{ "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": [] }