data_52174 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52174 _Entry.Title ; Ligand-induced transition state stabilization of protein conformational change switches the binding pathway from conformational selection to induced fit - APO ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-15 _Entry.Accession_date 2023-10-15 _Entry.Last_release_date 2023-10-16 _Entry.Original_release_date 2023-10-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Apo Gal3C' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Olof Stenstrom . . . 0000-0002-0308-7311 52174 2 Carl Diehl . . . 0000-0002-0959-6459 52174 3 Kristofer Modig . . . 0000-0001-9054-6979 52174 4 Mikael Akke . . . 0000-0002-2395-825X 52174 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_T2_relaxation 2 52174 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2024-04-04 2023-10-15 update BMRB 'update entry citation' 52174 1 . . 2024-02-22 2023-10-15 original author 'original release' 52174 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52175 'Galectin-3C, Lactose bound' 52174 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52174 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38527204 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Ligand-induced transition state stabilization of protein conformational change switches the binding pathway from conformational selection to induced fit ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 121 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e2317747121 _Citation.Page_last e2317747121 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Olof Stenstrom . . . . 52174 1 2 Carl Diehl . . . . 52174 1 3 Kristofer Modig . . . . 52174 1 4 Mikael Akke . . . . 52174 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52174 _Assembly.ID 1 _Assembly.Name 'Galectin-3C Lac' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Galectin-3C 1 $entity_1 . . yes native yes no . . . 52174 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52174 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ALIVPYNLPLPGGVVPRMLI TILGTVKPNANRIALDFQRG NDVAFHFNPRFNENNRRVIV CNTKLDNNWGREERQSVFPF ESGKPFKIQVLVEPDHFKVA VNDAHLLQYNHRVKKLNEIS KLGISGDIDLTSASYTMI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 138 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 52174 1 2 . LEU . 52174 1 3 . ILE . 52174 1 4 . VAL . 52174 1 5 . PRO . 52174 1 6 . TYR . 52174 1 7 . ASN . 52174 1 8 . LEU . 52174 1 9 . PRO . 52174 1 10 . LEU . 52174 1 11 . PRO . 52174 1 12 . GLY . 52174 1 13 . GLY . 52174 1 14 . VAL . 52174 1 15 . VAL . 52174 1 16 . PRO . 52174 1 17 . ARG . 52174 1 18 . MET . 52174 1 19 . LEU . 52174 1 20 . ILE . 