A toolset for the solid-state NMR-based 3D structure calculations of proteins.

Abstract

Proteins can be found in all parts of life. The shape of the proteins can determine its functionality. By understanding their 3D structure, it can aid in the study of disease, medicine, body functions, and other aspects in life. A powerful instrument that plays a significant role in the analysis of protein is Nuclear Magnetic Resonance (NMR) Spectroscopy. It allows researchers to get insights into the metabolome of cells, tissues, biofluids, secretions, and overall etiology of the disease state. In cases where samples have low solubility with the common NMR solvents, solid-state NMR (ssNMR) spectroscopy is utilized. In recent years, the use of ssNMR for 3D structure determination of proteins has been on the rise especially for such samples. Still, one of the challenges that researchers face is a shortage of easy and user-friendly computational aids. To address this, we are introducing our comprehensive software solution by automating every step of the process and essentially transforming the task into a few clicks of the mouse. The workflow for 3D structure determination has been simplified down to only a few procedures. Starting with selection of an ssNMR spectrum, users can receive its 3D structure along with an abundance of statistical information and validation tools using our software. We have tested this toolset to test the usefulness and user-friendliness with different data sets available on Biological Magnetic Resonance Bank (BMRB).