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17–19 Sept 2018
Fakultät für Maschinenwesen der Technischen Universität München
Europe/Berlin timezone

Modeling of small-angle scattering data from proteins with modifications

17 Sept 2018, 16:30
1h 30m
Fakultät für Maschinenwesen der Technischen Universität München

Fakultät für Maschinenwesen der Technischen Universität München

Boltzmannstraße 15 85748 Garching b. München
Poster P3 Structure and dynamics in life sciences Poster session 1

Speaker

Dr Martin Schmiele (Niels Bohr Institutet, Københavns Universitet)

Description

For the analysis of solution small-angle scattering data of proteins a wide selection of software such as Crysol [1] exists. In the strict sense they are only designed for pure protein structures. Many proteins, however, come with modifications such as fatty acids, glycosyl groups [2] and bile acids [3].

In a few cases such modifications could be accurately modeled together with their underlying protein structure. E.g. for PEGylated hemoglobin, where the electron density of PEG and hemoglobin are very similar, a bead model for the protein and its modification could be successfully applied [4]. An analytical description of the scattering of the PEG chains (Gaussian chain model) worked well, too [5].

However, modifications often differ significantly from proteins with regard to their electron density and hydrophobicity and cannot always be modeled analytically. To account for the different specific density between the modification and the protein we implemented a model in the freely available "Will It Fit?" framework [6] which allows using different scaling factors for the displaced volumes of the modification- and protein-related atoms. The poster will give an overview on the modeling of proteins with modifications and show first results on solution SAXS data.

[1] J.Appl.Cryst. 28 768 (1995)
[2] Biophys.J. 96 153 (2009)
[3] Biochem. 43 5987 (2004)
[4] Biophys.J. 94 173 (2008)
[5] Langmuir 2015 31 8402 (2015)
[6] J.Appl.Cryst. 46 1894 (2013)

Primary authors

Dr Martin Schmiele (Niels Bohr Institutet, Københavns Universitet) Mr Lasse Sander Dreyer (Niels Bohr Institutet, Københavns Universitet) Dr Erik Brok (Niels Bohr Institutet, Københavns Universitet) Dr Gregory Neil Smith (Niels Bohr Institutet, Københavns Universitet) Prof. Lise Arleth (Niels Bohr Institutet, Københavns Universitet)

Presentation materials

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