data_27257 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27257 _Entry.Title ; Hydrogen exchange rate of human galectin-8 NTD in apo and lactose-bound form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-18 _Entry.Accession_date 2017-09-18 _Entry.Last_release_date 2017-09-20 _Entry.Original_release_date 2017-09-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.10 _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 . _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 'Chih-Ta Henry' Chien . . . . 27257 2 'Shang-Te Danny' Hsu . . . . 27257 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID H_exch_rates 2 27257 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'H exchange rates' 138 27257 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 1 . . 2017-11-17 . original BMRB . 27257 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27255 'Galactin-1 in apo form' 27257 BMRB 27256 'Galactin-7 in apo form' 27257 BMRB 27258 'Galactin-8 CTD in apo form' 27257 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27257 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28813004 _Citation.Full_citation . _Citation.Title ; Lactose Binding Induces Opposing Dynamics Changes in Human Galectins Revealed by NMR-Based Hydrogen-Deuterium Exchange. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Molecules _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 1357 _Citation.Page_last . _Citation.Year 2017 _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 'Chih-Ta Henry' Chien . . . . 27257 1 2 Meng-Ru Ho . . . . 27257 1 3 Chung-Hung Lin . . . . 27257 1 4 'Shang-Te Danny' Hsu . . . . 27257 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Galectin 27257 1 HDX 27257 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27257 _Assembly.ID 1 _Assembly.Name 'galectin-8 NTD in apo form' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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-8 NTD in apo form' 1 $galectin-8_NTD A . yes native no no . . . 27257 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3VKN . . X-ray . 'Lactose-bound form structure of galecin-8 NTD' . 27257 1 stop_ save_ save_assembly_2 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_2 _Assembly.Entry_ID 27257 _Assembly.ID 2 _Assembly.Name 'galectin-8 NTD in lactose-bound form' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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-8_NTD 1 $galectin-8_NTD A . yes native no no . . . 27257 2 2 ligand 2 $entity_LAT A . no na no no . . . 27257 2 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3VKN . . X-ray . 'Lactose-bound form structure of galecin-8 NTD' . 27257 2 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_galectin-8_NTD _Entity.Sf_category entity _Entity.Sf_framecode galectin-8_NTD _Entity.Entry_ID 27257 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name galectin-8_NTD _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 ; MMLSLNNLQNIIYNPVIPFV GTIPDQLDPGTLIVIRGHVP SDADRFQVDLQNGSSMKPRA DVAFHFNPRFKRAGCIVCNT LINEKWGREEITYDTPFKRE KSFEIVIMVLKDKFQVAVNG KHTLLYGHRIGPEKIDTLGI YGKVNIHSIGFSFSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _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 155 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . MET . 27257 1 2 . MET . 27257 1 3 . LEU . 27257 1 4 . SER . 27257 1 5 . LEU . 27257 1 6 . ASN . 27257 1 7 . ASN . 27257 1 8 . LEU . 27257 1 9 . GLN . 27257 1 10 . ASN . 27257 1 11 . ILE . 27257 1 12 . ILE . 27257 1 13 . TYR . 27257 1 14 . ASN . 27257 1 15 . PRO . 27257 1 16 . VAL . 