The following content comes directly from the SASBDB entry. Missing values are shown as “—”; SAXSdb does not infer undeclared units.
Every source field is expanded here, including empty values, list members and fields already shown above.
View the complete summary.json source
{
"code": "SASDWF4",
"status": "Published",
"type_of_curve": "Single concentration",
"angular_unit": "1/nm",
"project": {
"title": "Structure and Dynamics of Macrophage Infectivity Potentiator Proteins from Pathogenic Bacteria and Protozoans Bound to Fluorinated Pipecolic Acid Inhibitors.",
"publication": {
"title": "Structure and Dynamics of Macrophage Infectivity Potentiator Proteins from Pathogenic Bacteria and Protozoans Bound to Fluorinated Pipecolic Acid Inhibitors.",
"author_list": "Pérez Carrillo VH, Whittaker JJ, Wiedemann C, Harder JM, Lohr T, Jamithireddy AK, Dajka M, Goretzki B, Joseph B, Guskov A, Harmer NJ, Holzgrabe U, Hellmich UA",
"journal": "J Med Chem",
"doi": "10.1021/acs.jmedchem.5c00134",
"pmid": "39976355",
"published_date": "2025 Feb 20"
},
"status": "released",
"submitted_date": "2025-01-08",
"released_date": "2025-03-03"
},
"pddf_data": "https://www.sasbdb.org/media/p_of_R_files/SASDWF4.out",
"intensities_data": "https://www.sasbdb.org/media/intensities_files/SASDWF4.dat",
"intensities_log_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDWF4_dat_img.png",
"intensities_kratky_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDWF4_kratky_img.png",
"pddf_plot": "https://www.sasbdb.org/media/p_of_R_files/pofr_images/SASDWF4_pofr_img.png",
"intensities_guinier_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDWF4_guinier_img.png",
"sascif_data": "https://www.sasbdb.org/media/sascif/sascif_files/SASDWF4.sascif",
"experiment": {
"instrument": {
"detector": {
"type": null,
"name": "Pilatus 6M",
"resolution": null
},
"name": "PETRA III",
"city": "DESY; Hamburg",
"country": "Germany",
"beamline_name": "EMBL P12",
"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": "Outer membrane protein MIP",
"short_name": "LpMIP",
"sequence": "ATDATSLATDKDKLSYSIGADLGKNFKNQGIDVNPEAMAK\r\nGMQDAMSGAQLALTEQQMKDVLNKFQKDLMAKRTAEFNKKADENKVKGEAFLTENKNKPG\r\nVVVLPSGLQYKVINSGNGVKPGKSDTVTVEYTGRLIDGTVFDSTEKTGKPATFQVSQVIP\r\nGWTEALQLMPAGSTWEIYVPSGLAYGPRSVGGPIGPNETLIFKIHLISVKKSS",
"organism": "Legionella pneumophila subsp. pneumophila (strain Philadelphia 1 / ATCC 33152 / DSM 7513)",
"uniprot_code": "Q5ZXE0",
"uniprot_range_first": 21,
"uniprot_range_last": 233,
"oligomerization": "dimer",
"molecular_type": "protein",
"uniprot_sequence": "MKMKLVTAAVMGLAMSTAMAATDATSLATDKDKLSYSIGADLGKNFKNQGIDVNPEAMAK\nGMQDAMSGAQLALTEQQMKDVLNKFQKDLMAKRTAEFNKKADENKVKGEAFLTENKNKPG\nVVVLPSGLQYKVINSGNGVKPGKSDTVTVEYTGRLIDGTVFDSTEKTGKPATFQVSQVIP\nGWTEALQLMPAGSTWEIYVPSGLAYGPRSVGGPIGPNETLIFKIHLISVKKSS",
"mw": 22.842,
"total_mw": 45.684,
"number_molecules": 2,
"complex_state": false,
"deuteration": null,
"molecule_source": "biological",
"molecule_description": ""
},
{
"long_name": "(2S)‐2‐{[(2S)‐1‐[(4‐ fluorophenyl)methanesulfonyl]piperidin‐2‐ yl]formamido}‐4‐methyl‐N‐[(pyridin‐3‐ yl)methyl]pentanamide",
"short_name": "NJS224",
"sequence": "C25H33FN4O4S",
"organism": null,
"uniprot_code": null,
"uniprot_range_first": null,
"uniprot_range_last": null,
