Analysis and modeling of SDS and DPC micelle SAXS data for membrane protein solution structure characterization

POZZA, Alexandre; Bonneté, Françoise

doi:10.1016/j.dib.2023.108915

Cited by 5 publications

(23 citation statements)

References 15 publications

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“…Figure also presents an oil-free control (triangles) of 4% SDS micelles in 0.5% NaCl brine. Figure S5 in the SI presents the ellipsoidal core–shell fit of the control system considering a headgroup shell thickness of 1.1 Å and an equatorial radius of 16.4 Å, which is smaller than SDS’s tail parameter L = 20 Å listed in Table , but it is close to the equatorial radius of 17.8 Å reported by Pozza and Bonneté obtained via Synchrotron SAXS . The same article reported a shell thickness of 4.85 Å, which was obtained considering a scattering length density (SLD) for the SDS headgroup of 13.28 × 10 –6 Å –2 , which is substantially smaller than the SLD = 22 × 10 –6 Å –2 used in this work for the sulfate headgroup.…”

Section: Resultssupporting

confidence: 63%

“…Figure S5 in the SI presents the ellipsoidal core−shell fit of the control system considering a headgroup shell thickness of 1.1 Å and an equatorial radius of 16.4 Å, which is smaller than SDS's tail parameter L = 20 Å listed in Table 1, but it is close to the equatorial radius of 17.8 Å reported by Pozza and Bonnetéobtained via Synchrotron SAXS. 31 The same article reported a shell thickness of 4.85 Å, The system is a Type I μE system produced with 0.5% NaCl. The control system is an oil-free (triangles) micellar system at 0.5% NaCl.…”

Section: Saxs-based Determination Of CC For Alkyl Sulfatementioning

confidence: 99%

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The Characteristic Curvature (Cc) of Ionic Surfactants Assessed via Small-Angle X-ray Scattering

Leng,

Acosta

2023

Langmuir

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Section: Resultssupporting

confidence: 63%

Section: Saxs-based Determination Of CC For Alkyl Sulfatementioning

confidence: 99%

The Characteristic Curvature (Cc) of Ionic Surfactants Assessed via Small-Angle X-ray Scattering

Leng,

Acosta

2023

Langmuir

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“…, but it is close to the equatorial radius of 17.8 Å reported by Pozza and Bonneté obtained via Synchrotron SAXS29 . The same article reports a shell thickness of 4.85 Å, which was obtained considering a scattering length density https://doi.org/10.26434/chemrxiv-2023-drq7n ORCID: https://orcid.org/0000-0002-8186-1093 Content not peer-reviewed by ChemRxiv.…”

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confidence: 88%

The characteristic curvature (Cc) of ionic surfactants assessed via Small-Angle X-ray Scattering (SAXS)

Leng

Acosta

2023

Preprint

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The characteristic curvature (Cc), within the Hydrophilic-Lipophilic Difference + Net (Hn) -Average (Ha) Curvature (HLD-NAC) framework, is the dimensionless net curvature, Hn∙L (L is the surfactant’s tail length parameter), that a surfactant acquires at the characteristic condition (T=25°C, no added cosurfactants, oil with an equivalent alkane carbon number (EACN) of zero, and for ionic surfactants, a total salinity (S) of 1 g NaCl/100 mL). A recent article demonstrated the validity of the Cc concept, where Hn was assessed via oil and water solubilization radii. Here, we assess Hn from the characteristic length (ξ) obtained from the analysis of SAXS profiles of microemulsions produced at semi-characteristic conditions (characteristic condition, but varying S). The predicted relationship, -L∙Hnsemi-characteristic = Ccbi + bi∙ln(S), was confirmed with the five ionic surfactants explored. The SAXS-assessed Cc (Cc = Ccbi/bi) values are consistent with those obtained from solubilization studies and phase inversion scans. The Cc-SAXS method provides a way to assess the hydrophobicity of ionic surfactants directly, avoiding the bias that could be introduced by cosurfactants in phase inversion studies; and minimizing the impact of potential uncertainties in the surfactant volume-to-area ratio (vs/as) required to calculate the solubilization radii in the solubilization method.

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“…Figure 2a displays the PDF functions derived from the SAXS data measured/published on micelles made by three different types of monomers: the blue curve for PS20 [12], the red curve for DPC [13], and the green curve for VitE-TPGS [4]. Figure 2b shows the corresponding PDF first derivatives for the same three cases.…”

Section: 𝜀 𝑁 δ𝜌mentioning

confidence: 99%

“…In the following: (i) we discuss how to graphically estimate-from the PDF first derivative-the core and shell sizes of the micelle under study; (ii) we derive analytical equations useful both for determining the core-shell and shell-buffer electron density contrasts, starting from the core and shell sizes derived graphically; (iii) we apply the new proposed graphical-analytical approach, whose mathematical details are reported in Appendix A, to micelles formed by different surfactants that have been previously characterized, namely PS20 [12], DPC and SDS [13], and VitE-TPGS with and without a PSC [4]. This comparison with literature data helped us validate the new graphicalanalytical method and demonstrate its potentiality compared to the conventional approach based on the current SAXS/PDF simulation software [5][6][7][8][9][10].…”

mentioning

confidence: 99%

Characterization of Surfactant Spheroidal Micelle Structure for Pharmaceutical Applications: A Novel Analytical Framework

De Caro,

Stoll,

Grandeury

et al. 2024

Pharmaceutics

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We introduce an innovative theoretical framework tailored for the analysis of Pair Distribution Function (PDF) data derived from Small-Angle X-ray Scattering (SAXS) measurements of core-shell micelles. The new approach involves the exploitation of the first derivative of the PDF and the derivation of analytical equations to solve the core-shell micelle structure under the hypothesis of a spheroidal shape. These analytical equations enable us to determine the micelle’s aggregation number, degree of ellipticity, and contrast in electron density between the core-shell and shell-buffer regions after having determined the whole micelle size and its shell size from the analysis of the first derivative of the PDF. We have formulated an overdetermined system of analytical equations based on the unknowns that characterize the micelle structure. This allows us to establish a Figure of Merit, which is utilized to identify the most reliable solution within the system of equations.

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Analysis and modeling of SDS and DPC micelle SAXS data for membrane protein solution structure characterization

Cited by 5 publications

References 15 publications

The Characteristic Curvature (Cc) of Ionic Surfactants Assessed via Small-Angle X-ray Scattering

The Characteristic Curvature (Cc) of Ionic Surfactants Assessed via Small-Angle X-ray Scattering

The characteristic curvature (Cc) of ionic surfactants assessed via Small-Angle X-ray Scattering (SAXS)

Characterization of Surfactant Spheroidal Micelle Structure for Pharmaceutical Applications: A Novel Analytical Framework

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