Paramagnetic-Iterative Relaxation Matrix Approach

doi:10.17605/OSF.IO/6ADRZ

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Supporting Information for the publication "Paramagnetic-Iterative Relaxation Matrix Approach – Extracting PRE-Restraints from NOESY Spectra for 3D Structure Elucidation of Biomolecules" published in Journal of Biomolecular NMR. The folder contains sricpts, pdb-files and data sets used for the publication. The python script can be incorporated into an aria1.2 structure calculation procedure to iteratively improve the structure of paramagnetically labelled biomolecules. To do so the script evaluated experimental NOE intensity data (in the presence and absence of a spin label) with a full relaxation matrix approach.

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