{
"code": "SASDX64",
"status": "Published",
"type_of_curve": "Co-flow SEC-SAS",
"angular_unit": "1/A",
"project": {
"title": "Unique structural and ligand-binding properties of the Staphylococcus aureus\n serine hydrolase FphE",
"publication": {
"title": "Unique structural and ligand-binding properties of the Staphylococcus aureus\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/SASDX64.out",
"intensities_data": "https://www.sasbdb.org/media/intensities_files/SASDX64.dat",
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"intensities_kratky_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDX64_kratky_img.png",
"pddf_plot": "https://www.sasbdb.org/media/p_of_R_files/pofr_images/SASDX64_pofr_img.png",
"intensities_guinier_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDX64_guinier_img.png",
"sascif_data": "https://www.sasbdb.org/media/sascif/sascif_files/SASDX64.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": "Uncharacterized hydrolase SAUSA300_2518",
"short_name": null,
"sequence": "GPGMETLELQGAKLRYHQVGQGPVLIFIPGANGTGDIFLPLAEQLKDHFTVVAVDRRDYGESE\r\nLTEPLPDSASNPDSDYRVKRDAQDIAELAKSLSDEPVYILGSSSGSIVAMHVLKDYPEVV\r\nKKIAFHEPPINTFLPDSTYWKDKNDDIVHQILTEGLEKGMKTFGETLNIAPIDAKMMSQP\r\nADTEEGRIEQYKRTMFWLEFEIRQYTHSNITLDDFTKYSDKITLLNGTDSRGSFPQDVNF\r\nYINKETGIPIVDIPGGHLGYIQKPEGFADVLLNMWG",
"organism": "Staphylococcus aureus (strain USA300)",
"uniprot_code": "Q2FDS6",
"uniprot_range_first": 1,
"uniprot_range_last": 276,
"oligomerization": "dimer",
"molecular_type": "protein",
"uniprot_sequence": "METLELQGAKLRYHQVGQGPVLIFIPGANGTGDIFLPLAEQLKDHFTVVAVDRRDYGESE\nLTEPLPDSASNPDSDYRVKRDAQDIAELAKSLSDEPVYILGSSSGSIVAMHVLKDYPEVV\nKKIAFHEPPINTFLPDSTYWKDKNDDIVHQILTEGLEKGMKTFGETLNIAPIDAKMMSQP\nADTEEGRIEQYKRTMFWLEFEIRQYTHSNITLDDFTKYSDKITLLNGTDSRGSFPQDVNF\nYINKETGIPIVDIPGGHLGYIQKPEGFADVLLNMWG",
"mw": 31.242,
"total_mw": 62.484,
"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 FphE",
"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": 1.0,
"sample_volume": 50.0,
"flow_rate": 0.4,
"s_min": 0.05,
"s_max": 5.517,
"total_exposure_time": null,
"seccolumn": 4
},
"fits": [
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"models": [
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDX64_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/SASDX64_fit1_model1.cif",
"model_mw": null,
"bead_radius": null,
"log": null,
"symmetry": "P2",
"comment": null,
"user": 1216
}
],
"fit_unit": "1/A",
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"software": "DAMMIF",
"chi_square_value": 1.025,
"p_value": 0.1198,
"fit_residual_plot": "SASDX64_fit1_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDX64_fit1.fir",
"fit_log": "https://www.sasbdb.org/media/fitting_files/log_files/2P_E_1P0_5_8.log",
"software_version": null,
"description": "Symmetery :P2"
},
{
"models": [
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDX64_fit2_model1_img.png",
"software": "SREFLEX",
"pdb_link": [],
"model_title": null,
"type_of_model": "atomic",
"software_version": null,
"model_data": "https://www.sasbdb.org/media/pdb_file/SASDX64_fit2_model1.pdb",
"model_mw": 62.14,
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}
],
"fit_unit": "1/A",
"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDX64_fit2_fixed_fit_img.png",
"software": "CRYSOL",
"chi_square_value": 0.983,
"p_value": 0.1198,
"fit_residual_plot": "SASDX64_fit2_fitresiduals_img.png",
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"fit_log": null,
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},
{
"models": [
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDX64_fit3_model1_img.png",
"software": "PDB (Protein Data Bank)",
"pdb_link": [
{
"pdb_code": "8t87",
"ext_code": "8T87",
"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/SASDX64_fit3_model1.pdb",
"model_mw": 62.14,
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}
],
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"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDX64_fit3_fixed_fit_img.png",
"software": "CRYSOL",
"chi_square_value": 1.017,
"p_value": 0.0004,
"fit_residual_plot": "SASDX64_fit3_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDX64_fit3.fit",
"fit_log": null,
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}
],
"estimated_volume_method": null,
"pddf_software": "ATSAS GNOM",
"pddf_software_version": "5.0",
"i0_calibration_standard": null,
"description": "CAUTION: Data are over-subtracted.",
"experiment_description": "Synchrotron SAXS data from solutions of carboxylic ester hydrolase FphE 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 1.0 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",
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"guinier_i0_mw": null,
"guinier_i0_mw_error": null,
"porod_mw": 52.0,
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"pddf_i0": 0.002924,
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"pddf_rg": 3.07,
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"guinier_rg": 3.008,
"guinier_rg_error": 0.361,
"pddf_dmax": 10.0,
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"porod_volume": 84.0,
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"estimated_volume": null,
"estimated_volume_error": null,
"guinier_point_first": 9,
"guinier_point_last": 70,
"pddf_point_first": null,
"pddf_point_last": null,
"i0_calibration_standard_data": null,
"intensities_log_log_plot": "SASDX64_datloglog_img.png",
"symmetry": null,
"last_modified": "2026-03-25T10:08:21.394452+01:00",
"bragg_peak": []
}