Open Dataset XSLGMJSW

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


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.





Data collection technique


Journal DOI


Advanced Light Source




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]


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

Project Leader

John Tainer

[email protected]

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Complete Set of SAS Data Files

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Individual SAS Data Files (total 0)

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Supplemental Data and Supporting Materials (total 0)

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SAXS Similarity SAXS FrameSlice


  • 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: