Improvements of the REDCRAFT Software Package (1911.08612v1)

Abstract: Traditional approaches to elucidation of protein structures by NMR spectroscopy rely on distance restraints also known 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 previous works, the software package REDCRAFT has been presented as a means of harnessing the information containing in RDCs for structure calculation of proteins. In this work, we present significant improvements to the REDCRAFT package including: refinement of the decimation procedure, the inclusion of graphical user interface, adoption of NEF standards, and addition of scripts for enhanced protein modeling options. The improvements to REDCRAFT have resulted in the ability to fold proteins that the previous versions were unable to fold. For instance, we report the results of folding of the protein 1A1Z in the presence of highly erroneous data.