I-TASSER-MR is a pipeline of automated molecular replacement (MR), designed for solving the phase problem of distant-homology proteins in X-ray crystallography. Starting from the amino acid sequences, 3D models are constructed by I-TASSER based structural assembly simulations, where the unreliably modeled regions with high variation are truncated by a progressive edit procedure. Multiple seed models with different truncations are then submitted to MR-REX, for molecular replacement search by replica-exchange Monte Carlo simulations. For each I-TASSER model, up to 60 copies of truncated models are attempted and the top five solutions ranked by the free R factor of the CNS refined models are returned.
An illustrative example of the I-TASSER-MR output can be found here.
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