KDSAXS: A tool for Analyzing Binding Equilibria with SAXS Data using Explicit Models

Gomes T, Ruiz L, Martin-Malpartida P, Bernadó P, Baptista A, Macias M, Cordeiro T
Journal of Molecular Biology :169103 (2025 Mar)

doi: 10.1016/j.jmb.2025.169103

Submitted to SASBDB: 2025 Mar 2 Published in SASBDB: 2025 Mar 28

SASDWN8 – β-Lactoglobulin A at 17.4 µM (pH 7.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM MOPS, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Nov 21 RgGuinier 1.9 nm Dmax 6.0 nm VolumePorod 31 nm3

SASDWP8 – β-Lactoglobulin A at 26.1 µM (pH 7.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM MOPS, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Nov 21 RgGuinier 2.0 nm Dmax 8.5 nm VolumePorod 30 nm3

SASDWQ8 – β-Lactoglobulin A at 34.8 µM (pH 7.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM MOPS, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Nov 21 RgGuinier 2.0 nm Dmax 8.5 nm VolumePorod 33 nm3

SASDWR8 – β-Lactoglobulin A at 52.2 µM (pH 7.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM MOPS, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Nov 21 RgGuinier 2.1 nm Dmax 9.0 nm VolumePorod 40 nm3

SASDWS8 – β-Lactoglobulin A at 69.6 µM (pH 7.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM MOPS, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Nov 21 RgGuinier 2.1 nm Dmax 9.0 nm VolumePorod 44 nm3

SASDWT8 – β-Lactoglobulin A at 78.3 µM (pH 7.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM MOPS, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Nov 21 RgGuinier 2.1 nm Dmax 10.0 nm VolumePorod 45 nm3

SASDWU8 – β-Lactoglobulin A at 104.3 µM (pH 7.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM MOPS, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Nov 21 RgGuinier 2.1 nm Dmax 9.5 nm VolumePorod 47 nm3

SASDWV8 – β-Lactoglobulin A at 130.4 µM (pH 7.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM MOPS, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Nov 21 RgGuinier 2.1 nm Dmax 10.0 nm VolumePorod 49 nm3

SASDWW8 – β-Lactoglobulin A at 156.5 µM (pH 7.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM MOPS, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Nov 21 RgGuinier 2.2 nm Dmax 10.5 nm VolumePorod 51 nm3

SASDWX8 – β-Lactoglobulin A at 260.9 µM (pH 7.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM MOPS, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Nov 21 RgGuinier 2.2 nm Dmax 9.5 nm VolumePorod 56 nm3

SASDWY8 – β-Lactoglobulin A at 16.3 µM (pH 3.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM citrate, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Dec 3 RgGuinier 2.2 nm Dmax 7.3 nm VolumePorod 55 nm3

SASDWZ8 – β-Lactoglobulin A at 19.6 μM (pH 3.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM citrate, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Dec 3 RgGuinier 2.1 nm Dmax 6.8 nm VolumePorod 48 nm3

SASDW29 – β-Lactoglobulin A at 27.2 μM (pH 3.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM citrate, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Dec 3 RgGuinier 2.2 nm Dmax 8.5 nm VolumePorod 57 nm3

SASDW39 – β-Lactoglobulin A at 28.8 μM (pH 3.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM citrate, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Dec 3 RgGuinier 2.2 nm Dmax 7.2 nm VolumePorod 47 nm3

SASDW49 – β-Lactoglobulin A at 38 μM (pH 3.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM citrate, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Dec 3 RgGuinier 2.2 nm Dmax 8.0 nm VolumePorod 60 nm3

SASDW59 – β-Lactoglobulin A at 58.2 μM (pH 3.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM citrate, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Dec 3 RgGuinier 2.2 nm Dmax 7.5 nm VolumePorod 53 nm3

SASDW69 – β-Lactoglobulin A at 87.5 μM (pH 3.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM citrate, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Dec 3 RgGuinier 2.2 nm Dmax 7.5 nm VolumePorod 53 nm3

SASDW79 – β-Lactoglobulin A at 116.3 μM (pH 3.0) Sample: Beta-lactoglobulin, 20 kDa Bos taurus protein Buffer: 20 mM citrate, 100 mM NaCl, 1 mM TCEP, pH: Experiment: SAXS data collected at BM29, ESRF on 2021 Dec 3 RgGuinier 2.2 nm Dmax 8.5 nm VolumePorod 51 nm3

SASDW89 – Proliferating Cell Nuclear Antigen (PCNA) sliding clamp Sample: Proliferating cell nuclear antigen trimer, 87 kDa Homo sapiens protein Buffer: 137 mM NaCl, 2.7 mM KCl, 10 mM sodium phosphate, 2 mM potassium phosphate (PBS), pH: 7 Experiment: SAXS data collected at EMBL P12, PETRA III on 2012 Apr 23 RgGuinier 3.4 nm Dmax 9.0 nm VolumePorod 137 nm3