52174 1 21 . THR . 52174 1 22 . ILE . 52174 1 23 . LEU . 52174 1 24 . GLY . 52174 1 25 . THR . 52174 1 26 . VAL . 52174 1 27 . LYS . 52174 1 28 . PRO . 52174 1 29 . ASN . 52174 1 30 . ALA . 52174 1 31 . ASN . 52174 1 32 . ARG . 52174 1 33 . ILE . 52174 1 34 . ALA . 52174 1 35 . LEU . 52174 1 36 . ASP . 52174 1 37 . PHE . 52174 1 38 . GLN . 52174 1 39 . ARG . 52174 1 40 . GLY . 52174 1 41 . ASN . 52174 1 42 . ASP . 52174 1 43 . VAL . 52174 1 44 . ALA . 52174 1 45 . PHE . 52174 1 46 . HIS . 52174 1 47 . PHE . 52174 1 48 . ASN . 52174 1 49 . PRO . 52174 1 50 . ARG . 52174 1 51 . PHE . 52174 1 52 . ASN . 52174 1 53 . GLU . 52174 1 54 . ASN . 52174 1 55 . ASN . 52174 1 56 . ARG . 52174 1 57 . ARG . 52174 1 58 . VAL . 52174 1 59 . ILE . 52174 1 60 . VAL . 52174 1 61 . CYS . 52174 1 62 . ASN . 52174 1 63 . THR . 52174 1 64 . LYS . 52174 1 65 . LEU . 52174 1 66 . ASP . 52174 1 67 . ASN . 52174 1 68 . ASN . 52174 1 69 . TRP . 52174 1 70 . GLY . 52174 1 71 . ARG . 52174 1 72 . GLU . 52174 1 73 . GLU . 52174 1 74 . ARG . 52174 1 75 . GLN . 52174 1 76 . SER . 52174 1 77 . VAL . 52174 1 78 . PHE . 52174 1 79 . PRO . 52174 1 80 . PHE . 52174 1 81 . GLU . 52174 1 82 . SER . 52174 1 83 . GLY . 52174 1 84 . LYS . 52174 1 85 . PRO . 52174 1 86 . PHE . 52174 1 87 . LYS . 52174 1 88 . ILE . 52174 1 89 . GLN . 52174 1 90 . VAL . 52174 1 91 . LEU . 52174 1 92 . VAL . 52174 1 93 . GLU . 52174 1 94 . PRO . 52174 1 95 . ASP . 52174 1 96 . HIS . 52174 1 97 . PHE . 52174 1 98 . LYS . 52174 1 99 . VAL . 52174 1 100 . ALA . 52174 1 101 . VAL . 52174 1 102 . ASN . 52174 1 103 . ASP . 52174 1 104 . ALA . 52174 1 105 . HIS . 52174 1 106 . LEU . 52174 1 107 . LEU . 52174 1 108 . GLN . 52174 1 109 . TYR . 52174 1 110 . ASN . 52174 1 111 . HIS . 52174 1 112 . ARG . 52174 1 113 . VAL . 52174 1 114 . LYS . 52174 1 115 . LYS . 52174 1 116 . LEU . 52174 1 117 . ASN . 52174 1 118 . GLU . 52174 1 119 . ILE . 52174 1 120 . SER . 52174 1 121 . LYS . 52174 1 122 . LEU . 52174 1 123 . GLY . 52174 1 124 . ILE . 52174 1 125 . SER . 52174 1 126 . GLY . 52174 1 127 . ASP . 52174 1 128 . ILE . 52174 1 129 . ASP . 52174 1 130 . LEU . 52174 1 131 . THR . 52174 1 132 . SER . 52174 1 133 . ALA . 52174 1 134 . SER . 52174 1 135 . TYR . 52174 1 136 . THR . 52174 1 137 . MET . 52174 1 138 . ILE . 52174 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 52174 1 . LEU 2 2 52174 1 . ILE 3 3 52174 1 . VAL 4 4 52174 1 . PRO 5 5 52174 1 . TYR 6 6 52174 1 . ASN 7 7 52174 1 . LEU 8 8 52174 1 . PRO 9 9 52174 1 . LEU 10 10 52174 1 . PRO 11 11 52174 1 . GLY 12 12 52174 1 . GLY 13 13 52174 1 . VAL 14 14 52174 1 . VAL 15 15 52174 1 . PRO 16 16 52174 1 . ARG 17 17 52174 1 . MET 18 18 52174 1 . LEU 19 19 52174 1 . ILE 20 20 52174 1 . THR 21 21 52174 1 . ILE 22 22 52174 1 . LEU 23 23 52174 1 . GLY 24 24 52174 1 . THR 25 25 52174 1 . VAL 26 26 52174 1 . LYS 27 27 52174 1 . PRO 28 28 52174 1 . ASN 29 29 52174 1 . ALA 30 30 52174 1 . ASN 31 31 52174 1 . ARG 32 32 52174 1 . ILE 33 33 52174 1 . ALA 34 34 52174 1 . LEU 35 35 52174 1 . ASP 36 36 52174 1 . PHE 37 37 52174 1 . GLN 38 38 52174 1 . ARG 39 39 52174 1 . GLY 40 40 52174 1 . ASN 41 41 52174 1 . ASP 42 42 52174 1 . VAL 43 43 52174 1 . ALA 44 44 52174 1 . PHE 45 45 52174 1 . HIS 46 46 52174 1 . PHE 47 47 52174 1 . ASN 48 48 52174 1 . PRO 49 49 52174 1 . ARG 50 50 52174 1 . PHE 51 51 52174 1 . ASN 52 52 52174 1 . GLU 53 53 52174 1 . ASN 54 54 52174 1 . ASN 55 55 52174 1 . ARG 56 56 52174 1 . ARG 57 57 52174 1 . VAL 58 58 52174 1 . ILE 59 59 52174 1 . VAL 60 60 52174 1 . CYS 61 61 52174 1 . ASN 62 62 52174 1 . THR 63 63 52174 1 . LYS 64 64 52174 1 . LEU 65 65 52174 1 . ASP 66 66 52174 1 . ASN 67 67 52174 1 . ASN 68 68 52174 1 . TRP 69 69 52174 1 . GLY 70 70 52174 1 . ARG 71 71 52174 1 . GLU 72 72 52174 1 . GLU 73 73 52174 1 . ARG 74 74 52174 1 . GLN 75 75 52174 1 . SER 76 76 52174 1 . VAL 77 77 52174 1 . PHE 78 78 52174 1 . PRO 79 79 52174 1 . PHE 80 80 52174 1 . GLU 81 81 52174 1 . SER 82 82 52174 1 . GLY 83 83 52174 1 . LYS 84 84 52174 1 . PRO 85 85 52174 1 . PHE 86 86 52174 1 . LYS 87 87 52174 1 . ILE 88 88 52174 1 . GLN 89 89 52174 1 . VAL 90 90 52174 1 . LEU 91 91 52174 1 . VAL 92 92 52174 1 . GLU 93 93 52174 1 . PRO 94 94 52174 1 . ASP 95 95 52174 1 . HIS 96 96 52174 1 . PHE 97 97 52174 1 . LYS 98 98 52174 1 . VAL 99 99 52174 1 . ALA 100 100 52174 1 . VAL 101 101 52174 1 . ASN 102 102 52174 1 . ASP 103 103 52174 1 . ALA 104 104 52174 1 . HIS 105 105 52174 1 . LEU 106 106 52174 1 . LEU 107 107 52174 1 . GLN 108 108 52174 1 . TYR 109 109 52174 1 . ASN 110 110 52174 1 . HIS 111 111 52174 1 . ARG 112 112 52174 1 . VAL 113 113 52174 1 . LYS 114 114 52174 1 . LYS 115 115 52174 1 . LEU 116 116 52174 1 . ASN 117 117 52174 1 . GLU 118 118 52174 1 . ILE 119 119 52174 1 . SER 120 120 52174 1 . LYS 121 121 52174 1 . LEU 122 122 52174 1 . GLY 123 123 52174 1 . ILE 124 124 52174 1 . SER 125 125 52174 1 . GLY 126 126 52174 1 . ASP 127 127 52174 1 . ILE 128 128 52174 1 . ASP 129 129 52174 1 . LEU 130 130 52174 1 . THR 131 131 52174 1 . SER 132 132 52174 1 . ALA 133 133 52174 1 . SER 134 134 52174 1 . TYR 135 135 52174 1 . THR 136 136 52174 1 . MET 137 137 52174 1 . ILE 138 138 52174 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52174 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52174 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52174 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . PET9a . . . 