A software framework for analysing solid-state MAS NMR data

Tim J. Stevens, Rasmus H. Fogh, Wayne Boucher, Victoria A. Higman, Frank Eisenmenger, Benjamin Bardiaux, Barth-Jan van Rossum, Hartmut Oschkinat, Ernest D. Laue*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

84 Citations (Scopus)

Abstract

Solid-state magic-angle-spinning (MAS) NMR of proteins has undergone many rapid methodological developments in recent years, enabling detailed studies of protein structure, function and dynamics. Software development, however, has not kept pace with these advances and data analysis is mostly performed using tools developed for solution NMR which do not directly address solid-state specific issues. Here we present additions to the CcpNmr Analysis software package which enable easier identification of spinning side bands, straightforward analysis of double quantum spectra, automatic consideration of non-uniform labelling schemes, as well as extension of other existing features to the needs of solid-state MAS data. To underpin this, we have updated and extended the CCPN data model and experiment descriptions to include transfer types and nomenclature appropriate for solid-state NMR experiments, as well as a set of experiment prototypes covering the experiments commonly employed by solid-sate MAS protein NMR spectroscopists. This work not only improves solid-state MAS NMR data analysis but provides a platform for anyone who uses the CCPN data model for programming, data transfer, or data archival involving solid-state MAS NMR data.

Original languageEnglish
Pages (from-to)437-447
Number of pages11
JournalJournal of Biomolecular NMR
Volume51
Issue number4
DOIs
Publication statusPublished - Dec 2011

Keywords

  • Software
  • TORSION ANGLE
  • SPECTROSCOPY
  • Experiment nomenclature
  • CCPN
  • MEMBRANE-PROTEIN
  • PROTEIN STRUCTURES
  • AUTOMATED-ANALYSIS
  • DATA MODEL
  • Data model
  • ASSIGNMENT
  • MOLECULAR-STRUCTURE
  • ANGLE-SPINNING NMR
  • CHEMICAL-SHIFTS
  • Solid-state MAS NMR

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