27257 1 17 . ILE . 27257 1 18 . PRO . 27257 1 19 . PHE . 27257 1 20 . VAL . 27257 1 21 . GLY . 27257 1 22 . THR . 27257 1 23 . ILE . 27257 1 24 . PRO . 27257 1 25 . ASP . 27257 1 26 . GLN . 27257 1 27 . LEU . 27257 1 28 . ASP . 27257 1 29 . PRO . 27257 1 30 . GLY . 27257 1 31 . THR . 27257 1 32 . LEU . 27257 1 33 . ILE . 27257 1 34 . VAL . 27257 1 35 . ILE . 27257 1 36 . ARG . 27257 1 37 . GLY . 27257 1 38 . HIS . 27257 1 39 . VAL . 27257 1 40 . PRO . 27257 1 41 . SER . 27257 1 42 . ASP . 27257 1 43 . ALA . 27257 1 44 . ASP . 27257 1 45 . ARG . 27257 1 46 . PHE . 27257 1 47 . GLN . 27257 1 48 . VAL . 27257 1 49 . ASP . 27257 1 50 . LEU . 27257 1 51 . GLN . 27257 1 52 . ASN . 27257 1 53 . GLY . 27257 1 54 . SER . 27257 1 55 . SER . 27257 1 56 . MET . 27257 1 57 . LYS . 27257 1 58 . PRO . 27257 1 59 . ARG . 27257 1 60 . ALA . 27257 1 61 . ASP . 27257 1 62 . VAL . 27257 1 63 . ALA . 27257 1 64 . PHE . 27257 1 65 . HIS . 27257 1 66 . PHE . 27257 1 67 . ASN . 27257 1 68 . PRO . 27257 1 69 . ARG . 27257 1 70 . PHE . 27257 1 71 . LYS . 27257 1 72 . ARG . 27257 1 73 . ALA . 27257 1 74 . GLY . 27257 1 75 . CYS . 27257 1 76 . ILE . 27257 1 77 . VAL . 27257 1 78 . CYS . 27257 1 79 . ASN . 27257 1 80 . THR . 27257 1 81 . LEU . 27257 1 82 . ILE . 27257 1 83 . ASN . 27257 1 84 . GLU . 27257 1 85 . LYS . 27257 1 86 . TRP . 27257 1 87 . GLY . 27257 1 88 . ARG . 27257 1 89 . GLU . 27257 1 90 . GLU . 27257 1 91 . ILE . 27257 1 92 . THR . 27257 1 93 . TYR . 27257 1 94 . ASP . 27257 1 95 . THR . 27257 1 96 . PRO . 27257 1 97 . PHE . 27257 1 98 . LYS . 27257 1 99 . ARG . 27257 1 100 . GLU . 27257 1 101 . LYS . 27257 1 102 . SER . 27257 1 103 . PHE . 27257 1 104 . GLU . 27257 1 105 . ILE . 27257 1 106 . VAL . 27257 1 107 . ILE . 27257 1 108 . MET . 27257 1 109 . VAL . 27257 1 110 . LEU . 27257 1 111 . LYS . 27257 1 112 . ASP . 27257 1 113 . LYS . 27257 1 114 . PHE . 27257 1 115 . GLN . 27257 1 116 . VAL . 27257 1 117 . ALA . 27257 1 118 . VAL . 27257 1 119 . ASN . 27257 1 120 . GLY . 27257 1 121 . LYS . 27257 1 122 . HIS . 27257 1 123 . THR . 27257 1 124 . LEU . 27257 1 125 . LEU . 27257 1 126 . TYR . 27257 1 127 . GLY . 27257 1 128 . HIS . 27257 1 129 . ARG . 27257 1 130 . ILE . 27257 1 131 . GLY . 27257 1 132 . PRO . 27257 1 133 . GLU . 27257 1 134 . LYS . 27257 1 135 . ILE . 27257 1 136 . ASP . 27257 1 137 . THR . 27257 1 138 . LEU . 27257 1 139 . GLY . 27257 1 140 . ILE . 27257 1 141 . TYR . 27257 1 142 . GLY . 27257 1 143 . LYS . 27257 1 144 . VAL . 27257 1 145 . ASN . 27257 1 146 . ILE . 27257 1 147 . HIS . 27257 1 148 . SER . 27257 1 149 . ILE . 27257 1 150 . GLY . 27257 1 151 . PHE . 27257 1 152 . SER . 27257 1 153 . PHE . 27257 1 154 . SER . 27257 1 155 . SER . 27257 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 . MET 1 1 27257 1 . MET 2 2 27257 1 . LEU 3 3 27257 1 . SER 4 4 27257 1 . LEU 5 5 27257 1 . ASN 6 6 27257 1 . ASN 7 7 27257 1 . LEU 8 8 27257 1 . GLN 9 9 27257 1 . ASN 10 10 27257 1 . ILE 11 11 27257 1 . ILE 12 12 27257 1 . TYR 13 13 27257 1 . ASN 14 14 27257 1 . PRO 15 15 27257 1 . VAL 16 16 27257 1 . ILE 17 17 27257 1 . PRO 18 18 27257 1 . PHE 19 19 27257 1 . VAL 20 20 27257 1 . GLY 21 21 27257 1 . THR 22 22 27257 1 . ILE 23 23 27257 1 . PRO 24 24 27257 1 . ASP 25 25 27257 1 . GLN 26 26 27257 1 . LEU 27 27 27257 1 . ASP 28 28 27257 1 . PRO 29 29 27257 1 . GLY 30 30 27257 1 . THR 31 31 27257 1 . LEU 32 32 27257 1 . ILE 33 33 27257 1 . VAL 34 34 27257 1 . ILE 35 35 27257 1 . ARG 36 36 27257 1 . GLY 37 37 27257 1 . HIS 38 38 27257 1 . VAL 39 39 27257 1 . PRO 40 40 27257 1 . SER 41 41 27257 1 . ASP 