DENFERT version 2: extension of ab initio structural modelling of hydrated biomolecules to the case of small-angle neutron scattering data

Koutsioumpas, Alexandros; Pérez, Javier; Jaksch, Sebastian

doi:10.1107/S1600576716003393

Journal Article

FZJ-2016-02115

DENFERT version 2: extension of ab initio structural modelling of hydrated biomolecules to the case of small-angle neutron scattering data

Koutsioumpas, A. (Corresponding author)FZJ* ; Jaksch, S.FZJ* ; Pérez, J.

2016
Munksgaard Copenhagen

Journal of applied crystallography 49(2), 690 - 695 (2016) [10.1107/S1600576716003393]

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Please use a persistent id in citations: http://hdl.handle.net/2128/13081 doi:10.1107/S1600576716003393

Abstract: Following the introduction of the program DENFERT [Koutsioubas & Pérez (2013). J. Appl. Cryst. 46, 1884–1888 ], which takes into account the hydration layer around solvated biological molecules during ab initio restorations of low-resolution molecular envelopes from small-angle X-ray scattering data, the present work introduces the second version of the program, which provides the ability to treat neutron scattering data sets. By considering a fully interconnected and hydrated model during the entire minimization process, it has been possible to simplify the user input and reach more objective shape reconstructions. Additionally, a new method is implemented for the subtraction of the contribution of internal inhomogeneities of biomolecules to the measured scattering. Validation of the overall approach is performed by successfully recovering the shape of various protein molecules from experimental neutron and X-ray solution scattering data.

Keyword(s): Health and Life (1st) ; Health and Life (1st) ; Biology (2nd)

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