<b><i>Supplementary Data</i></b><b> - A morpheein equilibrium regulates catalysis in phosphoserine phosphatase SerB2 from </b><b><i>Mycobacterium tuberculosis</i></b>

The following files are provided as Supplementary Data to the publication: "A morpheein equilibrium regulates catalysis in phosphoserine phosphatase SerB2 from Mycobacterium tuberculosis"

Description of the files:kinetics_data.xlsx : raw data (absorbance triplicates) and processed source data related to the graphs of Fig 3b, 3d, 8a, 8b and Supp. Figs 2, 12a and 12b.MaSerB_MALS.xlsx: raw MALS data used to generate Fig 2bMmSerB2_MALS.xlsx: raw MALS data used to generate Fig 2cMtSerB2_MALS.xlsx: raw MALS data used to generate Fig 2aSerB2_mono_200s.pdb: coordinate file of SerB2 monomer configuration after 200ns of production in the MD simulationmono_Elise.pdb: coordinate file of SerB2 monomer initial configurationSerB.ndx: index file used in the MD simulation that specifies actions on group of atoms in the proteinem.mdp: general molecular dynamics parameter filenpt_5.mdp: molecular dynamics parameter file for the equilibration step npt_5 50ps 310Knpt_6.mdp: molecular dynamics parameter file for the equilibration step npt_6 20ns 310Knpt_9.mdp: molecular dynamics parameter file for the production step npt_9 100ns 310Knvt_2.mdp: molecular dynamics parameter file for the equilibration step npt_9 10ps 50Knvt_3.mdp: molecular dynamics parameter file for the equilibration step npt_9 20ps 150Knvt_4.mdp: molecular dynamics parameter file for the equilibration step npt_9 20ps 310Kposre_Ion_chain_Z.itp: positions restraints for Mg2+ cofactor in MD simulationposre_Protein_chain_A.itp: positions restraints for MtSerB2 monomer main chain in MD simulationtopol_Ion_chain_Z.itp: topology file for Mg2+ cofactor in MD simulationtopol_Protein_chain_A.itp: topology file for MtSerB2 monomer main chain in MD simulationall.top: system topology file for MD simulationRMSD_9b_200ns.xlsx: RMSD profile of MtSerB2 monomer compared to the initial configuration during the 200ns 310K production stage