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

TL;DR

This study determines the minimal residual dipolar coupling data needed for accurate NMR-based protein structure calculation of PF2048.1 using REDCRAFT, reducing reliance on time-consuming NOE data.

Contribution

It establishes the lowest RDC data requirements for successful structure determination of PF2048.1 with REDCRAFT, demonstrating feasibility with minimal data sets.

Findings

Successful structure calculation with as little as {CN, NH} RDC data.

Achieved structure accuracy within 0.533 Å of the target.

Reduced data requirements improve efficiency of NMR structure determination.

Abstract

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 0.533{\AA} of the target structure.