Structures, MD inputs, couplings and energies for ErCry4 and ClCry4

This dataset, related to the analyses of the electron transfer (ET) chain in birds' cryptochrome 4 (Cry4), contains the following files. The structures, modelled with Alphafold3, of ClCry4 and ErCry4 (fold_clcry4.cif and fold_ercry4.cif). The input files of the MD productions carried with Amber22 on ClCry4 and ErCry4 (MD_prods.tar.gz). The SCF energies (Hartree) obtained with QM/AMOEBA calculations on the excited and ground states of the proteins. In particular: ER_energies.tar.gz and CL_energies.tar.gz contain the energies computed on ~ 500 frames from the second halves of ErCry4's and ClCry4's trajectories, respectively. The variability in the number of frames stems from the fact that not all ΔSCF calculations achieved convergence. Xu_energies.tar.gz contains the energies computed on ~ 300 frames from the second halves of ErCry4's trajectories simulated in the work of Xu et al. [Xu J, et al. Nature. 594(7864):535-540 (2021)]. The frames are exactly 300 for the GS trajectory and 270 for the others. The electronic couplings (eV) between HOMO orbitals of nearby residues in Cry4's chromophoric chain. For each frame of the second halves of the MD trajectories, the coupling is reported, unless the corresponding frame achieved no convergence in ΔSCF calculations (or achieved convergence to the wrong state). In particular, Couplings.tar.gz contains the couplings computed on the ErCry4 and ClCry4's trajectories simulated by the authors, while Xu_couplings.tar.gz contains the couplings computed on 250 frames from the trajectories of ErCry4 simulated by Xu et al. [Xu J, et al. Nature. 594(7864):535-540 (2021)].