Paper detail

An Investigation of Minimum Data Requirement for Successful Structure Determination of Pf2048.1 with REDCRAFT

Traditional approaches to elucidation of protein structures by NMR spectroscopy rely on distance restraints also know as nuclear Overhauser effects (NOEs). The use of NOEs as the primary source of structure determination by NMR spectroscopy is time consuming and expensive. Residual Dipolar Couplings (RDCs) have become an alternate approach for structure calculation by NMR spectroscopy. In this work we report our results for structure calculation of the novel protein PF2048.1 from RDC data and establish the minimum data requirement for successful structure calculation using the software package REDCRAFT. Our investigations start with utilizing four sets of synthetic RDC data in two alignment media and proceed by reducing the RDC data to the final limit of {CN, NH} and {NH} from two alignment media respectively. Our results indicate that structure elucidation of this protein is possible with as little as {CN, NH} and {NH} to within 0.533Å of the target structure.