42 42 27257 1 . ALA 43 43 27257 1 . ASP 44 44 27257 1 . ARG 45 45 27257 1 . PHE 46 46 27257 1 . GLN 47 47 27257 1 . VAL 48 48 27257 1 . ASP 49 49 27257 1 . LEU 50 50 27257 1 . GLN 51 51 27257 1 . ASN 52 52 27257 1 . GLY 53 53 27257 1 . SER 54 54 27257 1 . SER 55 55 27257 1 . MET 56 56 27257 1 . LYS 57 57 27257 1 . PRO 58 58 27257 1 . ARG 59 59 27257 1 . ALA 60 60 27257 1 . ASP 61 61 27257 1 . VAL 62 62 27257 1 . ALA 63 63 27257 1 . PHE 64 64 27257 1 . HIS 65 65 27257 1 . PHE 66 66 27257 1 . ASN 67 67 27257 1 . PRO 68 68 27257 1 . ARG 69 69 27257 1 . PHE 70 70 27257 1 . LYS 71 71 27257 1 . ARG 72 72 27257 1 . ALA 73 73 27257 1 . GLY 74 74 27257 1 . CYS 75 75 27257 1 . ILE 76 76 27257 1 . VAL 77 77 27257 1 . CYS 78 78 27257 1 . ASN 79 79 27257 1 . THR 80 80 27257 1 . LEU 81 81 27257 1 . ILE 82 82 27257 1 . ASN 83 83 27257 1 . GLU 84 84 27257 1 . LYS 85 85 27257 1 . TRP 86 86 27257 1 . GLY 87 87 27257 1 . ARG 88 88 27257 1 . GLU 89 89 27257 1 . GLU 90 90 27257 1 . ILE 91 91 27257 1 . THR 92 92 27257 1 . TYR 93 93 27257 1 . ASP 94 94 27257 1 . THR 95 95 27257 1 . PRO 96 96 27257 1 . PHE 97 97 27257 1 . LYS 98 98 27257 1 . ARG 99 99 27257 1 . GLU 100 100 27257 1 . LYS 101 101 27257 1 . SER 102 102 27257 1 . PHE 103 103 27257 1 . GLU 104 104 27257 1 . ILE 105 105 27257 1 . VAL 106 106 27257 1 . ILE 107 107 27257 1 . MET 108 108 27257 1 . VAL 109 109 27257 1 . LEU 110 110 27257 1 . LYS 111 111 27257 1 . ASP 112 112 27257 1 . LYS 113 113 27257 1 . PHE 114 114 27257 1 . GLN 115 115 27257 1 . VAL 116 116 27257 1 . ALA 117 117 27257 1 . VAL 118 118 27257 1 . ASN 119 119 27257 1 . GLY 120 120 27257 1 . LYS 121 121 27257 1 . HIS 122 122 27257 1 . THR 123 123 27257 1 . LEU 124 124 27257 1 . LEU 125 125 27257 1 . TYR 126 126 27257 1 . GLY 127 127 27257 1 . HIS 128 128 27257 1 . ARG 129 129 27257 1 . ILE 130 130 27257 1 . GLY 131 131 27257 1 . PRO 132 132 27257 1 . GLU 133 133 27257 1 . LYS 134 134 27257 1 . ILE 135 135 27257 1 . ASP 136 136 27257 1 . THR 137 137 27257 1 . LEU 138 138 27257 1 . GLY 139 139 27257 1 . ILE 140 140 27257 1 . TYR 141 141 27257 1 . GLY 142 142 27257 1 . LYS 143 143 27257 1 . VAL 144 144 27257 1 . ASN 145 145 27257 1 . ILE 146 146 27257 1 . HIS 147 147 27257 1 . SER 148 148 27257 1 . ILE 149 149 27257 1 . GLY 150 150 27257 1 . PHE 151 151 27257 1 . SER 152 152 27257 1 . PHE 153 153 27257 1 . SER 154 154 27257 1 . SER 155 155 27257 1 stop_ save_ save_entity_LAT _Entity.Sf_category entity _Entity.Sf_framecode entity_LAT _Entity.Entry_ID 27257 _Entity.ID 2 _Entity.BMRB_code LAT _Entity.Name BETA-LACTOSE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID LAT _Entity.Nonpolymer_comp_label $chem_comp_LAT _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 342.296 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BETA-LACTOSE BMRB 27257 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BETA-LACTOSE BMRB 27257 2 LAT 'Three letter code' 27257 2 stop_ 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 1 LAT $chem_comp_LAT 27257 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27257 _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 $galectin-8_NTD . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'human protein' 27257 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27257 _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 $galectin-8_NTD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET15b . . . 