Iron–sulfur clusters have no right angles

doi:10.1107/S205979831801519X

Title: Iron–sulfur clusters have no right angles

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Abstract

Accurate geometric restraints are vital in the automation of macromolecular crystallographic structure refinement. A set of restraints for the Fe ₄ S ₄ cubane-type cluster was created using the Cambridge Structural Database (CSD) and high-resolution structures from the Protein Data Bank. Geometries from each source were compared and pairs of refinements were performed to validate these new restraints. In addition to the restraints internal to the cluster, the CSD was mined to generate bond and angle restraints to be applied to the most common linking motif for Fe ₄ S ₄ : coordination of the four Fe atoms to the side-chain sulfurs of four cysteine residues. Furthermore, computational tools were developed to assist researchers when refining Fe ₄ S ₄ -containing proteins.

Authors:

;

Publication Date:: 2019-01-04

Sponsoring Org.:: USDOE

OSTI Identifier:: 1489724

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Published Article

Journal Name:: Acta Crystallographica Section D Structural Biology

Additional Journal Information:: Journal Name: Acta Crystallographica Section D Structural Biology Journal Volume: 75 Journal Issue: 1; Journal ID: ISSN 2059-7983

Publisher:: International Union of Crystallography (IUCr)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Moriarty, Nigel W., and Adams, Paul D. Iron–sulfur clusters have no right angles.  United Kingdom: N. p., 2019. 
        Web.  doi:10.1107/S205979831801519X.

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                    Moriarty, Nigel W., & Adams, Paul D. Iron–sulfur clusters have no right angles.  United Kingdom.  doi:10.1107/S205979831801519X.

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                    Moriarty, Nigel W., and Adams, Paul D. Fri .  
        "Iron–sulfur clusters have no right angles".  United Kingdom.  doi:10.1107/S205979831801519X.

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@article{osti_1489724,

  title        = {Iron–sulfur clusters have no right angles},

  author       = {Moriarty, Nigel W. and Adams, Paul D.},

  abstractNote = {Accurate geometric restraints are vital in the automation of macromolecular crystallographic structure refinement. A set of restraints for the Fe 4 S 4 cubane-type cluster was created using the Cambridge Structural Database (CSD) and high-resolution structures from the Protein Data Bank. Geometries from each source were compared and pairs of refinements were performed to validate these new restraints. In addition to the restraints internal to the cluster, the CSD was mined to generate bond and angle restraints to be applied to the most common linking motif for Fe 4 S 4 : coordination of the four Fe atoms to the side-chain sulfurs of four cysteine residues. Furthermore, computational tools were developed to assist researchers when refining Fe 4 S 4 -containing proteins.},

  doi          = {10.1107/S205979831801519X},

  journal      = {Acta Crystallographica Section D Structural Biology},

  number       = 1,

  volume       = 75,

  place        = {United Kingdom},

  year         = {2019},

  month        = {1}

}

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DOI: 10.1107/S205979831801519X

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