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    Hierarchical normal mode refinement of anisotropic thermal parameters for supramolecular complexes

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    Author
    Luo, Zhenwei
    Date
    2017-04-20
    Advisor
    Ma, Jianpeng
    Degree
    Master of Science
    Abstract
    In this thesis, we report a novel normal-mode based protocol for modeling anisotropic thermal motions of supramolecular complexes in x-ray crystallographic refinement, named HNMRef. The method models not only the global movements of the whole complex but also the deformational patterns of substructures. Compared with another widely adopted anisotropic thermal parameters refinement method—multi-group TLS, HNMRef delivers much more accurate thermal parameters for the complex and greatly simplifies the choice of substructure partition schemes. The effectiveness of the procedure is demonstrated on the refinements of a set of complexes with moderate resolutions. This protocol was shown to be able to significantly reduce the Rfree values of and improve the electron density maps. Moreover, the distribution of anisotropic thermal ellipsoids was much more consistent throughout the whole structure and agreed with the functional structure movements. We expect this protocol to be very effective in the anisotropic refinements of very large and flexible complexes with low or moderate-resolution x-ray diffraction data.
    Keyword
    Normal Mode Refinement; Multi-group TLS; Xray; Crystallography; Atomic Displacement Parameters
    Citation
    Luo, Zhenwei. "Hierarchical normal mode refinement of anisotropic thermal parameters for supramolecular complexes." (2017) Master’s Thesis, Rice University. https://hdl.handle.net/1911/96005.
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    Managed by the Digital Scholarship Services at Fondren Library, Rice University
    Physical Address: 6100 Main Street, Houston, Texas 77005
    Mailing Address: MS-44, P.O.BOX 1892, Houston, Texas 77251-1892
    Site Map