Electron Density, Structural Models and PQR-File of [Fe2S2]-Proteins for deriving a Model Redox Potental

Fe2-S2-pqr-files.tgz -- PQR-File of the protein used to derived and test the redox potential of a virtual model com,pound for  [Fe2S2]-Cys4 clusters in proteins

Fe2-S2-re-refined-structures.tgz -- re-refined structures of several PDB-files of  [Fe2S2]-Cys4-proteins together with the new electron density (in mtz-format). The structures are named using the PDB-code of the original structures.

A detailed description of the work is given in

Rajeev Ranjan Roy and G. Matthias Ullmann:

Virtual Model Compound Approach for Calculating Redox Potentials of [Fe2 S2 ]-Cys4 Centers in Proteins – Structure Quality Matters.
J. Chem. Theory Comput. 2023, 19, 23, 8930–8941