ISIS Neutron and Muon Source Data Journal

Combined experimental and computational study on the influence of labelling on protein dynamics

Abstract: IR labels can be used to study local environments in proteins in a site-selective manner. Neutron scattering experiments complement Raman and IR spectroscopy by delivering information about delocalized vibrational modes that might be vital for enzyme activity. Combining these experimental methods opens up new possibilities to better understand how proteins work. We want to investigate for the first time how IR labelling influences global protein dynamics of T4 lysozyme by using neutron scattering spectroscopy. The IR label itself has a distinct vibrational mode around 2160 cm^-1 that is sensitive towards the local microenvironment around the label. Density of state calculations based on molecular dynamics simulations predict changes in the 2-10 THz region upon labelling indicating changes in global dynamics. The TOSCA spectrometer allows us to observe both energy ranges at the same time.

Principal Investigator: Dr Stephan Niebling
Experimenter: Dr Tilo Seydel
Experimenter: Dr Arwen Pearson
Experimenter: Professor Nils Huse
Experimenter: Professor Henning Tidow
Experimenter: Dr Svemir Rudic
Experimenter: Mrs Stephanie Kesgin-Schaefer

DOI: 10.5286/ISIS.E.RB1820168

ISIS Experiment Number: RB1820168

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Stephan Niebling et al; (2018): Combined experimental and computational study on the influence of labelling on protein dynamics, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1820168

Data is released under the CC-BY-4.0 license.