recently by Fourier transform methods such as charge flipping.

SHELX is a system of nine programs for the solution and refinement of crystal structures against X-ray and neutron diffraction data.

The first version of SHELX was written around 1970 and officially released in 1976. Using data compression written specially for the purpose, it proved possible to pack the 5000 lines of FORTRAN, five test data sets and a little FORTRAN program to unpack the rest, into one box of 2000 punched cards. This greatly facilitated its distribution by post (email, internet etc. had not yet been invented) and enabled the program to spread around the world. The current version of SHELX has about 9000 registered users in about 90 countries and may be obained, together with documentation and tutorials etc., via the SHELX homepage.

In 2008 Sheldrick published a review paper [Sheldrick, Acta Cryst. (2008), A64, 112-122] about the system, noting that it might serve as a general literature citation whenever any of the SHELX programs were used. The paper has since received no fewer than 38,000 citations making it the highest-ranked paper published in the last two decades, according to a recent study that appeared in Nature [Van Noorden et al. Nature, (2014), 514, 505-553].

This latest addition to the SHELX program [Sheldrick, Acta Cryst. (2015). A71, 3-8; doi:10.1107/S2053273314026370] employs a novel dual-space algorithm to solve the phase problem for single-crystal reflection data expanded to the space group P1. Missing data are taken into account and the resolution extended if necessary. In testing, SHELXT has already solved many thousands of structures with a high success rate.

A recent upgrade to the SHELXL refinement program is also available [Sheldrick, Acta Cryst. (2015), C71, 3-8; doi:10.1107/S2053229614026540]

In a recent interview for the IUCr the author, commenting on why he thought the SHELX programs are so well received, said, "the programs are extremely robust and adopt a strict 'zero dependencies' philosophy, i.e. no third-party libraries, DLLs, environment variables etc. are required to run them".

International Union of Crystallography

Related Nature Articles from Brightsurf:

Future climate changes in nature reserves
The Earth's nature reserves are set to be affected by future climate change in very different ways.

Tailored light inspired by nature
An international research team with Prof. Cornelia Denz from the Institute of Applied Physics at the University of M√ľnster (Germany) develop for the first time light fields using caustics that do not change during propagation.

Accounting for nature in economies
Gross Domestic Product, the standard metric for measuring national economies, doesn't account for the valuable services provided by nature.

Nature unveiling herself before science
21st century societal challenges such as demographic developments and an ageing population demand for new functional materials, such as for bone prostheses.

Energized by enzymes -- nature's catalysts
Scientists at Pacific Northwest National Laboratory are using a custom virtual reality app to design an artificial enzyme that converts carbon dioxide to formate, a kind of fuel.

Mother nature and child development
A world first review of the importance of nature play could transform children's play spaces, supporting investment in city and urban parks, while also delivering important opportunities for children's physical, social and emotional development.

How nature tells us its formulas
A team from TU Wien and the University of Heidelberg has developed methods with which these models can be directly obtained from experimental measurements.

Reconnecting with nature key for sustainability
People who live in more built up areas and spend less free-time in nature are also less likely to take actions that benefit the environment, such as recycling, buying eco-friendly products, and environmental volunteering.

Limiting the loss of nature
With only about half of Earth's terrestrial surface remaining as natural vegetation, a University of Queensland-led team has proposed an international goal to halt its continued loss.

Combatting air pollution with nature
Air pollution is composed of particles and gases that can have negative impacts on both the environment and human health.

Read More: Nature News and Nature Current Events is a participant in the Amazon Services LLC Associates Program, an affiliate advertising program designed to provide a means for sites to earn advertising fees by advertising and linking to