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SASDMX6 – 40-mer single stranded DNA inhibitor of DNA dC->dU-editing enzyme APOBEC3G

40-mer single stranded inhibitory DNA experimental SAS data
DAMFILT model
Sample: 40-mer single stranded inhibitory DNA monomer, 12 kDa DNA
Buffer: 50 mM phosphate pH 6.0, 200 mM NaCl, 2 mM β-mercaptoethanol (β-ME), 5% glycerol, 200 µM Na2-EDTA, pH: 6
Experiment: SAXS data collected at SAXS/WAXS, Australian Synchrotron on 2019 Aug 8
Small-Angle X-ray Scattering (SAXS) Measurements of APOBEC3G Provide Structural Basis for Binding of Single-Stranded DNA and Processivity Viruses 14(9):1974 (2022)
Barzak F, Ryan T, Mohammadzadeh N, Harjes S, Kvach M, Kurup H, Krause K, Chelico L, Filichev V, Harjes E, Jameson G
RgGuinier 3.2 nm
Dmax 11.8 nm
VolumePorod 26 nm3

SASDNU4 – Di[3-deoxy-D-manno-octulosonyl]-lipid A ammonium salt deposited onto silicon wafer (oriented sample anisotropic scattering, KDO2 control)

Di[3-deoxy-D-manno-octulosonyl]-lipid A (ammonium salt) experimental SAS data
OTHER [STATIC IMAGE] model
Sample: Di[3-deoxy-D-manno-octulosonyl]-lipid A (ammonium salt), unidentified lipid
Buffer: water, pH: 7
Experiment: SAXS data collected at G1, Cornell High Energy Synchrotron Source (CHESS) on 2018 Apr 1
Antimicrobial Peptide Mechanism Studied by Scattering-Guided Molecular Dynamics Simulation. J Phys Chem B (2022)
Allsopp R, Pavlova A, Cline T, Salyapongse AM, Gillilan RE, Di YP, Deslouches B, Klauda JB, Gumbart JC, Tristram-Nagle S

SASDNV4 – Di[3-deoxy-D-manno-octulosonyl]-lipid A ammonium salt deposited onto silicon wafer in the presence of antimicrobial peptide WLBU2 (oriented sample anisotropic scattering, KDO2-WLBU2)

Di[3-deoxy-D-manno-octulosonyl]-lipid A (ammonium salt) plus WLBU2 experimental SAS data
OTHER [STATIC IMAGE] model
Sample: Di[3-deoxy-D-manno-octulosonyl]-lipid A (ammonium salt) plus WLBU2, unidentified lipid
Buffer: water, pH: 7
Experiment: SAXS data collected at G1, Cornell High Energy Synchrotron Source (CHESS) on 2018 Apr 1
Antimicrobial Peptide Mechanism Studied by Scattering-Guided Molecular Dynamics Simulation. J Phys Chem B (2022)
Allsopp R, Pavlova A, Cline T, Salyapongse AM, Gillilan RE, Di YP, Deslouches B, Klauda JB, Gumbart JC, Tristram-Nagle S

SASDNW4 – Gram-negative bacteria lipid membrane mimic deposited onto silicon wafer (oriented sample anisotropic scattering)

1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(10-rac-glycerol) sodium salt, 10,30-bis-[1,2-dioleoyl-sn-glycero-3-phospho]-sn-glycerol (7:2:1) experimental SAS data
OTHER [STATIC IMAGE] model
Sample: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(10-rac-glycerol) sodium salt, 10,30-bis-[1,2-dioleoyl-sn-glycero-3-phospho]-sn-glycerol (7:2:1), lipid
Buffer: water, pH: 7
Experiment: SAXS data collected at ID7A1 BioSAXS / HP-Bio Beamline, Cornell High Energy Synchrotron Source (CHESS) on 2021 Jun 23
Antimicrobial Peptide Mechanism Studied by Scattering-Guided Molecular Dynamics Simulation. J Phys Chem B (2022)
Allsopp R, Pavlova A, Cline T, Salyapongse AM, Gillilan RE, Di YP, Deslouches B, Klauda JB, Gumbart JC, Tristram-Nagle S

SASDNY4 – Gram-positive bacteria lipid membrane mimic deposited onto silicon wafer (oriented sample anisotropic scattering)

1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(10-rac-glycerol), 1,2-dioleoyl-3-trimethylammonium-propane, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine, 10,30-bis-[1,2-dioleoyl-sn-glycero-3-phos experimental SAS data
OTHER [STATIC IMAGE] model
Sample: 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(10-rac-glycerol), 1,2-dioleoyl-3-trimethylammonium-propane, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine, 10,30-bis-[1,2-dioleoyl-sn-glycero-3-phos, lipid
Buffer: water, pH: 7
Experiment: SAXS data collected at G1, Cornell High Energy Synchrotron Source (CHESS) on 2018 Apr 1
Antimicrobial Peptide Mechanism Studied by Scattering-Guided Molecular Dynamics Simulation. J Phys Chem B (2022)
Allsopp R, Pavlova A, Cline T, Salyapongse AM, Gillilan RE, Di YP, Deslouches B, Klauda JB, Gumbart JC, Tristram-Nagle S