SASDW99 – Proliferating cell nuclear antigen:PCNA-associated factor (PCNA:P15) titration, 150 µM:30 µM Sample: Proliferating cell nuclear antigen trimer, 87 kDa Homo sapiens protein PCNA-associated factor monomer, 12 kDa Homo sapiens protein Buffer: 137 mM NaCl, 2.7 mM KCl, 10 mM sodium phosphate, 2 mM potassium phosphate (PBS), pH: 7 Experiment: SAXS data collected at EMBL P12, PETRA III on 2012 Apr 23 RgGuinier 3.5 nm Dmax 9.7 nm VolumePorod 128 nm3

SASDWA9 – Proliferating cell nuclear antigen:PCNA-associated factor (PCNA:P15) titration, 150 µM:60 µM Sample: Proliferating cell nuclear antigen trimer, 87 kDa Homo sapiens protein PCNA-associated factor monomer, 12 kDa Homo sapiens protein Buffer: 137 mM NaCl, 2.7 mM KCl, 10 mM sodium phosphate, 2 mM potassium phosphate (PBS), pH: 7 Experiment: SAXS data collected at EMBL P12, PETRA III on 2012 Apr 23 RgGuinier 3.5 nm Dmax 10.0 nm VolumePorod 158 nm3

SASDWB9 – Proliferating cell nuclear antigen:PCNA-associated factor (PCNA:P15) titration, 150 µM:90 µM Sample: Proliferating cell nuclear antigen trimer, 87 kDa Homo sapiens protein PCNA-associated factor monomer, 12 kDa Homo sapiens protein Buffer: 137 mM NaCl, 2.7 mM KCl, 10 mM sodium phosphate, 2 mM potassium phosphate (PBS), pH: 7 Experiment: SAXS data collected at EMBL P12, PETRA III on 2012 Apr 23 RgGuinier 3.7 nm Dmax 11.0 nm VolumePorod 184 nm3

SASDWC9 – Proliferating cell nuclear antigen:PCNA-associated factor (PCNA:P15) titration, 150 µM:150 µM Sample: Proliferating cell nuclear antigen trimer, 87 kDa Homo sapiens protein PCNA-associated factor monomer, 12 kDa Homo sapiens protein Buffer: 137 mM NaCl, 2.7 mM KCl, 10 mM sodium phosphate, 2 mM potassium phosphate (PBS), pH: 7 Experiment: SAXS data collected at EMBL P12, PETRA III on 2012 Apr 23 RgGuinier 3.7 nm Dmax 11.0 nm VolumePorod 219 nm3

SASDWD9 – Proliferating cell nuclear antigen:PCNA-associated factor (PCNA:P15) titration, 150 µM:200 µM Sample: Proliferating cell nuclear antigen trimer, 87 kDa Homo sapiens protein PCNA-associated factor monomer, 12 kDa Homo sapiens protein Buffer: 137 mM NaCl, 2.7 mM KCl, 10 mM sodium phosphate, 2 mM potassium phosphate (PBS), pH: 7 Experiment: SAXS data collected at EMBL P12, PETRA III on 2012 Apr 23 RgGuinier 3.7 nm Dmax 11.0 nm VolumePorod 208 nm3

SASDWE9 – Proliferating cell nuclear antigen:PCNA-associated factor (PCNA:P15) titration, 150 µM:300 µM Sample: Proliferating cell nuclear antigen trimer, 87 kDa Homo sapiens protein PCNA-associated factor monomer, 12 kDa Homo sapiens protein Buffer: 137 mM NaCl, 2.7 mM KCl, 10 mM sodium phosphate, 2 mM potassium phosphate (PBS), pH: 7 Experiment: SAXS data collected at EMBL P12, PETRA III on 2012 Apr 23 RgGuinier 3.9 nm Dmax 11.5 nm VolumePorod 194 nm3

SASDWF9 – Proliferating cell nuclear antigen:PCNA-associated factor (PCNA:P15) titration, 150 µM:370 µM Sample: Proliferating cell nuclear antigen trimer, 87 kDa Homo sapiens protein PCNA-associated factor monomer, 12 kDa Homo sapiens protein Buffer: 137 mM NaCl, 2.7 mM KCl, 10 mM sodium phosphate, 2 mM potassium phosphate (PBS), pH: 7 Experiment: SAXS data collected at EMBL P12, PETRA III on 2012 Apr 23 RgGuinier 3.7 nm Dmax 11.0 nm VolumePorod 187 nm3