Experimental data for a paper entitled Glycoproteomics meets thermodynamics: a calorimetric study of the effect of sialylation and synergistic anion on the binding of iron to human serum transferrin (https://doi.org/10.1016/j.jinorgbio.2023.112207). Separate files are provided with the following information: 1. ITC titrations of native (Tf+s) and desialylated (Tf-s) apo-transferrin with FeNTA in the presence of carbonate and oxalate. a) Raw data with corresponding fit results are available in .apj file format: Borko et al. ITC - Malvern Microcal format.zip The files can be accessed using MicroCal PEAQ-ITC Analysis software, which can be downloaded here: https://www.malvernpanalytical.com/en/support/product-support/microcal-range/microcal-itc-range/microcal-peaq-itc#software b) The raw data including control experiments are also available in ASCII (.csv) format: Borko et al. ITC - ASCII format.zip 2. Overview of titration results, including error propagation and inputs for statistical analysis: Borko et al. - Results.xlsx 3. Graph of the overall effect of desialylation and synergistic anion on the thermodynamic parameters for the reaction of native (Tf+s) and desialylated (Tf-s) apotransferrin with FeNTA, based on the values of ∆rH° and -T∆rS°: Borko et al. - dH vs. -TdS plot.xlsx 4. Complete statistical analysis of results: Borko et al. - Statistics.xlsx a) Shapiro-Wilk test for normality of data. b) Brown-Forsythe test for homogeneity of variances. c) One-way and two-way ANOVA for all parameters, including Welch-James one-way ANOVA with approximate degrees of freedom and an overview of the obtained results. d) Hedges' d values for effect size. All calculations were performed using the built-in functions in Excel 365 or the Real Statistics Resource Pack, which can be downloaded here: https://www.real-statistics.com/free-download/real-statistics-resource-pack/ After installation, it may be necessary to change the source of the XRealStats add-in to automatically update the calculations using the Edit Links dialogue. The location of the installed XRealStats.xlam file may need to be added to the Trusted Locations in the Excel Trust Center settings. 5. Welch-James Two-way ANOVA with approximate degrees of freedom performed with Rstudio (version 2022.01.1 build554) using the welchADF package for R (version 4.2.1): Borko et al. - WelchADF 2-way ANOVA (Rstudio).zip More details about the welchADF package can be found here: https://doi.org/10.32614/RJ-2017-049 6. UHPLC chromatograms used to assign the structures and content of N-glycans in native and desialylated apo-transferrin, including the Python script for peak integration: Borko et al. - UHPLC chromatograms.zip For additional details and background, please visit: https://glymech.pharma.hr//GlyMech.html.

This work was supported by funding from the Croatian Science Foundation grant UIP-2017-05-9537 – Glycosylation as a factor in the iron transport mechanism of human serum transferrin (GlyMech). Valentina Borko was additionally financed by the Croatian Science Foundation grant DOK-2018-09-1042. Additional support was provided by the European Regional Development Fund grants for 'Strengthening of Scientific Research and Innovation Capacities of the Faculty of Pharmacy and Biochemistry at the University of Zagreb' (KK.01.1.1.02.0021), 'Development of methods for production and labelling of glycan standards for molecular diagnostics' (KK.01.1.1.07.0055) and 'Scientific center of excellence for personalized health care' (KK.01.1.1.01.0010). The N-glycan profiling by UHPLC-MS was provided by the Department of Biochemistry and Molecular Biology, Faculty of Pharmacy and Biochemistry, University of Zagreb, Croatia.