title: Resolution ofab initioshapes determined from small-angle scattering.
abstract: Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of X-rays or neutrons (SAS) has recently become a mainstream structural method providing the overall three-dimensional structures of proteins, nucleic acids and complexes in solution. However, no quantitative resolution measure is available for SAS-derived models, which significantly hampers their validation and further use. Here, a method is derived for resolution assessment forab initioshape reconstruction from scattering data. The inherent variability of theab initioshapes is utilized and it is demonstrated how their average Fourier shell correlation function is related to the model resolution. The method is validated against simulated data for proteins with known high-resolution structures and its efficiency is demonstrated in applications to experimental data. It is proposed that henceforth the resolution be reported in publications and depositions ofab initioSAS models.
authors.affiliation: EMBL Hamburg c/o DESY, European Molecular Biology Laboratory, Notkestrasse 85, 22607 Hamburg, Germany; European Bioinformatics Institute (EMBL-EBI), European Molecular Biology Laboratory, Welcome Genome Campus, Hinxton, Cambridge CB10 1SD, England.
authors.forename: Anne T
authors.initials: AT
authors.lastname: Tuukkanen
authors.affiliation: European Bioinformatics Institute (EMBL-EBI), European Molecular Biology Laboratory , Welcome Genome Campus, Hinxton, Cambridge CB10 1SD, England.
authors.forename: Gerard J
authors.initials: GJ
authors.lastname: Kleywegt
authors.affiliation: EMBL Hamburg c/o DESY, European Molecular Biology Laboratory , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: Dmitri I
authors.initials: DI
authors.lastname: Svergun
keywords: ab initio modelling; small-angle scattering; spatial resolution