27257 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LAT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LAT _Chem_comp.Entry_ID 27257 _Chem_comp.ID LAT _Chem_comp.Provenance PDB _Chem_comp.Name BETA-LACTOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code LAT _Chem_comp.PDB_code LAT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LAT _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H22 O11' _Chem_comp.Formula_weight 342.296 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DLL _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 27257 LAT C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27257 LAT GUBGYTABKSRVRQ-DCSYEGIMSA-N InChIKey InChI 1.03 27257 LAT ; InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 ; InChI InChI 1.03 27257 LAT O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO SMILES ACDLabs 10.04 27257 LAT OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.341 27257 LAT OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 27257 LAT stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27257 LAT 4-O-beta-D-galactopyranosyl-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 27257 LAT stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 24.303 . 15.400 . 77.362 . -0.482 0.116 -1.129 1 . 27257 LAT C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 24.409 . 14.955 . 75.927 . -1.232 0.711 -2.323 2 . 27257 LAT C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 23.175 . 15.384 . 75.136 . -1.045 -0.205 -3.537 3 . 27257 LAT C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . 21.957 . 14.835 . 75.867 . 0.455 -0.428 -3.754 4 . 27257 LAT C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 21.929 . 15.374 . 77.289 . 1.077 -0.938 -2.452 5 . 27257 LAT C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 20.745 . 14.816 . 78.048 . 2.569 -1.198 -2.669 6 . 27257 LAT O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 25.347 . 14.809 . 78.097 . -0.677 0.949 0.015 7 . 27257 LAT O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 25.601 . 15.386 . 75.280 . -2.623 0.816 -2.010 8 . 27257 LAT O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 23.272 . 14.957 . 73.786 . -1.614 0.410 -4.694 9 . 27257 LAT O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 22.027 . 13.423 . 75.959 . 1.072 0.804 -4.133 10 . 27257 LAT O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 23.113 . 14.938 . 77.987 . 0.910 0.036 -1.424 11 . 27257 LAT O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 20.907 . 15.096 . 79.425 . 3.150 -1.677 -1.455 12 . 27257 LAT C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 27.195 . 15.055 . 81.755 . 0.011 0.041 3.973 13 . 27257 LAT C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 25.680 . 15.187 . 81.860 . 1.274 0.323 3.156 14 . 27257 LAT C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 25.055 . 14.764 . 80.516 . 0.882 1.047 1.863 15 . 27257 LAT C4' C4' C4' C4' . C . . S 0 . . . 1 no no . . . . 25.709 . 15.482 . 79.329 . -0.190 0.221 1.144 16 . 27257 LAT C5' C5' C5' C5' . C . . R 0 . . . 1 no no . . . . 27.233 . 15.429 . 79.387 . -1.342 -0.054 2.112 17 . 27257 LAT C6' C6' C6' C6' . C . . N 0 . . . 1 no no . . . . 27.890 . 16.349 . 78.374 . -2.432 -0.852 1.394 18 . 27257 LAT O1' O1' O1' O1' . O . . N 0 . . . 1 no yes . . . . 27.785 . 15.504 . 82.930 . 0.370 -0.607 5.194 19 . 27257 LAT O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 25.147 . 14.351 . 82.853 . 2.163 1.145 3.914 20 . 27257 LAT O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 23.661 . 14.972 . 80.608 . 2.027 1.185 1.020 21 . 27257 LAT O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 27.668 . 15.866 . 80.680 . -0.866 -0.801 3.230 22 . 27257 LAT O6' O6' O6' O6' . O . . N 0 . . . 