Artykuł w czasopiśmie
Brak miniatury
Licencja
ClosedAccessDostęp zamknięty
 

Refinements on electron diffraction data of beta-glycine in MoPro: a quest for an improved structure model

Uproszczony widok
cris.lastimport.scopus2024-02-12T19:50:34Z
dc.abstract.enThe advancement in 3D electron diffraction (3D ED) techniques that lead to a revolution in molecular structure determination using nano-sized crystals is now achieving atomic resolution. The structures can be obtained from 3D ED data with tools similar to those used for X-ray structure determination. In this context, the MoPro software, originally designed for structure and charge density refinements using X-ray diffraction data, has been adapted. Structure refinement on 3D ED data was achieved via implementation of electron scattering factors available in the literature and by application of the Mott–Bethe equation to X-ray scattering factors computed from the multipolar atom model. The multipolar model was parametrized using the transferable pseudoatom databanks ELMAM2 and UBDB. Applying the independent atom model (IAM), i.e. spherical neutral atom refinement, to 3D ED data on-glycine in MoPro resulted in structure and refinement statistics comparable to those obtained from other well known software. Use of the transferred aspherical atom model (TAAM) led to improvement of the refinement statistics and a better fit of the model to the 3D ED data as compared with the spherical atom refinement. The anisotropic displacement parameters of non-H atoms appear underestimated by typically 0.003 A˚ 2 for the non-H atoms in IAM refinement compared with TAAM. Thus, MoPro is shown to be an effective tool for crystal structure refinement on 3D ED data and allows use of a spherical or a multipolar atom model. Electron density databases can be readily transferred with no further modification needed when the Mott–Bethe equation is applied.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorDominiak, Paulina
dc.contributor.authorGruza, Barbara
dc.contributor.authorChodkiewicz, Michał Leszek
dc.contributor.authorJelsch, Christian
dc.contributor.authorJha, Kunal
dc.date.accessioned2024-01-25T19:08:51Z
dc.date.available2024-01-25T19:08:51Z
dc.date.issued2021
dc.description.financePublikacja bezkosztowa
dc.description.number4
dc.description.volume54
dc.identifier.doi10.1107/S160057672100580X
dc.identifier.issn0021-8898
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/118140
dc.identifier.weblinkhttp://journals.iucr.org/j/issues/2021/04/00/te5073/te5073.pdf
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Applied Crystallography
dc.relation.pages1234-1243
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enelectron diffraction
dc.subject.enmultipolar atoms database
dc.subject.enindependent atom model (IAM)
dc.subject.entransferred aspherical atom model (TAAM)
dc.subject.enMoPro
dc.subject.enquan
dc.titleRefinements on electron diffraction data of beta-glycine in MoPro: a quest for an improved structure model
dc.typeJournalArticle
dspace.entity.typePublication