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{
"code": "SASDX74",
"status": "Published",
"type_of_curve": "SEC-SAS",
"angular_unit": "1/A",
"project": {
"title": "Unique structural and ligand-binding properties of the <i>Staphylococcus aureus</i>\n serine hydrolase FphE",
"publication": {
"title": "Unique structural and ligand-binding properties of the <i>Staphylococcus aureus</i>\n serine hydrolase FphE",
"author_list": "Jo J, Upadhyay T, You X, Bennett J, Lee H, Bogyo M, Fellner M",
"journal": "Proceedings of the National Academy of Sciences",
"doi": "10.1073/pnas.2532683123",
"pmid": null,
"published_date": "2026 Mar 24"
},
"status": "released",
"submitted_date": "2025-05-02",
"released_date": "2026-03-24"
},
"pddf_data": "https://www.sasbdb.org/media/p_of_R_files/SASDX74.out",
"intensities_data": "https://www.sasbdb.org/media/intensities_files/SASDX74.dat",
"intensities_log_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDX74_dat_img.png",
"intensities_kratky_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDX74_kratky_img.png",
"pddf_plot": "https://www.sasbdb.org/media/p_of_R_files/pofr_images/SASDX74_pofr_img.png",
"intensities_guinier_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDX74_guinier_img.png",
"sascif_data": "https://www.sasbdb.org/media/sascif/sascif_files/SASDX74.sascif",
"experiment": {
"instrument": {
"detector": {
"type": null,
"name": "Pilatus3 X 2M",
"resolution": 172.0
},
"name": "Australian Synchrotron",
"city": "Melbourne",
"country": "Australia",
"beamline_name": "BioSAXS",
"beam_geometry": null,
"type_of_source": "X-ray synchrotron",
"point_source": null,
"line_collimation": null,
"sample_path_length": null,
"line_collimation_slitlength": null,
"line_collimation_integrationwidth": null,
"xray_energy": null,
"beam_profile_ah": null,
"beam_profile_al": null
},
"sample": {
"molecule": [
{
"long_name": "S-formylglutathione hydrolase",
"short_name": null,
"sequence": "GPGMAYISLNYHSPTIGMHQNLTVILPEDQSFFNSDTTVKPLKTLMLLHGLSSDETTYMRYTS\r\nIERYANEHKLAVIMPNVDHSAYANMAYGHSYYDYILEVYDYVHQIFPLSKKRDDNFIAGH\r\nSMGGYGTIKFALTQGDKFAKAVPLSAVFEAQNLMDLEWNDFSKEAIIGNLSSVKGTEHDP\r\nYYLLDKAVAEDKQIPKLLIMCGKQDFLYQDNLDFIDYLSRINVPYQFEDGPGDHDYAYWD\r\nQAIKRAITWMVND",
"organism": "Staphylococcus aureus (strain USA300)",
"uniprot_code": "A0A0H2XFN6",
"uniprot_range_first": 1,
"uniprot_range_last": 253,
"oligomerization": "dimer",
"molecular_type": "protein",
"uniprot_sequence": "MAYISLNYHSPTIGMHQNLTVILPEDQSFFNSDTTVKPLKTLMLLHGLSSDETTYMRYTS\nIERYANEHKLAVIMPNVDHSAYANMAYGHSYYDYILEVYDYVHQIFPLSKKRDDNFIAGH\nSMGGYGTIKFALTQGDKFAKAVPLSAVFEAQNLMDLEWNDFSKEAIIGNLSSVKGTEHDP\nYYLLDKAVAEDKQIPKLLIMCGKQDFLYQDNLDFIDYLSRINVPYQFEDGPGDHDYAYWD\nQAIKRAITWMVND",
"mw": 29.307,
"total_mw": 58.614,
"number_molecules": 2,
"complex_state": false,
"deuteration": null,
"molecule_source": "biological",
"molecule_description": "The protein construct used for SAXS contains an additional three non-native amino acids at the N-terminus (GPG)."
