{ "code": "SASDDH7", "status": "Published", "type_of_curve": "Single concentration", "angular_unit": "1/nm", "project": { "title": "A combination of mutational and computational scanning guides the design of an artificial ligand-binding controlled lipase.", "publication": { "title": "A combination of mutational and computational scanning guides the design of an artificial ligand-binding controlled lipase.", "author_list": "Kaschner M, Schillinger O, Fettweiss T, Nutschel C, Krause F, Fulton A, Strodel B, Stadler A, Jaeger KE, Krauss U", "journal": "Sci Rep", "doi": "10.1038/srep42592", "pmid": "28218303", "published_date": "2017 Feb 20" }, "status": "released", "submitted_date": "2018-05-17", "released_date": "2018-06-05" }, "pddf_data": "https://www.sasbdb.org/media/p_of_R_files/SASDDH7.out", "intensities_data": "https://www.sasbdb.org/media/intensities_files/SASDDH7.dat", "intensities_log_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDDH7_dat_img.png", "intensities_kratky_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDDH7_kratky_img.png", "pddf_plot": "https://www.sasbdb.org/media/p_of_R_files/pofr_images/SASDDH7_pofr_img.png", "intensities_guinier_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDDH7_guinier_img.png", "sascif_data": "https://www.sasbdb.org/media/sascif/sascif_files/SASDDH7.sascif", "experiment": { "instrument": { "detector": { "type": "Dectris", "name": "Pilatus 1M", "resolution": 172.0 }, "name": "ESRF", "city": "Grenoble", "country": "France", "beamline_name": "BM29", "beam_geometry": "", "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": "citrate-binding CitAP domain fused to lipase A of Bacillus subtilis BsLA", "short_name": "CitAP-BsLA", "sequence": ">CitAP-BsLA\r\nMGSSHHHHHHSSGLVPRGSHMDITEERLHYQVGQRALIQAMQISAMPELVEAVQKRDLARIKALIDPMRSFSDATYITVG\r\nDASGQRLYHVNPDEIGKSMEGGDSDEALINAKSYVSVRKGSLGSSLRGKSPIQDATGKVIGIVSVGYTIEQLENYEKLLE\r\nDSLTEITALSIEGREAEHNPVVMVHGIGGASFNFAGIKSYLVSQGWSRDKLYAVDFWDKTGTNYNNGPVLSRFVQKVLDE\r\nTGAKKVDIVAHSMGGANTLYYIKNLDGGNKVANVVTLGGANRLTTGKALPGTDPNQKILYTSIYSSADMIVMNYLSRLDG\r\nARNVQIHGVGHIGLLYSSQVNSLIKEGLNGGGQNTN", "organism": null, "uniprot_code": null, "uniprot_range_first": null, "uniprot_range_last": null, "oligomerization": "dimer", "molecular_type": "protein", "uniprot_sequence": null, "mw": 38.495, "total_mw": 76.99, "number_molecules": 2, "complex_state": false, "deuteration": null, "molecule_source": "biological", "molecule_description": null } ], "buffer": { "name": "10 mM glycine buffer, 10 mM NaCl, 1 mM sodium citrate", "concentration_unit": null, "comment": null, "additive": null, "concentration": null, "pka": null, "ph": 10.0, "deuteration": null }, "purity_method": null, "name": "Citrate-binding PAS domain from the sensor histidine kinase, CitA, fused to lipase EstA in the presence of citrate", "ext_coefficient": null, "contrast": null, "specific_vol": null, "dry_vol": null, "absorbption": null, "deuteration": null, "mixture": null }, "contributor": [ { "affiliation": [ { "short_name": null, "address": "Germany", "full_name": "Forschungszentrum Jülich", "webpage": "https://www.fz-juelich.de" } ], "contributor_name": "Andreas", "contributor_surname": "Stadler", "orcid": null } ], "concentration_method": null, "concentration_unit": null, "date": "2014-02-06", "storage_temperature": 20.0, "cell_temperature": 20.0, "exposure_time": 1.0, "number_of_frames": 10, "wavelength": 0.09919, "sample_detector_distance": 2.849, "concentration_min": null, "concentration_max": 5.01, "sample_volume": null, "flow_rate": null, "s_min": 0.036, "s_max": 5.012, "total_exposure_time": null, "seccolumn": null }, "fits": [ { "models": [ { "model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDDH7_fit1_model1_img.png", "software": "DAMMIF", "pdb_link": [], "model_title": null, "type_of_model": "dummy", "software_version": "2.5", "model_data": "https://www.sasbdb.org/media/pdb_file/SASDDH7_fit1_model1.pdb", "model_mw": 84.15, "bead_radius": 3.0, "log": null, "symmetry": null, "comment": null, "user": 317 }, { "model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDDH7_fit1_model2_img.png", "software": "DAMMIF", "pdb_link": [], "model_title": null, "type_of_model": "dummy", "software_version": "2.5", "model_data": "https://www.sasbdb.org/media/pdb_file/SASDDH7_fit1_model2.pdb", "model_mw": 84.0, "bead_radius": 2.4, "log": null, "symmetry": null, "comment": null, "user": 317 } ], "fit_unit": "1/A", "fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDDH7_fit1_fit_img.png", "software": "DAMMIF", "chi_square_value": 1.432809, "p_value": 0.0, "fit_residual_plot": "SASDDH7_fit1_fitresiduals_img.png", "fit_data": "https://www.sasbdb.org/media/fitting_files/SASDDH7_fit1.fir", "fit_log": null, "software_version": null, "description": null }, { "models": [ { "model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDDH7_fit2_model1_copy_img.png", "software": "GROMACS", "pdb_link": [], "model_title": null, "type_of_model": "atomic", "software_version": null, "model_data": "https://www.sasbdb.org/media/pdb_file/SASDDH7_fit2_model1_copy.pdb", "model_mw": 76.72, "bead_radius": null, "log": null, "symmetry": null, "comment": null, "user": 317 } ], "fit_unit": "1/A", "fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDDH7_fit2_fit_img.png", "software": "CRYSOL", "chi_square_value": 2.262, "p_value": 0.0, "fit_residual_plot": "SASDDH7_fit2_fitresiduals_img.png", "fit_data": "https://www.sasbdb.org/media/fitting_files/SASDDH7_fit2.fit", "fit_log": null, "software_version": "2.8.3", "description": null } ], "estimated_volume_method": null, "pddf_software": "ATSAS GNOM", "pddf_software_version": "5.0", "i0_calibration_standard": null, "description": "The protein is a fusion of: i) CitAP - the PAS domain from Sensor histidine kinase, CitA, from Klebsiella pneumoniae; UniProt: P52687 (Amino acid range 45-177); ii) BsLA - the Lipase EstA from Bacillus subtilis 168; UniProt: I6V559 (Amino acid range 32-212) and; iii) A linker connecting CitAP with EstA - derived from the blue light photoreceptor, YtvA, from Bacillus subtilis 168; UniProt: O34627 (Amino acid range 132-147).", "experiment_description": "Synchrotron SAXS data from solutions of the citrate-binding PAS domain from the sensor histidine kinase, CitA, fused to lipase EstA in 10 mM glycine buffer, 10 mM NaCl, 1 mM sodium citrate, pH 10 were collected on the BM29 beam line at the ESRF (Grenoble, France) using a Pilatus 1M detector at a sample-detector distance of 2.8 m and at a wavelength of λ = 0.09919 nm (l(s) vs s, where s = 4πsinθ/λ, and 2θ is the scattering angle). One solute concentration of 5.01 mg/ml was measured at 20°C. 10 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": 80.16, "experimental_mw_error": null, "guinier_i0_mw": 80.16, "guinier_i0_mw_error": 0.04, "porod_mw": null, "porod_mw_error": null, "pddf_i0": 80.62, "pddf_i0_error": null, "guinier_i0": 80.16, "guinier_i0_error": 0.04, "pddf_rg": 3.378, "pddf_rg_error": null, "guinier_rg": 3.3, "guinier_rg_error": 0.01, "pddf_dmax": 11.74, "pddf_dmax_error": null, "porod_volume": null, "porod_volume_error": null, "estimated_volume": null, "estimated_volume_error": null, "guinier_point_first": 11, "guinier_point_last": 75, "pddf_point_first": null, "pddf_point_last": null, "i0_calibration_standard_data": null, "intensities_log_log_plot": "SASDDH7_datloglog_img.png", "symmetry": null, "last_modified": "2019-12-06T13:07:15.624532+01:00", "bragg_peak": [] }