52174 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52174 _Sample.ID 1 _Sample.Name Gal3C _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 52174 1 2 Galectin-3C 'natural abundance' . . 1 $entity_1 . . 0.44 . . mM . . . . 52174 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52174 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'The conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.0025 . M 52174 1 pH 7.4 . pH 52174 1 pressure 1 . atm 52174 1 temperature 301 . K 52174 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52174 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52174 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52174 _Software.ID 2 _Software.Type . _Software.Name PINT _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Peak Integration' . 52174 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52174 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52174 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52174 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N CPMG' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52174 1 2 '1H-15N CPMG' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52174 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 52174 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'Apo 600' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format text _Heteronucl_T2_list.Text_data ; DATA CARRIER_FREQ (MHz) 60.792797 DATA NUCPMG (Hz) @CARRIER_FREQ 1 33.33 33.33 66.67 66.67 100.00 100.00 133.33 133.33 166.67 200.00 200.00 233.33 233.33 266.67 300.00 333.33 400.00 466.67 500.00 600.00 633.33 800.00 833.33 966.67 DATA ASSIGNMENTS 1 144 2 146 3 147 4 155 5 156 6 174 7 176 8 183 9 185 10 187 11 189 12 213 13 215 14 216 15 219 16 221 17 236 DATA R2 (s-1) @CARRIER_FREQ 1 1 13.71 14.48 14.67 13.75 13.59 14.34 13.42 13.74 14.28 13.80 13.88 14.11 13.60 14.04 13.37 13.49 13.59 13.47 13.73 14.09 13.48 13.90 13.69 13.23 2 13.89 13.38 13.08 12.88 13.81 13.54 13.08 13.54 12.72 13.34 12.64 13.71 13.30 13.19 12.74 12.81 13.85 13.12 12.81 13.14 13.37 13.17 13.28 12.99 3 14.63 13.14 13.38 13.83 14.22 14.01 13.56 13.57 13.73 12.77 12.97 13.84 13.62 13.75 13.30 12.80 13.41 13.61 13.78 12.96 14.46 12.68 12.77 13.70 4 15.57 15.53 14.93 14.70 14.53 15.19 15.44 15.42 14.91 15.12 14.31 14.82 14.48 15.00 15.41 14.83 14.43 14.92 15.04 14.84 14.63 14.44 14.46 14.29 5 14.11 14.34 14.97 13.99 15.03 13.73 15.10 14.60 14.51 14.51 13.89 14.48 14.96 14.76 13.78 14.68 14.52 13.83 14.15 13.86 14.39 14.23 14.68 13.61 6 16.82 15.66 15.50 16.29 16.04 15.22 