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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.

I-TASSER-MR online server

    Copy and paste your sequence here (<1,000 residues, in FASTA format and click here for an example):

    Or upload the sequence from your local computer:

    Unit Cell
    a: b: c:
    α: β: γ:

    Space Group:

    Copy Number (mandatory,should be a number between 1 and 8):

    Lowest Resolution (mandatory):

    Highest Resolution (mandatory):

    Reflection File (mandatory, mtz format, click here for the example mtz file):

    B-factor Selection Constant (Default)   ACC based   AVS based  

    I-TASSER Model Selection Top 1 model. (Default)
    Top 5 models. (Up to 5 I-TASSER models will be used which depends on the number of I-TASSER models produced. Note that it may take a long time.)

    ID (optional, your given name of the protein):

    Email (optional, where results will be sent to):

References:

  • Y. Wang, J. Virtanen, Z. Xue, Y. Zhang. I-TASSER-MR: automated molecular replacement for proteins without close homologs using iterative fragment assembly and progressive sequence truncation, submitted (2017).
  • Y. Wang, J. Virtanen, Z. Xue, J. J. G. Tesmer and Y. Zhang. Using iterative fragment assembly and progressive sequence truncation to facilitate phasing and crystal structure determination of distantly related proteins. Acta Cryst. (2016). D72, 616-628 [PDF] [Support Information] [Source code I-TASSER-MR.tar.gz]

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