Electron Density and Structural Models of [4Fe-4S]-Proteins for Deriving Model Redox Potentals

re-refined-struct.tgz -- re-refined structures of several PDB-files of [4Fe-4S]-Cys4-proteins together with the new electron density (in mtz-format). The structures are named using the PDB-code of the original structures. relabel.tgz -- software to unambigiously label [4Fe-4S]-clusters to respect a defined chiral arrangement. The definition uses chiral volumes and assumes that the chiral volume of (FE1,FE2,FE3,FE4) is negative and Fe_i and S_i are not bonded to each other. A detailed description of the work is given in Rajeev Ranjan Roy, Maxim Janzen, and G. Matthias Ullmann: Protein-Based Determination of Model Redox Potentials for the High-Potential and the Low-Potential Redox Transition of [4Fe-4S]-Cys4 Clusters using Continuum Electrostatics submitted