1 no no . . . . 28.766 . 15.614 . 77.533 . -3.512 -1.102 2.295 23 . 27257 LAT H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 24.329 . 16.514 . 77.351 . -0.867 -0.881 -0.920 24 . 27257 LAT H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 24.460 . 13.841 . 75.952 . -0.834 1.700 -2.548 25 . 27257 LAT H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 23.084 . 16.494 . 75.081 . -1.535 -1.161 -3.353 26 . 27257 LAT H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 21.048 . 15.143 . 75.298 . 0.604 -1.167 -4.542 27 . 27257 LAT H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 21.867 . 16.485 . 77.233 . 0.587 -1.865 -2.156 28 . 27257 LAT H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 19.772 . 15.188 . 77.650 . 3.060 -0.271 -2.966 29 . 27257 LAT H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 20.588 . 13.729 . 77.851 . 2.698 -1.944 -3.453 30 . 27257 LAT HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 25.667 . 15.105 . 74.374 . -2.693 1.394 -1.239 31 . 27257 LAT HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 22.504 . 15.223 . 73.294 . -2.553 0.542 -4.507 32 . 27257 LAT HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 21.267 . 13.080 . 76.415 . 0.646 1.089 -4.952 33 . 27257 LAT HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 20.163 . 14.745 . 79.901 . 4.089 -1.828 -1.635 34 . 27257 LAT H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 27.455 . 13.985 . 81.578 . -0.492 0.981 4.197 35 . 27257 LAT H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 25.449 . 16.246 . 82.118 . 1.767 -0.617 2.911 36 . 27257 LAT H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 25.243 . 13.683 . 80.317 . 0.484 2.033 2.103 37 . 27257 LAT H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 25.356 . 16.539 . 79.370 . 0.239 -0.723 0.810 38 . 27257 LAT H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 27.525 . 14.375 . 79.167 . -1.756 0.892 2.459 39 . 27257 LAT H6'1 H6'1 H6'1 1H6' . H . . N 0 . . . 0 no no . . . . 27.137 . 16.925 . 77.787 . -2.797 -0.282 0.539 40 . 27257 LAT H6'2 H6'2 H6'2 2H6' . H . . N 0 . . . 0 no no . . . . 28.407 . 17.205 . 78.865 . -2.020 -1.800 1.048 41 . 27257 LAT HO1' HO1' HO1' "'HO1" . H . . N 0 . . . 0 no no . . . . 28.729 . 15.421 . 82.864 . -0.450 -0.766 5.678 42 . 27257 LAT HO2' HO2' HO2' "'HO2" . H . . N 0 . . . 0 no no . . . . 24.202 . 14.433 . 82.918 . 2.384 0.653 4.716 43 . 27257 LAT HO3' HO3' HO3' "'HO3" . H . . N 0 . . . 0 no no . . . . 23.275 . 14.711 . 79.779 . 2.674 1.710 1.510 44 . 27257 LAT HO6' HO6' HO6' "'HO6" . H . . N 0 . . . 0 no no . . . . 29.177 . 16.189 . 76.899 . -4.176 -1.606 1.804 45 . 27257 LAT stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 27257 LAT 2 . SING C1 O1 no N 2 . 27257 LAT 3 . SING C1 O5 no N 3 . 27257 LAT 4 . SING C1 H1 no N 4 . 27257 LAT 5 . SING C2 C3 no N 5 . 27257 LAT 6 . SING C2 O2 no N 6 . 27257 LAT 7 . SING C2 H2 no N 7 . 27257 LAT 8 . SING C3 C4 no N 8 . 27257 LAT 9 . SING C3 O3 no N 9 . 27257 LAT 10 . SING C3 H3 no N 10 . 27257 LAT 11 . SING C4 C5 no N 11 . 27257 LAT 12 . SING C4 O4 no N 12 . 27257 LAT 13 . SING C4 H4 no N 13 . 27257 LAT 14 . SING C5 C6 no N 14 . 27257 LAT 15 . SING C5 O5 no N 15 . 27257 LAT 16 . SING C5 H5 no N 16 . 27257 LAT 17 . SING C6 O6 no N 17 . 27257 LAT 18 . SING C6 H61 no N 18 . 27257 LAT 19 . SING C6 H62 no N 19 . 27257 LAT 20 . SING O1 C4' no N 20 . 27257 LAT 21 . SING O2 HO2 no N 21 . 27257 LAT 22 . SING O3 HO3 no N 22 . 27257 LAT 23 . SING O4 HO4 no N 23 . 27257 LAT 24 . SING O6 HO6 no N 24 . 27257 LAT 25 . SING C1' C2' no N 25 . 