TY - JOUR

T1 - Ab initio determination of the shape of membrane proteins in a nanodisc

AU - Orioli, S.

AU - Hansen, C. G.Henning

AU - Arleth, L.

PY - 2021

Y1 - 2021

N2 - New software, called Marbles, is introduced that employs SAXS intensities to predict the shape of membrane proteins embedded into membrane nanodiscs. To gain computational speed and efficient convergence, the strategy is based on a hybrid approach that allows one to account for the contribution of the nanodisc to the SAXS intensity through a semi-analytical model, while the embedded membrane protein is treated as a set of beads, similarly to as in well known ab initio methods. The reliability and flexibility of this approach is proved by benchmarking the code, implemented in C++ with a Python interface, on a toy model and two proteins with very different geometry and size.

AB - New software, called Marbles, is introduced that employs SAXS intensities to predict the shape of membrane proteins embedded into membrane nanodiscs. To gain computational speed and efficient convergence, the strategy is based on a hybrid approach that allows one to account for the contribution of the nanodisc to the SAXS intensity through a semi-analytical model, while the embedded membrane protein is treated as a set of beads, similarly to as in well known ab initio methods. The reliability and flexibility of this approach is proved by benchmarking the code, implemented in C++ with a Python interface, on a toy model and two proteins with very different geometry and size.

KW - ab initio

KW - membrane proteins

KW - nanodiscs

KW - SAXS

KW - shape

U2 - 10.1107/S2059798320015405

DO - 10.1107/S2059798320015405

M3 - Journal article

C2 - 33559607

AN - SCOPUS:85100752286

VL - 77

SP - 176

EP - 193

JO - Acta Crystallographica Section D: Biological Crystallography

JF - Acta Crystallographica Section D: Biological Crystallography

SN - 2059-7983

ER -