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{
"code": "SASDFA4",
"status": "Published",
"type_of_curve": "Single concentration",
"angular_unit": "1/nm",
"project": {
"title": "The quaternary structure of insulin glargine and glulisine under formulation conditions.",
"publication": {
"title": "The quaternary structure of insulin glargine and glulisine under formulation conditions.",
"author_list": "Nagel N, Graewert MA, Gao M, Heyse W, Jeffries CM, Svergun D, Berchtold H",
"journal": "Biophys Chem",
"doi": "10.1016/j.bpc.2019.106226",
"pmid": "31376619",
"published_date": "2019 Oct"
},
"status": "released",
"submitted_date": "2019-03-20",
"released_date": "2019-07-26"
},
"pddf_data": "https://www.sasbdb.org/media/p_of_R_files/SASDFA4.out",
"intensities_data": "https://www.sasbdb.org/media/intensities_files/SASDFA4.dat",
"intensities_log_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDFA4_dat_img.png",
"intensities_kratky_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDFA4_kratky_img.png",
"pddf_plot": "https://www.sasbdb.org/media/p_of_R_files/pofr_images/SASDFA4_pofr_img.png",
"intensities_guinier_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDFA4_guinier_img.png",
"sascif_data": "https://www.sasbdb.org/media/sascif/sascif_files/SASDFA4.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": "Insulin glargine (Toujeo®)",
"short_name": null,
"sequence": "GIVEQCCTSICSLYQLENYCG\r\n FVNQHLCGSHLVEALYLVCGERGFFYTPKTRR",
"organism": null,
"uniprot_code": null,
"uniprot_range_first": null,
"uniprot_range_last": null,
"oligomerization": "hexamer",
"molecular_type": "protein",
"uniprot_sequence": null,
"mw": 6.051,
"total_mw": 36.306,
"number_molecules": 6,
"complex_state": false,
"deuteration": null,
"molecule_source": "biological",
"molecule_description": null
}
],
"buffer": {
"name": "Toujeo Fromulation (190 ug Zinc chloride, 2.7 mg m-Cresol, 20 mg glycerol 85%)",
"concentration_unit": null,
"comment": null,
"additive": null,
"concentration": null,
"pka": null,
"ph": 4.0,
"deuteration": null
},
"purity_method": null,
"name": "Insulin glargine (Toujeo®), oligomeric composition",
"ext_coefficient": null,
"contrast": null,
"specific_vol": null,
"dry_vol": null,
"absorbption": null,
"deuteration": null,
"mixture": null
},
"contributor": [
{
"affiliation": [
{
"short_name": "EMBL-Hamburg",
"address": "Notkestraße 85, Geb. 25A, 22607 Hamburg, Deutschland, Germany",
"full_name": "European Molecular Biology Laboratory (EMBL) - Hamburg outstation",
"webpage": "http://www.embl-hamburg.de/index.php"
}
],
"contributor_name": "Melissa ",
"contributor_surname": "Graewert",
"orcid": null
}
],
"concentration_method": null,
"concentration_unit": null,
"date": "2019-07-05",
"storage_temperature": 20.0,
"cell_temperature": 20.0,
"exposure_time": 0.045,
"number_of_frames": 20,
"wavelength": 1.241,
"sample_detector_distance": 3.1,
"concentration_min": null,
"concentration_max": 10.91,
"sample_volume": null,
"flow_rate": null,
"s_min": 0.172,
"s_max": 3.042,
"total_exposure_time": null,
"seccolumn": null
},
"fits": [
{
"models": [
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDFA4_fit1_model1_img.png",
"software": "PDB (Protein Data Bank)",
"pdb_link": [
{
"pdb_code": "1ev3",
"ext_code": "1EV3",
"ext_type": "pdb",
"difference_with_model": "derived"
}
],
"model_title": null,
"type_of_model": "atomic",
"software_version": null,
"model_data": "https://www.sasbdb.org/media/pdb_file/SASDFA4_fit1_model1.pdb",
"model_mw": 11.36,
"bead_radius": null,
"log": null,
"symmetry": "Dimer",
"comment": null,
"user": 14
},
{
"model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDFA4_fit1_model2_img.png",
"software": "PDB (Protein Data Bank)",
"pdb_link": [
{
"pdb_code": "1ev3",
"ext_code": "1EV3",
"ext_type": "pdb",
"difference_with_model": "derived"
}
],
"model_title": null,
"type_of_model": "atomic",
"software_version": null,
"model_data": "https://www.sasbdb.org/media/pdb_file/SASDFA4_fit1_model2.pdb",
"model_mw": 33.69,
"bead_radius": null,
"log": null,
"symmetry": "Hexamer",
"comment": null,
"user": 14
}
],
"fit_unit": "1/A",
"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/toujeo_10o5_s_yfgNQnD_fixed_fit_img.png",
"software": "OLIGOMER",
"chi_square_value": 2.3,
"p_value": 0.0,
"fit_residual_plot": "toujeo_10o5_s_yfgNQnD_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDFA4_fit1.fit",
"fit_log": null,
"software_version": null,
"description": ""
},
{
"models": [],
"fit_unit": "1/A",
"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/toujeo_1o0_ds_xzqVWYC_fixed_fit_img.png",
"software": "OLIGOMER",
"chi_square_value": 1.03,
"p_value": 0.227062,
"fit_residual_plot": "toujeo_1o0_ds_xzqVWYC_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDFA4_fit2.fit",
"fit_log": null,
"software_version": null,
"description": ""
},
{
"models": [],
"fit_unit": "1/A",
"fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/toujeo_3o5_ds_HED9g3a_fixed_fit_img.png",
"software": "OLIGOMER",
"chi_square_value": 1.27,
"p_value": 0.000995,
"fit_residual_plot": "toujeo_3o5_ds_HED9g3a_fitresiduals_img.png",
"fit_data": "https://www.sasbdb.org/media/fitting_files/SASDFA4_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": "Here, Toujeo measured at 10.91 mg/ml is displayed (formulation concentration). \r\nMeasurements from 2 dilutions have been deposited in addition. Mixture analysis of the scattering profiles was performed with the program Oligomer. Data can be fit with a stable equilibrium of ~ 60 % hexamers (based on 1ev3.pdb) and ~ 40 % dimers. For higher concentration a strong influence of \r\ninterparticle interference is observed, so that data at low s (>0.05 nm-1) is omitted for the fit. The presence of 3% dodecamers (based on 3W80.pdb) \r\nslightly improves the fit.",
"experiment_description": null,
"tags": [],
"intensity_unit": "arbitrary",
"experimental_mw": 35.0,
"experimental_mw_error": null,
"guinier_i0_mw": 35.0,
"guinier_i0_mw_error": 194.0,
"porod_mw": null,
"porod_mw_error": null,
"pddf_i0": 692.9,
"pddf_i0_error": null,
"guinier_i0": 658.24,
"guinier_i0_error": 3.72,
"pddf_rg": 1.9,
"pddf_rg_error": null,
"guinier_rg": 1.8,
"guinier_rg_error": 0.1,
"pddf_dmax": 6.2,
"pddf_dmax_error": null,
"porod_volume": null,
"porod_volume_error": null,
"estimated_volume": null,
"estimated_volume_error": null,
"guinier_point_first": 1,
"guinier_point_last": null,
"pddf_point_first": null,
"pddf_point_last": null,
"i0_calibration_standard_data": null,
"intensities_log_log_plot": "SASDFA4_datloglog_img.png",
"symmetry": null,
"last_modified": "2023-06-21T07:55:24.740692+02:00",
"bragg_peak": []
}