15.51 15.44 14.54 15.60 14.63 14.29 15.19 13.94 14.32 14.21 14.18 14.17 14.13 13.80 13.85 13.88 13.97 14.00 7 16.96 17.08 17.56 16.62 16.53 14.99 16.36 15.88 15.02 15.51 15.58 15.27 15.09 15.78 15.38 15.68 15.26 14.50 15.03 15.32 14.95 14.15 15.01 14.90 8 25.93 25.05 24.04 26.20 22.59 24.60 23.28 22.52 22.25 22.36 22.84 20.67 23.04 22.80 21.37 22.57 20.59 22.52 21.43 22.31 21.00 20.38 20.38 23.95 9 15.15 15.31 14.22 14.78 14.83 14.60 15.12 14.37 13.65 13.44 13.98 14.39 13.87 13.54 14.00 13.67 13.69 13.55 13.87 13.77 13.68 13.46 13.57 13.93 10 15.03 15.35 13.91 14.22 13.66 14.39 13.89 14.03 13.30 13.94 14.01 13.80 13.81 14.37 13.95 13.75 13.35 12.99 13.72 12.73 12.32 12.77 12.72 13.32 11 19.28 19.12 19.05 19.04 18.33 18.22 18.28 18.58 18.23 17.67 18.23 18.80 17.51 18.55 17.45 17.90 16.84 17.10 17.44 16.62 16.16 16.25 15.01 15.38 12 15.36 15.40 13.77 14.75 14.85 15.27 15.57 14.93 14.62 14.17 14.77 14.59 14.80 15.15 15.10 14.56 13.85 14.12 13.05 13.58 14.13 13.14 13.42 13.88 13 16.61 17.06 15.92 16.53 15.98 16.43 16.71 16.10 16.71 16.05 16.43 15.73 16.34 16.24 15.18 16.07 15.77 15.05 15.20 14.54 14.51 13.80 14.69 13.75 14 11.18 10.98 11.14 11.04 11.11 10.89 11.36 11.28 11.81 11.17 11.57 10.75 11.61 11.79 11.40 11.42 11.65 11.31 11.25 11.25 11.64 11.70 11.20 11.43 15 21.03 22.45 21.43 21.47 21.75 23.07 22.11 22.95 21.34 20.99 20.66 22.78 21.86 21.84 20.37 21.45 21.06 20.15 20.77 20.13 19.29 18.69 19.50 17.53 16 15.70 15.23 15.16 14.28 13.97 14.29 14.65 14.08 14.77 14.25 14.15 14.17 14.11 14.16 13.63 14.83 14.11 13.77 13.78 14.80 13.99 13.85 14.22 14.01 17 15.81 16.38 15.76 15.46 15.54 14.90 15.66 14.82 14.63 15.68 14.07 15.43 15.30 14.59 14.92 14.93 14.90 14.36 13.98 14.61 14.35 13.96 14.74 14.52 DATA R2ERRORS (s-1) @CARRIER_FREQ 1 1 0.46 0.48 0.48 0.46 0.45 0.47 0.45 0.46 0.47 0.46 0.46 0.47 0.45 0.47 0.45 0.45 0.45 0.45 0.46 0.47 0.45 0.46 0.46 0.45 2 0.36 0.35 0.35 0.34 0.36 0.35 0.35 0.35 0.34 0.35 0.34 0.36 0.35 0.35 0.34 0.34 0.36 0.35 0.34 0.35 0.35 0.35 0.35 0.34 3 0.51 0.48 0.48 0.49 0.50 0.50 0.49 0.49 0.49 0.47 0.47 0.49 0.49 0.49 0.48 0.47 0.48 0.49 0.49 0.47 0.51 0.46 0.47 0.49 4 0.50 0.50 0.49 0.48 0.48 0.49 0.50 0.50 0.49 0.49 0.47 0.48 0.48 0.49 0.50 0.48 0.48 0.49 0.49 0.49 0.48 0.48 0.48 0.47 5 0.54 0.55 0.57 0.54 0.57 0.53 0.57 0.56 0.56 0.56 0.54 0.56 0.57 0.56 0.54 0.56 0.56 0.54 0.55 0.54 0.55 0.55 0.56 0.53 6 0.71 0.66 0.66 0.69 0.68 0.65 0.66 0.66 0.63 0.66 0.63 0.62 0.65 0.61 0.62 0.62 0.62 0.62 0.61 0.60 0.61 0.61 0.61 0.61 7 0.82 0.82 0.84 0.80 0.80 0.74 0.79 0.77 0.74 0.76 0.76 0.75 0.74 0.77 0.75 0.76 0.75 0.72 0.74 0.75 0.74 0.71 0.74 0.73 8 1.40 1.33 1.26 1.42 1.16 1.30 1.20 1.15 