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Hydrogen-Deuterium Exchange Mass Spectrometry (HDX-MS) Centroid Data Measured between 3.6 °C and 25.4 °C for the Fab Fragment of NISTmAb

Journal of Research of the National Institute of Standards and Technology, National Institute of Standards and Technology (NIST), ISSN 2165-7254

Volume 124, 2019

DOI:10.6028/jres.124.009, Dimensions: pub.1113896531,



  1. (1) Institute for Bioscience and Biotechnology Research, , Rockville Maryland, 20850, USA
  2. (2) National Institute of Standards and Technology, grid.94225.38
  3. (3) Bristol-Myers Squibb (United States), grid.419971.3
  4. (4) Biogen (United States), grid.417832.b
  5. (5) Centro de Investigación Lilly S.A., , 28108-Alcobendas, Spain
  6. (6) Eli Lilly (United States), grid.417540.3
  7. (7) Roche (United States), grid.418158.1
  8. (8) Genomics Institute of the Novartis Research Foundation, grid.418185.1
  9. (9) Joint Center for Structural Genomics, grid.419677.a
  10. (10) AstraZeneca (United States), grid.418152.b
  11. (11) National University of Singapore, grid.4280.e
  12. (12) Pfizer (United States), grid.410513.2
  13. (13) University of Copenhagen, grid.5254.6, KU
  14. (14) University of Kansas, grid.266515.3
  15. (15) Soran University, grid.449301.b
  16. (16) University of Maryland, Baltimore, Department of Pharmaceutical Sciences, Baltimore, Maryland 21201, USA
  17. (17) University of Pennsylvania, grid.25879.31
  18. (18) University of Southern California, grid.42505.36


The spreadsheet file reported herein provides centroid data, descriptive of deuterium uptake, for the FabFragment of NISTmAb (PDB: 5K8A) reference material, as measured by the bottom-up hydrogen-deuterium exchange mass spectrometry (HDX-MS) method. The protein sample was incubated in deuterium-rich solutions under uniform pH and salt concentrations between 3.6 oC and 25.4 oC for seven intervals ranging over (0 to 14,400) s plus a ∞pseudo s control. The deuterium content of peptic peptide fragments were measured by mass spectrometry. These data were reported by fifteen laboratories, which conducted the measurements using orbitrap and Q-TOF mass spectrometers. The cohort reported ≈ 78,900 centroids for 430 proteolytic peptide sequences of the heavy and light chains of NISTmAb, providing nearly 100 % coverage. In addition, some groups reported ≈ 10,900 centroid measurements for 77 peptide sequences of the Fc fragment. The instrumentation and physical and chemical conditions under which these data were acquired are documented.


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