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Open Dataset XSLGMJSW


Apoptosis-Inducing Factor and a focused 2-Aminobenzothiazole Fragment Library

Abstract:

Using the allosteric oxidoreductase Apoptosis-Inducing Factor (AIF) as an exemplary system, we apply HT-SAXS to identify allosteric candidates among hits of a microscale thermophoresis ligand screen using a focused 2-aminobenzothiazole fragment library. This dataset is described in detail in an upcoming Methods in Enzymology manuscript.

Experimental description:

N-terminally truncated AIF (78-613) was expressed in bacteria and purified as described in Brosey et al, Structure, 2016. Purified AIF was exchanged into SAXS buffer by size-exclusion chromatography (Superdex 200 10/300) to ensure monodisperse protein. SAXS samples were prepared at 4 mg/mL with direct addition of DMSO or library fragments (10 mg/mL) to protein and SEC-matched buffers. HT-SAXS data were collected by mail-in service at ALS beamline 12.3.1 (SIBYLS) at Lawrence Berkeley National Laboratory.

File description:

File names are descriptive for DMSO or the ligand identifier.

Data collection technique:

HT-SAXS

Wavelength

1.27 Å

Sample to Detector Distance

1.5 m


Created: 2022-08-05

Updated: 2022-11-12

Submitting Author:

Chris Brosey

University of Texas MD Anderson Cancer Center

United States of America

[email protected]

Collaborators:

Project Leader:

John Tainer

[email protected]


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Complete Set of SAXS Data Files:

The complete SAXS dataset is downloadable as a zip file.


Sample SAXS Data Files (total 0):

These are individual SAXS data files that are included in the complete dataset, but are available separately for quick download as examples of what is contained in the zip file.


Supplemental Data and Supporting Materials (total 0):

These data and materials may include X-ray crystal structure coordinates, multi-angle light scattering data, .etc. It may also include additional details or methods pertaining to the SAXS experiments, or the researcher's interpretations of the results.


Open SAXS data analysis sites in a new tab using these links:

SAXS Similarity SAXS FrameSlice


Sample:

  • Macromolecule 1: AIF
    • Sample Full Name: Apoptosis-Inducing Factor
    • Sample Type: Protein
    • Source Organism: Homo sapiens
    • Source Organism NCBI Taxonomy ID: 1758
    • Expression System: Escherichia coli
    • Expression NCBI Taxonomy ID: 9606
    • Sequence or Chemical Formula:
    • MVGAGAYAYKTMKEDEKRYNERISGLGLTPEQKQKKAALSASEGEEVPQDKAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQWNGKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLGRRRVEHHDHAVVSGRLAGENMTGAAKPYWHQSMFWSDLGPDVGYEAIGLVDSSLPTVGVFAKATAQDNPKSATEQSGTGIRSESETESEASEITIPPSTPAVPQAPVQGEDYGKGVIFYLRDKVVVGIVLWNIFNRMPIARKIIKDGEQHEDLNEVAKLFNIHEDLEVLFQ