1.13 1.14 1.17 1.04 1.19 1.17 1.08 1.16 1.03 1.15 1.08 1.14 1.06 1.02 1.02 1.25 9 0.38 0.38 0.36 0.37 0.37 0.37 0.38 0.36 0.35 0.35 0.36 0.36 0.35 0.35 0.36 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.35 0.36 10 0.32 0.33 0.31 0.31 0.30 0.31 0.31 0.31 0.30 0.31 0.31 0.30 0.30 0.31 0.31 0.30 0.30 0.29 0.30 0.29 0.28 0.29 0.29 0.30 11 0.43 0.42 0.42 0.42 0.41 0.40 0.40 0.41 0.40 0.39 0.40 0.42 0.39 0.41 0.39 0.40 0.37 0.38 0.39 0.37 0.36 0.36 0.34 0.35 12 0.48 0.48 0.45 0.47 0.47 0.48 0.49 0.47 0.47 0.45 0.47 0.46 0.47 0.48 0.48 0.46 0.45 0.45 0.43 0.44 0.45 0.43 0.44 0.45 13 0.38 0.39 0.37 0.38 0.37 0.38 0.39 0.37 0.39 0.37 0.38 0.37 0.38 0.38 0.36 0.37 0.37 0.35 0.36 0.35 0.35 0.33 0.35 0.33 14 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.31 0.30 0.31 0.29 0.31 0.31 0.30 0.30 0.31 0.30 0.30 0.30 0.31 0.31 0.30 0.30 15 0.70 0.76 0.71 0.72 0.73 0.78 0.74 0.78 0.71 0.70 0.68 0.77 0.73 0.73 0.67 0.71 0.70 0.66 0.69 0.66 0.63 0.61 0.64 0.58 16 0.46 0.45 0.45 0.43 0.42 0.43 0.44 0.42 0.44 0.43 0.43 0.43 0.42 0.43 0.41 0.44 0.42 0.42 0.42 0.44 0.42 0.42 0.43 0.42 17 0.50 0.52 0.50 0.49 0.49 0.48 0.50 0.48 0.47 0.50 0.46 0.49 0.49 0.47 0.48 0.48 0.48 0.46 0.46 0.47 0.46 0.46 0.47 0.47 ; loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '1H-15N CPMG' . . . 52174 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 52174 1 2 $software_2 . . 52174 1 stop_ save_ save_heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Entry_ID 52174 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name 'Apo 800' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 800 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format text _Heteronucl_T2_list.Text_data ; DATA CARRIER_FREQ (MHz) 81.086222 DATA NUCPMG (Hz) @CARRIER_FREQ 1 50.00 50.00 100.00 100.00 150.00 150.00 200.00 200.00 250.00 250.00 250.00 300.00 400.00 500.00 750.00 1000.00 DATA ASSIGNMENTS 1 144 2 146 3 147 4 155 5 156 6 174 7 176 8 183 9 185 10 187 11 189 12 213 13 215 14 216 15 219 16 221 17 236 DATA R2 (s-1) @CARRIER_FREQ 1 1 17.14 16.04 16.41 16.94 14.35 15.94 16.91 15.15 15.13 15.08 16.24 14.68 14.71 14.78 14.62 15.38 2 14.47 16.09 16.20 14.06 13.85 14.16 14.35 14.58 15.32 14.55 14.40 14.95 15.08 13.02 14.23 14.81 3 14.40 14.58 15.11 14.26 15.07 14.45 13.62 14.75 12.97 13.77 14.85 12.79 12.29 13.20 14.60 12.16 4 16.47 16.08 16.49 17.66 16.74 17.42 16.60 15.29 15.12 17.17 15.11 16.17 15.33 15.36 14.34 16.30 5 14.65 17.44 15.30 15.14 13.55 16.74 14.39 14.79 15.81 16.43 16.30 14.97 15.31 15.20 16.44 15.03 6 17.20 18.54 18.32 14.31 15.65 15.06 14.95 16.27 15.44 14.20 14.46 14.71 15.86 15.28 14.99 13.99 7 17.40 21.58 19.06 20.51 16.87 16.35 