PONDEROSA-C/S: client–server based software package for automated protein 3D structure determination

摘要

Peak-picking Of Noe Data Enabled by Restriction Of Shift Assignments-Client Server (PONDEROSA-C/S) builds on the original PONDEROSA software (Lee et al. in Bioinformatics 27:1727–1728. doi:10.1093/bioinformatics/btr200, ) and includes improved features for structure calculation and refinement. PONDEROSA-C/S consists of three programs: Ponderosa Server, Ponderosa Client, and Ponderosa Analyzer. PONDEROSA-C/S takes as input the protein sequence, a list of assigned chemical shifts, and nuclear Overhauser data sets (¹³C- and/or ¹⁵N-NOESY). The output is a set of assigned NOEs and 3D structural models for the protein. Ponderosa Analyzer supports the visualization, validation, and refinement of the results from Ponderosa Server. These tools enable semi-automated NMR-based structure determination of proteins in a rapid and robust fashion. We present examples showing the use of PONDEROSA-C/S in solving structures of four proteins: two that enable comparison with the original PONDEROSA package, and two from the Critical Assessment of automated Structure Determination by NMR (Rosato et al. in Nat Methods 6:625–626. doi:10.1038meth0909-625, ) competition. The software package can be downloaded freely in binary format from . Registered users of the National Magnetic Resonance Facility at Madison can submit jobs to the PONDEROSA-C/S server at , where instructions, tutorials, and instructions can be found. Structures are normally returned within 1–2 days.Electronic supplementary materialThe online version of this article (doi:10.1007/s10858-014-9855-x) contains supplementary material, which is available to authorized users.