Protein Structure Elucidation from NMR Data with the Program Xplor-NIH

Guillermo A Bermejo; Charles D Schwieters

doi:10.1007/978-1-4939-7386-6_14

Protein Structure Elucidation from NMR Data with the Program Xplor-NIH

Methods Mol Biol. 2018:1688:311-340. doi: 10.1007/978-1-4939-7386-6_14.

Authors

Guillermo A Bermejo¹, Charles D Schwieters²

Affiliations

¹ Center for Information Technology, National Institutes of Health, 12 South Drive, MSC 5624, Bethesda, MD, 20892, USA. guillermo.bermejo@nih.gov.
² Center for Information Technology, National Institutes of Health, 12 South Drive, MSC 5624, Bethesda, MD, 20892, USA. charles.schwieters@nih.gov.

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.

Keywords: NMR; Protein structure calculation; Xplor-NIH script.

Publication types

Research Support, N.I.H., Intramural

MeSH terms

Algorithms
Bacterial Proteins / chemistry*
Bacterial Proteins / metabolism
Magnetic Resonance Spectroscopy / methods*
Models, Molecular*
Protein Conformation
Software*
Streptococcus / metabolism

Substances

Bacterial Proteins
IgG Fc-binding protein, Streptococcus

Grants and funding

Z99 CT999999/Intramural NIH HHS/United States