15 Mar 2021

15 Mar 2021

Review status: this preprint is currently under review for the journal MR.

Bootstrap Aggregation for Model Selection in the Model-free Formalism

Timothy Crawley and Arthur G. Palmer III Timothy Crawley and Arthur G. Palmer III
  • Department of Biochemistry and Molecular Biophysics, Columbia University, 630 West 168th Street, New York, NY 10032, United States

Abstract. The ability to make robust inferences about the dynamics of biological macromolecules using NMR spectroscopy depends heavily on the application of appropriate theoretical models for nuclear spin relaxation. Data analysis for NMR laboratory-frame relaxation experiments typically involves selecting one of several model-free spectral density functions using a bias-corrected fitness test. Here, advances in statistical model selection theory, termed bootstrap aggregation or bagging, are applied to 15N spin relaxation data, developing a multimodel inference solution to the model-free selection problem. The approach is illustrated using data sets recorded at four static magnetic fields for the bZip domain of the S. cerevisiae transcription factor GCN4.

Timothy Crawley and Arthur G. Palmer III

Status: final response (author comments only)

Comment types: AC – author | RC – referee | CC – community | EC – editor | CEC – chief editor | : Report abuse
  • RC1: 'Comment on mr-2021-28', Anonymous Referee #1, 28 Mar 2021
  • RC2: 'Comment on mr-2021-28', Anonymous Referee #2, 02 Apr 2021
  • RC3: 'Comment on mr-2021-28', Anonymous Referee #3, 05 Apr 2021

Timothy Crawley and Arthur G. Palmer III

Data sets

Data for: Dynamics of GCN4 facilitate DNA interaction: a model-free analysis of an intrinsically disordered region Michelle L. Gill, R. Andrew Byrd, and Arthur G. Palmer

Timothy Crawley and Arthur G. Palmer III


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Short summary
NMR relaxation rate constants are powerful probes of the functional dynamics of biological macromolecules, such as proteins and nucleic acids. However, variations in choice of models used to analyze relaxation data obscure variations due to critical biological or chemical effects. Bootstrap aggregation, a recently developed statistical method, circumvents the model-selection problem and enables more consistent and insightful interpretation of NMR relaxation data.