TY  - JOUR
AU  - Koutsioumpas, Alexandros
AU  - Jaksch, Sebastian
AU  - Pérez, Javier
TI  - DENFERT version 2: extension of ab initio structural modelling of hydrated biomolecules to the case of small-angle neutron scattering data
JO  - Journal of applied crystallography
VL  - 49
IS  - 2
SN  - 1600-5767
CY  - Copenhagen
PB  - Munksgaard
M1  - FZJ-2016-02115
SP  - 690 - 695
PY  - 2016
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000373702000043
DO  - DOI:10.1107/S1600576716003393
UR  - https://juser.fz-juelich.de/record/807087
ER  -