27257 LAT 26 . SING C1' O1' no N 26 . 27257 LAT 27 . SING C1' O5' no N 27 . 27257 LAT 28 . SING C1' H1' no N 28 . 27257 LAT 29 . SING C2' C3' no N 29 . 27257 LAT 30 . SING C2' O2' no N 30 . 27257 LAT 31 . SING C2' H2' no N 31 . 27257 LAT 32 . SING C3' C4' no N 32 . 27257 LAT 33 . SING C3' O3' no N 33 . 27257 LAT 34 . SING C3' H3' no N 34 . 27257 LAT 35 . SING C4' C5' no N 35 . 27257 LAT 36 . SING C4' H4' no N 36 . 27257 LAT 37 . SING C5' C6' no N 37 . 27257 LAT 38 . SING C5' O5' no N 38 . 27257 LAT 39 . SING C5' H5' no N 39 . 27257 LAT 40 . SING C6' O6' no N 40 . 27257 LAT 41 . SING C6' H6'1 no N 41 . 27257 LAT 42 . SING C6' H6'2 no N 42 . 27257 LAT 43 . SING O1' HO1' no N 43 . 27257 LAT 44 . SING O2' HO2' no N 44 . 27257 LAT 45 . SING O3' HO3' no N 45 . 27257 LAT 46 . SING O6' HO6' no N 46 . 27257 LAT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27257 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'galectin-8 NTD' '[U-100% 15N]' . . 1 $galectin-8_NTD . . 200 . . uM . . . . 27257 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27257 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'galectin-8 NTD' '[U-100% 15N]' . . 1 $galectin-8_NTD . . 200 . . uM . . . . 27257 2 2 Lactose 'natural abundance' . . 2 $entity_LAT . . 2.4 . . mM . . . . 27257 2 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 27257 _Sample_condition_list.ID 1 _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 pH 7.4 . pH 27257 1 pressure 1 . atm 27257 1 temperature 310 . K 27257 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27257 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27257 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27257 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27257 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27257 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27257 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27257 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27257 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27257 1 stop_ save_ ############################# # Hydrogen exchange rates # ############################# save_H_exch_rate_list_1 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rate_list_1 _H_exch_rate_list.Entry_ID 27257 _H_exch_rate_list.ID 1 _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units min-1 _H_exch_rate_list.Details . _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 1 '2D 1H-15N HSQC' . . . 27257 1 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 1 $SPARKY . . 27257 1 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 4 4 SER H H 1 0.04145 . . . . . . . . 27257 1 2 . 1 1 7 7 ASN H H 1 0.0006637 . . . . . . . . 27257 1 3 . 1 1 19 19 PHE H H 1 0.001857 . . . . . . . . 27257 1 4 . 1 1 23 23 ILE H H 1 0.005512 . . . . . . . . 27257 1 5 . 1 1 28 28 ASP H H 1 0.1323 . . . . . . . . 27257 1 6 . 1 1 31 31 THR H H 1 0.01077 . . . . . . . . 27257 1 7 . 1 1 32 32 LEU H H 1 0.0002153 . . . . . . . . 27257 1 8 . 1 1 33 33 ILE H H 1 0.0003622 . . . . . . . . 27257 1 9 . 1 1 34 34 VAL H H 1 5.604E-08 . . . . . . . . 27257 1 10 . 1 1 35 35 ILE H H 1 0.0007072 . . . . . . . . 27257 1 11 . 1 1 36 36 ARG H H 1 0.005198 . . . . . . . . 27257 1 12 . 1 1 46 46 PHE H H 1 0.001082 . . . . . . . . 27257 1 13 . 1 1 48 48 VAL H H 1 0.1183 . . . . . . . . 27257 1 14 . 1 1 50 50 LEU H H 1 4.337E-08 . . . . . . . . 27257 1 15 . 1 1 51 51 GLN H H 1 4.362E-08 . . . . . . . . 27257 1 16 . 1 1 52 52 ASN H H 1 0.02547 . . . . . . . . 27257 1 17 . 1 1 56 56 MET H H 1 4.21E-08 . . . . . . . . 27257 1 18 . 