DOI: 10.5281/zenodo.7998787
title: How does Mg2+(aq.) interact with ATP(aq.)? Observations through the lens of liquid-jet photoelectron spectroscopy

description: Data set pertaining to the study "How does Mg<sup>2+</sup><sub>(aq.)</sub> interact with ATP<sub>(aq.)</sub>? Observations through the lens of liquid-jet photoelectron spectroscopy". Files with extension .dat are comma-separated ascii-files. <br> The following files are provided: Numeric representations of the traces shown in the article's figures. Figure Format Data Trace Filename Fig. 2 EB (eV),Intensity (arb. u.) Mg<sup>2+</sup>/ATP 0.25/1 Figure2_0.25_1_ratio.dat Mg<sup>2+</sup>/ATP 0.5/1 Figure2_0.5_1_ratio.dat Mg<sup>2+</sup>/ATP 0.75/1 Figure2_0.75_1_ratio.dat Mg<sup>2+</sup>/ATP 1/1 Figure2_1_1_ratio.dat Mg<sup>2+</sup>/ATP 1.5/1 Figure2_1.5_1_ratio.dat ATP(aq) Figure2_ATP.dat Fig. 4a Mg2+/ATP ratio,Mg 2p shift wrt to 0.25:1 data Mg 2p peak max. Figure4a_Mg2p.dat Mg2+/ATP ratio,Mg 2s shift wrt to 0.25:1 data Mg 2s peak max. Figure4a_Mg2s.dat Mg2+/ATP ratio,P 2p shift wrt ATP (138.9 eV) P 2p peak max. Figure4a_P2p.dat Mg2+/ATP ratio,P 2s shift wrt ATP (196.3 eV) P 2s peak max. Figure4a_P2s.dat Fig. 4b Mg2+/ATP ratio,ATP4- concentration ATP<sup>4-</sup><sub>(aq)</sub> Figure4b_ATP.dat Mg2+/ATP ratio,[MgATP]2- concentration [MgATP]<sup>2-</sup><sub>(aq)</sub> Figure4b_MgATP.dat Mg2+/ATP ratio,Mg2ATP concentration Mg<sub>2</sub>ATP<sub>(aq)</sub> Figure4b_Mg2ATP.dat Fig. 5, S6 EB (eV),Intensity (arb. u.) 0.5 M ATP<sub>(aq)</sub> Figure5_ATP.dat 0.5 M ADP<sub>(aq)</sub> Figure5_ADP.dat 0.5 M AMP<sub>(aq)</sub> Figure5_AMP.dat Fig. 7, S7 Kinetic energy (eV),Intensity (arb. u.) 0.5 M Mg(NO3)2 Figure6_Mg2+_only.dat 1:1 Mg2+/ATP Figure6_1_1_ratio.dat 1.5:1 Mg2+/ATP Figure6_1.5_1_ratio.dat Fig. S2 EB (eV),Intensity (arb. u.) Tris<sub>(aq)</sub> + Mg<sub>(aq)</sub> FigureS2_Tris_with_Mg2+.dat Tris<sub>(aq)</sub> FigureS2_Tris.dat Fig. S4 EB (eV),Intensity (arb. u.) Mg<sup>2+</sup>/ADP 0.25:1 FigureS4_0.25_1_ratio.dat Mg<sup>2+</sup>/ADP 0.5:1 FigureS4_0.5_1_ratio.dat Mg<sup>2+</sup>/ADP 0.75:1 FigureS4_0.75_1_ratio.dat Mg<sup>2+</sup>/ADP 1:1 FigureS4_1_1_ratio.dat Mg<sup>2+</sup>/ADP 1.5:1 FigureS4_1.5_1_ratio.dat 0.5 M ADP only FigureS4_ADP_ratio.dat Valence spectra used for binding energy calibration of P 2s data (Fig. 5) Data trace Format Filename 0.5 M ATP<sub>(aq)</sub> EB (eV),Intensity (arb. u.) Data_to_calibrate_ATP_P2s_BE.dat 0.5 M ADP<sub>(aq)</sub> Data_to_calibrate_ADP_P2s_BE.dat 0.5 M AMP<sub>(aq)</sub> Data_to_calibrate_AMP_P2s_BE.dat
description: Funding acknowledgements: C.L. was supported by the Director of the Office of Basic Energy Science, Chemical Sciences Division of the US Department of Energy under contract number DE-AC02-05CH11231 and the Alexander von Humboldt Foundation. L.T. and P.S. acknowledge the support of the Czech Science Foundation, project number 21-26601X (EXPRO project). S. B. acknowledges NSF CHE-0617060 for early phases of this work and NSF CHE-1665532 for travel support in finalizing the work. B. W. acknowledges funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and investigation programme (grant agreement No. 883759). The authors would like to thank Robert Seidel, Christi Schroeder, Anne B. Stephansen, Claudia Kolbeck, Marvin Pohl, Iain Wilkinson and Gerard Meijer for their support along different stages of the project and during initial experiments at BESSY II.