ISIS Neutron and Muon Source Data Journal

Testing the Validity of Models to Describe the Protein Dynamics from EFWS data

Abstract: Zaccai et al. proposed to build up a neutron Dynamics Data Bank which would be populated with dynamical data of biological macromolecules measured with different techniques, neutron scattering, MD simulations and NMR. The aim is to find trends towards a global picture of the dynamics of biomolecules. However, there still exist large gaps between simulations and experiments, but also questions about how to systematically analyse the scattering data to be compared with simulations. We have chosen a simple protein, alpha-lactalbumin, to test the validity of several models when fitting elastic fixed window scan data to obtain mean square displacements, as a function of hydration and as a function of Ca additive. Fits to initial data from three spectrometers of varying resolution have surfaced some issues one of which is the need for low Q data, for which we are missing data.

Principal Investigator: Dr Victoria Garcia Sakai
Experimenter: Professor Judith Peters
Experimenter: Mr Dominik Zeller

DOI: 10.5286/ISIS.E.RB1720432

ISIS Experiment Number: RB1720432

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 Victoria Garcia Sakai et al; (2017): Testing the Validity of Models to Describe the Protein Dynamics from EFWS data, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1720432

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