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Paramagnetism-Based Restraints for Xplor-NIH

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Abstract

Modules that use paramagnetism-based NMR restraints have been developed and integrated in the well known program for solution structure determination Xplor-NIH; the complete set of such modules is called PARArestraints for Xplor-NIH. Paramagnetism-based restraints are paramagnetic relaxation enhancements, pseudocontact shifts, residual dipolar couplings due to metal and overall magnetic anisotropy, and cross correlation between Curie relaxation and nuclear-nuclear dipolar relaxation. The complete program has been tested by back-calculating NOEs and paramagnetism-based restraints from the X-ray structure of cytochrome c 553 from B. pasteurii. Furthermore, the same experimental restraints previously used to determine the solution structure of cytochrome c 553 itself, of cytochrome b 5, and of calbindin D9k with the program PARAMAGNETIC DYANA, have been used for structure calculations by using PARArestraints for Xplor-NIH. The agreement between the two programs is quite satisfactory and validates both protocols.

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Authors and Affiliations

  1. CERM and Department of Chemistry, University of Florence, via L. Sacconi, 6, I-50019, Sesto Fiorentino, Italy

    Lucia Banci, Ivano Bertini, Gabriele Cavallaro & Andrea Giachetti

  2. CERM and Department of Agricultural Biotechnology, University of Florence, via L. Sacconi, 6, I-50019, Sesto Fiorentino, Italy

    Claudio Luchinat & Giacomo Parigi

Authors
  1. Lucia Banci
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  2. Ivano Bertini
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  3. Gabriele Cavallaro
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  4. Andrea Giachetti
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  5. Claudio Luchinat
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  6. Giacomo Parigi
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Correspondence to Ivano Bertini.

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Banci, L., Bertini, I., Cavallaro, G. et al. Paramagnetism-Based Restraints for Xplor-NIH. J Biomol NMR 28, 249–261 (2004). https://doi.org/10.1023/B:JNMR.0000013703.30623.f7

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