1 1 57 57 LYS H H 1 0.04213 . . . . . . . . 27257 1 19 . 1 1 61 61 ASP H H 1 0.04998 . . . . . . . . 27257 1 20 . 1 1 62 62 VAL H H 1 0.0001311 . . . . . . . . 27257 1 21 . 1 1 63 63 ALA H H 1 0.000856 . . . . . . . . 27257 1 22 . 1 1 64 64 PHE H H 1 0.0002089 . . . . . . . . 27257 1 23 . 1 1 66 66 PHE H H 1 0.1846 . . . . . . . . 27257 1 24 . 1 1 67 67 ASN H H 1 0.0006315 . . . . . . . . 27257 1 25 . 1 1 70 70 PHE H H 1 0.107 . . . . . . . . 27257 1 26 . 1 1 71 71 LYS H H 1 5.864E-08 . . . . . . . . 27257 1 27 . 1 1 75 75 CYS H H 1 0.001055 . . . . . . . . 27257 1 28 . 1 1 76 76 ILE H H 1 0.0009892 . . . . . . . . 27257 1 29 . 1 1 77 77 VAL H H 1 0.0006037 . . . . . . . . 27257 1 30 . 1 1 78 78 CYS H H 1 0.0006089 . . . . . . . . 27257 1 31 . 1 1 81 81 LEU H H 1 0.0006245 . . . . . . . . 27257 1 32 . 1 1 82 82 ILE H H 1 0.001146 . . . . . . . . 27257 1 33 . 1 1 85 85 LYS H H 1 0.02104 . . . . . . . . 27257 1 34 . 1 1 87 87 GLY H H 1 0.04944 . . . . . . . . 27257 1 35 . 1 1 90 90 GLU H H 1 0.04734 . . . . . . . . 27257 1 36 . 1 1 94 94 ASP H H 1 0.003108 . . . . . . . . 27257 1 37 . 1 1 103 103 PHE H H 1 9.172E-08 . . . . . . . . 27257 1 38 . 1 1 105 105 ILE H H 1 0 . . . . . . . . 27257 1 39 . 1 1 106 106 VAL H H 1 4.22E-08 . . . . . . . . 27257 1 40 . 1 1 107 107 ILE H H 1 0.05486 . . . . . . . . 27257 1 41 . 1 1 108 108 MET H H 1 5.47E-08 . . . . . . . . 27257 1 42 . 1 1 109 109 VAL H H 1 2.161E-08 . . . . . . . . 27257 1 43 . 1 1 110 110 LEU H H 1 0.0008631 . . . . . . . . 27257 1 44 . 1 1 111 111 LYS H H 1 0.001573 . . . . . . . . 27257 1 45 . 1 1 112 112 ASP H H 1 0 . . . . . . . . 27257 1 46 . 1 1 114 114 PHE H H 1 4.03E-08 . . . . . . . . 27257 1 47 . 1 1 115 115 GLN H H 1 0.0008079 . . . . . . . . 27257 1 48 . 1 1 116 116 VAL H H 1 7.17E-08 . . . . . . . . 27257 1 49 . 1 1 117 117 ALA H H 1 5.82E-08 . . . . . . . . 27257 1 50 . 1 1 118 118 VAL H H 1 0.004972 . . . . . . . . 27257 1 51 . 1 1 122 122 HIS H H 1 0.04554 . . . . . . . . 27257 1 52 . 1 1 123 123 THR H H 1 0.003136 . . . . . . . . 27257 1 53 . 1 1 124 124 LEU H H 1 0.02451 . . . . . . . . 27257 1 54 . 1 1 126 126 TYR H H 1 0.0003909 . . . . . . . . 27257 1 55 . 1 1 128 128 HIS H H 1 0.05491 . . . . . . . . 27257 1 56 . 1 1 130 130 ILE H H 1 0.0004709 . . . . . . . . 27257 1 57 . 1 1 135 135 ILE H H 1 0.01099 . . . . . . . . 27257 1 58 . 1 1 137 137 THR H H 1 0 . . . . . . . . 27257 1 59 . 1 1 138 138 LEU H H 1 4.097E-08 . . . . . . . . 27257 1 60 . 1 1 139 139 GLY H H 1 0 . . . . . . . . 27257 1 61 . 1 1 140 140 ILE H H 1 1.057E-08 . . . . . . . . 27257 1 62 . 1 1 141 141 TYR H H 1 4.275E-08 . . . . . . . . 27257 1 63 . 1 1 143 143 LYS H H 1 1.305E-07 . . . . . . . . 27257 1 64 . 1 1 144 144 VAL H H 1 0.004305 . . . . . . . . 27257 1 65 . 1 1 145 145 ASN H H 1 0.1362 . . . . . . . . 27257 1 66 . 1 1 146 146 ILE H H 1 0.004275 . . . . . . . . 27257 1 67 . 1 1 147 147 HIS H H 1 0.0005895 . . . . . . . . 27257 1 68 . 1 1 153 153 PHE H H 1 0.00162 . . . . . . . . 27257 1 69 . 1 1 154 154 SER H H 1 0.1103 . . . . . . . . 27257 1 stop_ save_ save_H_exch_rate_list_2 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rate_list_2 _H_exch_rate_list.Entry_ID 27257 _H_exch_rate_list.ID 2 _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units min-1 _H_exch_rate_list.Details . _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 2 '2D 1H-15N HSQC' . . . 27257 2 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 1 $SPARKY . . 27257 2 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 4 4 SER H H 1 0.04284 . . . . . . . . 27257 2 2 . 