New Joint NMR / X-ray repository for protein structures

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  • Published: Sep 23, 2015
  • Author: Steve Down
  • Channels: UV/Vis Spectroscopy / NMR Knowledge Base / Chemometrics & Informatics / Infrared Spectroscopy / Proteomics / X-ray Spectrometry / Atomic / Base Peak / MRI Spectroscopy / Raman

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A repository for the NMR and X-ray crystallographic data of proteins has been established as part of the NIH Protein Structure Initiative, aimed at testing new protein structure algorithms and realising the full potential of NMR spectroscopy in this area.

The repository, which can be accessed here, will have structure pairs for at least one protein from the hundreds of protein domain families. It includes data that are separately available in the Protein Data Bank and BioMagResDB but the value lies in them now being available from one source.

In spite of the advantages that the data collection provides, it is not the be all and end all for protein structure determination. Writing in Protein Science, the research team declared “It demonstrates the need to develop improved computational methods for modeling dynamic protein structures as Boltzmann ensembles, the shortcomings of the current NMR ensembles in estimating the uncertainty and precision of NMR structure models, and the challenges in using X-ray crystal structures as ground truth descriptions of solution-state protein structures.”

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