15.72 16.27 15.95 16.72 16.41 14.87 16.99 15.98 16.92 13.80 8 28.17 30.06 28.47 27.14 28.43 24.15 25.12 23.14 25.08 23.32 23.03 22.73 25.16 22.25 24.77 25.37 9 18.71 17.43 16.87 16.80 16.23 17.07 15.46 15.46 16.53 15.50 15.99 15.31 16.06 13.81 15.23 13.94 10 15.87 16.16 16.34 16.52 15.67 15.64 15.48 15.88 16.80 15.70 15.83 14.68 13.63 14.13 13.66 14.71 11 23.23 24.71 21.81 23.05 20.66 21.77 21.37 20.57 21.37 21.60 21.81 22.00 20.80 20.19 16.44 16.37 12 17.07 17.51 17.02 16.93 16.18 15.51 15.15 15.87 15.85 17.14 15.23 16.08 15.82 14.92 14.24 13.44 13 20.33 18.12 19.24 18.18 19.33 19.22 19.69 19.53 18.33 17.54 18.44 17.37 16.65 17.42 15.55 15.60 14 12.51 12.30 11.67 11.79 12.29 12.12 12.14 11.93 11.70 11.79 11.92 11.86 11.71 11.72 11.24 11.42 15 21.46 22.11 23.00 23.27 23.08 22.07 25.82 22.91 23.67 21.24 22.52 24.78 23.91 21.90 23.21 19.98 16 16.73 16.47 16.57 14.73 14.27 16.13 14.59 15.34 15.82 14.66 15.32 16.23 13.92 14.37 14.15 14.74 17 19.11 18.39 17.70 18.62 16.04 17.38 15.79 16.43 17.91 15.20 16.30 16.56 18.04 14.26 15.57 15.75 DATA R2ERRORS (s-1) @CARRIER_FREQ 1 1 0.99 0.96 0.97 0.99 0.91 0.95 0.98 0.93 0.93 0.93 0.96 0.92 0.92 0.92 0.92 0.94 2 0.91 0.95 0.96 0.90 0.89 0.90 0.90 0.91 0.93 0.91 0.91 0.92 0.92 0.87 0.90 0.92 3 0.95 0.95 0.97 0.95 0.97 0.95 0.93 0.96 0.91 0.93 0.96 0.91 0.89 0.92 0.96 0.89 4 1.18 1.17 1.18 1.23 1.19 1.22 1.19 1.14 1.13 1.21 1.13 1.17 1.14 1.14 1.11 1.17 5 1.07 1.16 1.09 1.08 1.03 1.14 1.06 1.07 1.11 1.13 1.12 1.08 1.09 1.08 1.13 1.08 6 1.55 1.62 1.61 1.42 1.48 1.45 1.45 1.51 1.47 1.41 1.43 1.44 1.49 1.46 1.45 1.41 7 1.16 1.34 1.23 1.29 1.15 1.13 1.10 1.12 1.11 1.14 1.13 1.08 1.15 1.11 1.15 1.04 8 1.68 1.80 1.70 1.62 1.69 1.45 1.50 1.40 1.50 1.41 1.40 1.38 1.51 1.36 1.49 1.52 9 0.70 0.67 0.66 0.66 0.65 0.66 0.63 0.63 0.65 0.63 0.64 0.63 0.64 0.60 0.63 0.60 10 0.41 0.41 0.41 0.42 0.41 0.40 0.40 0.41 0.42 0.41 0.41 0.39 0.38 0.39 0.38 0.39 11 0.79 0.84 0.76 0.79 0.73 0.75 0.74 0.72 0.74 0.75 0.76 0.76 0.73 0.72 0.63 0.63 12 0.91 0.92 0.91 0.90 0.88 0.86 0.85 0.87 0.87 0.91 0.86 0.88 0.87 0.85 0.83 0.81 13 1.01 0.94 0.98 0.95 0.98 0.98 0.99 0.99 0.95 0.93 0.95 0.92 0.90 0.92 0.87 0.87 14 0.14 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.13 15 1.18 1.21 1.25 1.26 1.25 1.21 1.38 1.24 1.28 1.17 1.23 1.33 1.29 1.20 1.26 1.13 16 1.07 1.06 1.07 1.01 0.99 1.05 1.00 1.03 1.04 1.01 1.03 1.06 0.98 1.00 0.99 1.01 17 1.49 1.46 1.43 1.47 1.35 1.41 1.34 1.37 1.44 1.32 1.36 1.37 1.44 1.28 1.33 1.34 ; loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 2 '1H-15N CPMG' . . . 52174 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 52174 2 2 $software_2 . . 52174 2 stop_ save_