"oligomerization": "monomer",
"molecular_type": "other",
"uniprot_sequence": "",
"mw": 0.505,
"total_mw": 0.505,
"number_molecules": 1,
"complex_state": false,
"deuteration": null,
"molecule_source": "biological",
"molecule_description": "NJS224: https://pubchem.ncbi.nlm.nih.gov/compound/169192439"
}
],
"buffer": {
"name": "20 mM Tris, 150 mM NaCl",
"concentration_unit": null,
"comment": null,
"additive": null,
"concentration": null,
"pka": null,
"ph": 7.5,
"deuteration": null
},
"purity_method": null,
"name": "Outer membrane protein MIP from Legionella pneumophila (LpMIP) in complex with inhibitor NJS224",
"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": "Friedrich-Schiller-University Jena",
"webpage": null
}
],
"contributor_name": "Jean-Martin",
"contributor_surname": "Harder",
"orcid": "https://orcid.org/0000-0002-2322-5371"
}
],
"concentration_method": null,
"concentration_unit": null,
"date": "2021-11-22",
"storage_temperature": 20.0,
"cell_temperature": 20.0,
"exposure_time": 0.095,
"number_of_frames": 24,
"wavelength": 0.124,
"sample_detector_distance": 3.0,
"concentration_min": null,
"concentration_max": 7.0,
"sample_volume": null,
"flow_rate": null,
"s_min": 0.024,
"s_max": 7.371,
"total_exposure_time": null,
"seccolumn": null
},
"fits": [
{
"models": [
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit1_model1_img.png",
"software": "SREFLEX",
"pdb_link": [],
"model_title": null,
"type_of_model": "atomic",
"software_version": "3.2.1",
"model_data": "https://www.sasbdb.org/media/pdb_file/SASDWF4_fit1_model1.pdb",
"model_mw": 44.02,
"bead_radius": null,
"log": "https://www.sasbdb.org/media/log_files/output_sreflex_99BFg8n.log",
"symmetry": null,
"comment": null,
"user": 1169
}
],
"fit_unit": "1/A",
"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit1_fixed_fit_img.png",
"software": "SREFLEX",
"chi_square_value": 1.29,
"p_value": 0.0004,
"fit_residual_plot": "SASDWF4_fit1_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDWF4_fit1.fit",
"fit_log": null,
"software_version": null,
"description": ""
},
{
"models": [
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit2_model1_img.png",
"software": "SREFLEX",
"pdb_link": [],
"model_title": null,
"type_of_model": "atomic",
"software_version": "3.2.1",
"model_data": "https://www.sasbdb.org/media/pdb_file/SASDWF4_fit2_model1.pdb",
"model_mw": 44.02,
"bead_radius": null,
"log": "https://www.sasbdb.org/media/log_files/output_sreflex_7L1S4lX.log",
"symmetry": null,
"comment": null,
"user": 1169
}
],
"fit_unit": "1/A",
"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit2_fixed_fit_img.png",
"software": "SREFLEX",
"chi_square_value": 1.503,
"p_value": 0.0,
"fit_residual_plot": "SASDWF4_fit2_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDWF4_fit2.fit",
"fit_log": null,
"software_version": null,
"description": ""
},
{
"models": [
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit3_model1_img.png",
"software": "SREFLEX",
"pdb_link": [],
"model_title": null,
"type_of_model": "atomic",
"software_version": "3.2.1",
"model_data": "https://www.sasbdb.org/media/pdb_file/SASDWF4_fit3_model1.pdb",
"model_mw": 44.02,
"bead_radius": null,
"log": "https://www.sasbdb.org/media/log_files/output_sreflex_dKlIFzZ.log",
"symmetry": null,
"comment": null,
