Abstract
Xplor-NIH is a popular software package for biomolecular structure determination from NMR (and other) experimental data. This chapter illustrates its use with the de novo structure determination of the B1 domain of streptococcal protein G (GB1), based on distances from nuclear Overhauser effects, torsion angles from scalar couplings, and bond-vector orientations from residual dipolar couplings. Including Xplor-NIH's latest developments, a complete structure calculation script is discussed in detail, and is intended to serve as a basis for other applications.
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Acknowledgements
This work was supported by the NIH Intramural Research Programs of CIT (to G.A.B. and C.D.S.), NIDDK (through G. Marius Clore), NCI (through R. Andrew Byrd), and NHLBI (through Nico Tjandra).
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Bermejo, G.A., Schwieters, C.D. (2018). Protein Structure Elucidation from NMR Data with the Program Xplor-NIH. In: Ghose, R. (eds) Protein NMR. Methods in Molecular Biology, vol 1688. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-7386-6_14
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DOI: https://doi.org/10.1007/978-1-4939-7386-6_14
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