POKY software tools encapsulating assignment strategies for solution and solid-state protein NMR data

Ira Manthey; Marco Tonelli; Lawrence Clos Ii; Mehdi Rahimi; John L Markley; Woonghee Lee

doi:10.1016/j.yjsbx.2022.100073

POKY software tools encapsulating assignment strategies for solution and solid-state protein NMR data

J Struct Biol X. 2022 Aug 28:6:100073. doi: 10.1016/j.yjsbx.2022.100073. eCollection 2022.

Authors

Ira Manthey¹, Marco Tonelli^{2

3}, Lawrence Clos Ii⁴, Mehdi Rahimi⁵, John L Markley³, Woonghee Lee⁵

Affiliations

¹ Department of Chemistry, and URS Scholars Program, University of Wisconsin-Madison, Madison, WI 53706, USA.
² National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, Madison, WI 53706, USA.
³ Department of Biochemistry, University of Wisconsin-Madison, Madison, WI 53706, USA.
⁴ DNA Software, Plymouth, MI 48170, USA.
⁵ Department of Chemistry, University of Colorado Denver, Denver, CO 80204, USA.

Abstract

NMR spectroscopy provides structural and functional information about biomolecules and their complexes. The complexity of these systems can make the NMR data difficult to interpret, particularly for newer users of NMR technology, who may have limited understanding of the tools available and how they are used. To alleviate this problem, we have created software based on standardized workflows for both solution and solid-state NMR spectroscopy of proteins. These tools assist with manual and automated peak picking and with chemical shift assignment and validation. They provide users with an optimized path through spectral analysis that can help them perform the necessary tasks more efficiently.

Keywords: Assignment; NMR; NMR Software; POKY; Semi-Automation; Versatile Assigner.