Bahrami A, Tonelli M, Sahu SC, Singarapu KK, Eghbalnia HR, et al. (2012) Robust, Integrated Computational Control of NMR Experiments to Achieve Optimal Assignment by ADAPT-NMR. PLoS ONE 7(3): e33173. doi:10.1371/journal.pone.0033173 (PLOS One link)
Lee W, Hu K, Tonelli M, Bahrami A, Neuhardt E, Glass KC, Markley JL. (2013) Fast automated protein NMR data collection and assignment by ADAPT-NMR on Bruker spectrometers. Journal of Magnetic Resonance. Aug 30;236C:83-88. doi: 10.1016/j.jmr.2013.08.010 (JMR link)
ADAPT-NMR (Assignment-directed Data collection Algorithm utilizing a Probabilistic Toolkit in NMR) is a fully automated method for integration of protein NMR data collection, chemical shift assignment, and secondary structure determination.
ADAPT-NMR optimizes a fast data collection path involving multiple reduced dimensionality experiments so as to most efficiently realize complete resonance assignment and secondary structure determination of a protein while spectra are being collected on-the-fly.
With the sample in the NMR probe, ADAPT-NMR directs the NMR spectrometer to collect the optimal 2D plane of the most favorable experiment and then analyzes the resulting spectra to determine the positions of the peaks and to update the spins systems, chemical shift assignment, and the secondary structure of the protein. The procedure continues until the collected data support comprehensive peak identification, chemical shift assignments at the desired level of completeness, and protein secondary structure determination.
The process does not involve manual intervention and in favorable cases requires less than a day.
We also provide ADAPT-NMR Enhancer program for visualization and verification of ADAPT-NMR results.
Lee W, Bahrami A, Markley JL. (2013) ADAPT-NMR Enhancer: complete package for reduced dimensionality in protein NMR spectroscopy. Bioinformatics. 2013 Feb 15;29(4):515-7. doi: 10.1093/bioinformatics/bts692. Epub 2012 Dec 7. (Bioinformatics link)
A service offered by the National Magnetic Resonance Facility at Madison. Updated Sep 2013.