Back

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 'Applying HT-SAXS to chemical ligand screening', Methods in Enzymology, 2023;678:331-350.

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.

Created

2022-08-05

Updated

2023-03-23

Data collection technique

HT-SAXS

Journal DOI

https://doi.org/10.1016/bs.mie.2022.09.022

Source

Advanced Light Source

Beamline

SIBYLS BL12.3.1

Wavelength

1.27 Å

Sample to Detector Distance

1.5 m

Submitting Author

Chris Brosey

University of Texas MD Anderson Cancer Center

United States of America

[email protected]

Collaborators

  • Greg Hura, Lawrence Berkeley National Laboratory
  • Kathryn Burnett, Lawrence Berkeley National Laboratory

Project Leader

John Tainer

[email protected]


Data Download Terms:

The data available for download is free to use, however by clicking a download link, it signifies that you agree to our Terms of Service and Privacy Policy.

Complete Set of SAS Data Files

The complete SAS dataset is downloadable as a zip file.

Individual SAS Data Files (total 0)

These are individual SAS data files that may be raw or processed (merged, etc.). These may or not be included in a zip file containing a larger dataset.

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
    • Uniprot ID: O95831
    • Sequence or Chemical Formula:
    • MVGAGAYAYKTMKEDEKRYNERISGLGLTPEQKQKKAALSASEGEEVPQDKAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQWNGKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLGRRRVEHHDHAVVSGRLAGENMTGAAKPYWHQSMFWSDLGPDVGYEAIGLVDSSLPTVGVFAKATAQDNPKSATEQSGTGIRSESETESEASEITIPPSTPAVPQAPVQGEDYGKGVIFYLRDKVVVGIVLWNIFNRMPIARKIIKDGEQHEDLNEVAKLFNIHEDLEVLFQ