Abstract
The programs shelxc, shelxd, and shelxe by G. Sheldrick provide a powerful pipeline for experimental phasing of various phasing scenarios, like MAD, SIRAS, or MR-SAD. They are command line programs, which is the reason why many people are discourage from using them and exploiting their power. This tutorial shows that shelx c/d/e are not very difficult to use and only little knowledge is required to solve the phase problem and create and initial poly-Alanine model and an interpretable map with very little effort.
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Notes
- 1.
NB: this was before the auto-tracing capabilities of shelxe by which the effect of recycling the substructure has become less important.
- 2.
β-versions of the shelx-Programs are available to registered shelx-users upon email request to either George Sheldrick or me. Registration is free of charge for academics and only requires the sending of a fax to the institute. See http://shelx.uni-ac.gwdg.de for details.
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Acknowledgements
Discussions with and presentations from G. Sheldrick are the main source of information for this document. Some parts of this document were copied verbatim from his presentations with permission.
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GrĂ¼ne, T. (2013). Advanced Applications of Shelxd and Shelxe. In: Read, R., Urzhumtsev, A., Lunin, V. (eds) Advancing Methods for Biomolecular Crystallography. NATO Science for Peace and Security Series A: Chemistry and Biology. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-6232-9_15
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