"user": 1169
}
],
"fit_unit": "1/A",
"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit3_fixed_fit_img.png",
"software": "SREFLEX",
"chi_square_value": 1.572,
"p_value": 0.0,
"fit_residual_plot": "SASDWF4_fit3_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDWF4_fit3.fit",
"fit_log": null,
"software_version": null,
"description": ""
},
{
"models": [
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit4_model1_img.png",
"software": "SREFLEX",
"pdb_link": [],
"model_title": null,
"type_of_model": "atomic",
"software_version": "3.2.1",
"model_data": "https://www.sasbdb.org/media/pdb_file/SASDWF4_fit4_model1.pdb",
"model_mw": 44.02,
"bead_radius": null,
"log": "https://www.sasbdb.org/media/log_files/output_sreflex_FsKifs9.log",
"symmetry": null,
"comment": null,
"user": 1169
}
],
"fit_unit": "1/A",
"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit4_fixed_fit_img.png",
"software": "SREFLEX",
"chi_square_value": 1.605,
"p_value": 0.0,
"fit_residual_plot": "SASDWF4_fit4_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDWF4_fit4.fit",
"fit_log": null,
"software_version": null,
"description": ""
},
{
"models": [
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit5_model1_img.png",
"software": "SREFLEX",
"pdb_link": [],
"model_title": null,
"type_of_model": "atomic",
"software_version": "3.2.1",
"model_data": "https://www.sasbdb.org/media/pdb_file/SASDWF4_fit5_model1.pdb",
"model_mw": 44.02,
"bead_radius": null,
"log": "https://www.sasbdb.org/media/log_files/output_sreflex_2FhY7Wn.log",
"symmetry": null,
"comment": null,
"user": 1169
}
],
"fit_unit": "1/A",
"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit5_fixed_fit_img.png",
"software": "SREFLEX",
"chi_square_value": 1.629,
"p_value": 0.0,
"fit_residual_plot": "SASDWF4_fit5_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDWF4_fit5.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": "NJS224: https://pubchem.ncbi.nlm.nih.gov/compound/169192439",
"experiment_description": "Synchrotron SAXS data from solutions of outer membrane protein MIP in complex with inhibitor NJS224 in 20 mM Tris, 150 mM NaCl, pH 7.5 were collected on the EMBL P12 beam line at PETRA III (DESY; Hamburg, Germany) using a Pilatus 6M detector at a sample-detector distance of 3 m and at a wavelength of λ = 0.124 nm (I(s) vs s, where s = 4πsinθ/λ, and 2θ is the scattering angle). One solute concentration of 7.00 mg/ml was measured at 20°C. 24 successive 0.095 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": 40.6,
"experimental_mw_error": null,
"guinier_i0_mw": 41.9,
"guinier_i0_mw_error": 1.3,
"porod_mw": 38.0,
"porod_mw_error": null,
"pddf_i0": 0.2334,
"pddf_i0_error": null,
"guinier_i0": 0.232799,
"guinier_i0_error": null,
"pddf_rg": 2.964,
"pddf_rg_error": null,
"guinier_rg": 2.93,
"guinier_rg_error": 0.009,
"pddf_dmax": 9.74,
"pddf_dmax_error": null,
"porod_volume": 61.0,
"porod_volume_error": null,
"estimated_volume": null,
"estimated_volume_error": null,
"guinier_point_first": 19,
"guinier_point_last": 152,
"pddf_point_first": null,
"pddf_point_last": null,
"i0_calibration_standard_data": null,
"intensities_log_log_plot": "SASDWF4_datloglog_img.png",
"symmetry": null,
"last_modified": "2025-03-03T15:29:42.496429+01:00",
"bragg_peak": []
}