}
],
"buffer": {
"name": "10 mM HEPES, 50 mM NaCl, 0.1% w/v NaN3",
"concentration_unit": null,
"comment": null,
"additive": null,
"concentration": null,
"pka": null,
"ph": 7.5,
"deuteration": null
},
"purity_method": null,
"name": "Carboxylic ester hydrolase FphF",
"ext_coefficient": null,
"contrast": null,
"specific_vol": null,
"dry_vol": null,
"absorbption": null,
"deuteration": null,
"mixture": null
},
"contributor": [
{
"affiliation": [
{
"short_name": null,
"address": null,
"full_name": "University of Otago",
"webpage": null
}
],
"contributor_name": "XIANGYAN",
"contributor_surname": "YOU",
"orcid": ""
}
],
"concentration_method": null,
"concentration_unit": null,
"date": "2025-03-26",
"storage_temperature": 21.0,
"cell_temperature": 21.0,
"exposure_time": 1.0,
"number_of_frames": 641,
"wavelength": 0.1,
"sample_detector_distance": 2.5,
"concentration_min": null,
"concentration_max": 6.5,
"sample_volume": 50.0,
"flow_rate": 0.4,
"s_min": 0.05,
"s_max": 5.517,
"total_exposure_time": null,
"seccolumn": 4
},
"fits": [
{
"models": [
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDX74_fit1_model1_img.png",
"software": "DAMMIF",
"pdb_link": [],
"model_title": null,
"type_of_model": "dummy",
"software_version": null,
"model_data": "https://www.sasbdb.org/media/pdb_file/SASDX74_fit1_model1.cif",
"model_mw": null,
"bead_radius": null,
"log": null,
"symmetry": "P2",
"comment": null,
"user": 1216
}
],
"fit_unit": "1/A",
"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDX74_fit1_fixed_fit_img.png",
"software": "DAMMIF",
"chi_square_value": 1.268,
"p_value": 0.2294,
"fit_residual_plot": "SASDX74_fit1_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDX74_fit1.fir",
"fit_log": null,
"software_version": null,
"description": ""
},
{
"models": [
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDX74_fit2_model1_img.png",
"software": "PDB (Protein Data Bank)",
"pdb_link": [
{
"pdb_code": "6vh9",
"ext_code": "6VH9",
"ext_type": "pdb",
"difference_with_model": "identical"
}
],
"model_title": null,
"type_of_model": "atomic",
"software_version": null,
"model_data": "https://www.sasbdb.org/media/pdb_file/SASDX74_fit2_model1.pdb",
"model_mw": 58.29,
"bead_radius": null,
"log": null,
"symmetry": null,
"comment": "Chain A and D of PDB entry 6vh9",
"user": 1216
}
],
"fit_unit": "1/A",
"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDX74_fit2_fixed_fit_img.png",
"software": "CRYSOL",
"chi_square_value": 1.096,
"p_value": 0.0531,
"fit_residual_plot": "SASDX74_fit2_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDX74_fit2.fit",
"fit_log": null,
"software_version": null,
"description": ""
},
{
"models": [
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDX74_fit3_model1_img.png",
"software": "SREFLEX",
"pdb_link": [
{
"pdb_code": "6vh9",
"ext_code": "6VH9",
"ext_type": "pdb",
"difference_with_model": "identical"
}
],
"model_title": null,
"type_of_model": "atomic",
"software_version": null,
"model_data": "https://www.sasbdb.org/media/pdb_file/SASDX74_fit3_model1.pdb",
"model_mw": 58.29,
"bead_radius": null,
"log": null,
"symmetry": null,
"comment": "Chain A and D of PDB entry 6vh9",
"user": 1216
}
],
"fit_unit": "1/A",
"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDX74_fit3_fixed_fit_img.png",
"software": "CRYSOL",
"chi_square_value": 1.145,
"p_value": 0.6531,
"fit_residual_plot": "SASDX74_fit3_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDX74_fit3.fit",
"fit_log": null,
"software_version": null,
"description": ""
}
],
"estimated_volume_method": null,
"pddf_software": "ATSAS GNOM",
"pddf_software_version": "5.0",
"i0_calibration_standard": null,
"description": null,
"experiment_description": "Synchrotron SAXS data from solutions of carboxylic ester hydrolase FphF in 10 mM HEPES, 50 mM NaCl, 0.1% w/v NaN3, pH 7.5 were collected on the BioSAXS beam line at the Australian Synchrotron (Melbourne, Australia) using a Pilatus3 X 2M detector at a sample-detector distance of 2.5 m and at a wavelength of λ = 0.1 nm (I(s) vs s, where s = 4πsinθ/λ, and 2θ is the scattering angle). Co-flow in-line size-exclusion chromatography (SEC) SAS was employed. The SEC parameters were as follows: A 50.00 μl sample at 6.5 mg/ml was injected at a 0.40 ml/min flow rate onto a GE Superdex 75 Increase 5/150 column at 21°C. 641 successive 1 second frames were collected. The data were normalized to the intensity of the transmitted beam and radially averaged; the scattering of the solvent-blank was subtracted.",
"tags": [],
"intensity_unit": "arbitrary",
"experimental_mw": 59.5,
"experimental_mw_error": null,
"guinier_i0_mw": null,
"guinier_i0_mw_error": null,
"porod_mw": 61.0,
"porod_mw_error": null,
"pddf_i0": 0.01324,
"pddf_i0_error": null,
"guinier_i0": 0.0132282,
"guinier_i0_error": null,
"pddf_rg": 2.83,
"pddf_rg_error": null,
"guinier_rg": 2.802,
"guinier_rg_error": 0.097,
"pddf_dmax": 9.3,
"pddf_dmax_error": null,
"porod_volume": 99.0,
"porod_volume_error": null,
"estimated_volume": null,
"estimated_volume_error": null,
"guinier_point_first": 7,
"guinier_point_last": 76,
"pddf_point_first": null,
"pddf_point_last": null,
"i0_calibration_standard_data": null,
"intensities_log_log_plot": "SASDX74_datloglog_img.png",
"symmetry": null,
"last_modified": "2026-03-25T10:08:43.411933+01:00",
"bragg_peak": []
}
