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      DENFERTversion 2: extension ofab initiostructural modelling of hydrated biomolecules to the case of small-angle neutron scattering data

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      Journal of Applied Crystallography

      International Union of Crystallography (IUCr)

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          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 initiorestorations 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.

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          Protein Identification and Analysis Tools on the ExPASy Server

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            Structure Analysis by Small-Angle X-Ray and Neutron Scattering

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              Real-space refinement of the structure of hen egg-white lysozyme.

               R. Diamond (1974)
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                Author and article information

                Journal
                JACGAR
                Journal of Applied Crystallography
                J Appl Crystallogr
                International Union of Crystallography (IUCr)
                1600-5767
                April 2016
                March 2016
                : 49
                : 2
                : 690-695
                Article
                10.1107/S1600576716003393
                © 2016

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