Computational Data Information for "The specificity and structure of DNA crosslinking by the gut bacterial genotoxin colibactin"

Optimized geometries of proposed colibactin structures crosslinked to the doubly charged: (a) double mutant DNA sequence "GAACGTTC" with 8 base pairs and (b) DNA sequence "GAATATTC" with 8 base pairs, optimized geometries of proposed free colibactin structures, Python script used for computing ESP values, and TeraChem input files used to run geometry optimization calculations for DNA-colibactin complexes.