SASDN25 – Lipopolysaccharide outer membrane of the Gram-negative bacteria Pseudomonas aeruginosa deposited onto silicon wafer (oriented sample anisotropic scattering, LPS control)

Lipopolysaccharide experimental SAS data
OTHER [STATIC IMAGE] model
Sample: Lipopolysaccharide, Pseudomonas aeruginosa lipid
Buffer: water, pH: 7
Experiment: SAXS data collected at G1, Cornell High Energy Synchrotron Source (CHESS) on 2018 Jun 1
Antimicrobial Peptide Mechanism Studied by Scattering-Guided Molecular Dynamics Simulation. J Phys Chem B (2022)
Allsopp R, Pavlova A, Cline T, Salyapongse AM, Gillilan RE, Di YP, Deslouches B, Klauda JB, Gumbart JC, Tristram-Nagle S

SASDN35 – Lipopolysaccharide outer membrane of the Gram-negative bacteria Pseudomonas aeruginosa deposited onto silicon wafer in the presence of antimicrobial peptide WLBU2 (LPS-WLBU2, oriented sample anisotropic scattering)

Lipopolysaccharide plus WLBU2 experimental SAS data
OTHER [STATIC IMAGE] model
Sample: Lipopolysaccharide plus WLBU2 dimer, Pseudomonas aeruginosa lipid
Buffer: water, pH: 7
Experiment: SAXS data collected at G1, Cornell High Energy Synchrotron Source (CHESS) on 2018 Jun 1
Antimicrobial Peptide Mechanism Studied by Scattering-Guided Molecular Dynamics Simulation. J Phys Chem B (2022)
Allsopp R, Pavlova A, Cline T, Salyapongse AM, Gillilan RE, Di YP, Deslouches B, Klauda JB, Gumbart JC, Tristram-Nagle S

SASDNM7 – Protease 1 from Pyrococcus horikoshii (PhP1) in Gd-HPDO3A

Deglycase PH1704 experimental SAS data
OTHER model
Sample: Deglycase PH1704 hexamer, 112 kDa Pyrococcus horikoshii (strain … protein
Buffer: 20 mM Tris pH 7.5, 150 mM NaCl, pH: 7.5
Experiment: SAXS data collected at SWING, SOLEIL on 2016 Jun 7
Medical contrast agents as promising tools for biomacromolecular SAXS experiments. Acta Crystallogr D Struct Biol 78(Pt 9):1120-1130 (2022)
Gabel F, Engilberge S, Schmitt E, Thureau A, Mechulam Y, Pérez J, Girard E
RgGuinier 3.2 nm
Dmax 9.2 nm
VolumePorod 140 nm3

SASDNN7 – Protease 1 from Pyrococcus horikoshii (PhP1) in iohexol

Deglycase PH1704 experimental SAS data
OTHER model
Sample: Deglycase PH1704 hexamer, 112 kDa Pyrococcus horikoshii (strain … protein
Buffer: 20 mM Tris pH 7.5 and 150 mM NaCl, pH: 7.5
Experiment: SAXS data collected at SWING, SOLEIL on 2016 Nov 26
Medical contrast agents as promising tools for biomacromolecular SAXS experiments. Acta Crystallogr D Struct Biol 78(Pt 9):1120-1130 (2022)
Gabel F, Engilberge S, Schmitt E, Thureau A, Mechulam Y, Pérez J, Girard E
RgGuinier 3.2 nm
Dmax 9.2 nm
VolumePorod 140 nm3

SASDPA4 – SAXS data for the trimeric C-phycocyanin

C-phycocyanin alpha subunitC-phycocyanin beta subunit experimental SAS data
GASBOR model
Sample: C-phycocyanin alpha subunit trimer, 53 kDa Arthrospira platensis protein
C-phycocyanin beta subunit trimer, 54 kDa Arthrospira platensis protein
Buffer: 150 mM NaCl, 20 mM Tris, pH: 7.6
Experiment: SAXS data collected at Rigaku MicroMax 007-HF, Moscow Institute of Physics and Technology (MIPT) on 2022 Apr 14
Anti-Stokes fluorescence excitation reveals conformational mobility of the C-phycocyanin chromophores Structural Dynamics 9(5):054701 (2022)
Tsoraev G, Protasova E, Klimanova E, Ryzhykau Y, Kuklin A, Semenov Y, Ge B, Li W, Qin S, Friedrich T, Sluchanko N, Maksimov E
RgGuinier 3.9 nm
Dmax 13.2 nm
VolumePorod 154 nm3