HDfleX: Software for flexible high structural resolution of hydrogen/deuterium-exchange mass spectrometry data
Seetaloo, N; Kish, M; Phillips, JJ
Date: 9 March 2022
Article
Journal
Analytical Chemistry
Publisher
American Chemical Society
Publisher DOI
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Abstract
Hydrogen/deuterium-exchange mass spectrometry (HDX-MS) experiments on protein structures can be performed
at three levels: (1) by enzymatically digesting labelled proteins and analyzing the peptides (bottom-up), (2) by further fragmenting
peptides following digestion (middle-down), and (3) by fragmenting the intact labelled protein ...
Hydrogen/deuterium-exchange mass spectrometry (HDX-MS) experiments on protein structures can be performed
at three levels: (1) by enzymatically digesting labelled proteins and analyzing the peptides (bottom-up), (2) by further fragmenting
peptides following digestion (middle-down), and (3) by fragmenting the intact labelled protein (top-down), using soft gas-phase
fragmentation methods, such as electron transfer dissociation (ETD). However, to the best of our knowledge, the software
packages currently available for the analysis of HDX-MS data do not enable the peptide- and ETD-levels to be combined – they
can only be analyzed separately. Thus, we developed HDfleX – a standalone application for the analysis of flexible high
structural resolution of HDX-MS data, which allows data at any level of structural resolution (intact protein, peptide, fragment)
to be merged. HDfleX features rapid experimental data fitting, robust statistical significance analyses and optional methods for
theoretical intrinsic calculations and a novel empirical correction for comparison between solution conditions.
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