1 1 11 11 ILE H H 1 0.1287 . . . . . . . . 27257 2 3 . 1 1 19 19 PHE H H 1 0.001593 . . . . . . . . 27257 2 4 . 1 1 22 22 THR H H 1 0.01525 . . . . . . . . 27257 2 5 . 1 1 23 23 ILE H H 1 0.007822 . . . . . . . . 27257 2 6 . 1 1 28 28 ASP H H 1 0.1483 . . . . . . . . 27257 2 7 . 1 1 31 31 THR H H 1 0.01255 . . . . . . . . 27257 2 8 . 1 1 32 32 LEU H H 1 0.0005936 . . . . . . . . 27257 2 9 . 1 1 33 33 ILE H H 1 0.887 . . . . . . . . 27257 2 10 . 1 1 34 34 VAL H H 1 0.01416 . . . . . . . . 27257 2 11 . 1 1 35 35 ILE H H 1 0.000543 . . . . . . . . 27257 2 12 . 1 1 36 36 ARG H H 1 0.007894 . . . . . . . . 27257 2 13 . 1 1 48 48 VAL H H 1 0.0006767 . . . . . . . . 27257 2 14 . 1 1 50 50 LEU H H 1 0.03147 . . . . . . . . 27257 2 15 . 1 1 51 51 GLN H H 1 0.1914 . . . . . . . . 27257 2 16 . 1 1 52 52 ASN H H 1 0.1138 . . . . . . . . 27257 2 17 . 1 1 56 56 MET H H 1 0.03135 . . . . . . . . 27257 2 18 . 1 1 57 57 LYS H H 1 0.04504 . . . . . . . . 27257 2 19 . 1 1 61 61 ASP H H 1 0.04572 . . . . . . . . 27257 2 20 . 1 1 62 62 VAL H H 1 1.202E-07 . . . . . . . . 27257 2 21 . 1 1 63 63 ALA H H 1 0.0004071 . . . . . . . . 27257 2 22 . 1 1 64 64 PHE H H 1 0 . . . . . . . . 27257 2 23 . 1 1 66 66 PHE H H 1 0 . . . . . . . . 27257 2 24 . 1 1 70 70 PHE H H 1 0.03629 . . . . . . . . 27257 2 25 . 1 1 71 71 LYS H H 1 8.525E-08 . . . . . . . . 27257 2 26 . 1 1 75 75 CYS H H 1 0.0939 . . . . . . . . 27257 2 27 . 1 1 76 76 ILE H H 1 0.0004705 . . . . . . . . 27257 2 28 . 1 1 77 77 VAL H H 1 3.133E-07 . . . . . . . . 27257 2 29 . 1 1 78 78 CYS H H 1 4.854E-08 . . . . . . . . 27257 2 30 . 1 1 81 81 LEU H H 1 7.411E-07 . . . . . . . . 27257 2 31 . 1 1 82 82 ILE H H 1 0.001229 . . . . . . . . 27257 2 32 . 1 1 85 85 LYS H H 1 0.008395 . . . . . . . . 27257 2 33 . 1 1 86 86 TRP H H 1 0.000409 . . . . . . . . 27257 2 34 . 1 1 87 87 GLY H H 1 0.01862 . . . . . . . . 27257 2 35 . 1 1 90 90 GLU H H 1 0.003928 . . . . . . . . 27257 2 36 . 1 1 94 94 ASP H H 1 0.001619 . . . . . . . . 27257 2 37 . 1 1 98 98 LYS H H 1 0.8089 . . . . . . . . 27257 2 38 . 1 1 103 103 PHE H H 1 0.00006216 . . . . . . . . 27257 2 39 . 1 1 105 105 ILE H H 1 0 . . . . . . . . 27257 2 40 . 1 1 106 106 VAL H H 1 0.02373 . . . . . . . . 27257 2 41 . 1 1 107 107 ILE H H 1 0.9789 . . . . . . . . 27257 2 42 . 1 1 108 108 MET H H 1 0 . . . . . . . . 27257 2 43 . 1 1 109 109 VAL H H 1 0.000001818 . . . . . . . . 27257 2 44 . 1 1 110 110 LEU H H 1 0.001172 . . . . . . . . 27257 2 45 . 1 1 111 111 LYS H H 1 0.0004189 . . . . . . . . 27257 2 46 . 1 1 112 112 ASP H H 1 0.02497 . . . . . . . . 27257 2 47 . 1 1 114 114 PHE H H 1 0.05724 . . . . . . . . 27257 2 48 . 1 1 115 115 GLN H H 1 1.612E-07 . . . . . . . . 27257 2 49 . 1 1 116 116 VAL H H 1 7.36E-08 . . . . . . . . 27257 2 50 . 1 1 117 117 ALA H H 1 3.099E-07 . . . . . . . . 27257 2 51 . 1 1 118 118 VAL H H 1 0.006152 . . . . . . . . 27257 2 52 . 1 1 122 122 HIS H H 1 0.0426 . . . . . . . . 27257 2 53 . 1 1 123 123 THR H H 1 0.001619 . . . . . . . . 27257 2 54 . 1 1 124 124 LEU H H 1 0.02462 . . . . . . . . 27257 2 55 . 1 1 126 126 TYR H H 1 0.00009229 . . . . . . . . 27257 2 56 . 1 1 128 128 HIS H H 1 0.03409 . . . . . . . . 27257 2 57 . 1 1 130 130 ILE H H 1 0.0003724 . . . . . . . . 27257 2 58 . 1 1 135 135 ILE H H 1 0.01014 . . . . . . . . 27257 2 59 . 1 1 137 137 THR H H 1 0 . . . . . . . . 27257 2 60 . 1 1 138 138 LEU H H 1 0 . . . . . . . . 27257 2 61 . 1 1 139 139 GLY H H 1 0.03437 . . . . . . . . 27257 2 62 . 1 1 140 140 ILE H H 1 0 . . . . . . . . 27257 2 63 . 1 1 141 141 TYR H H 1 0.008272 . . . . . . . . 27257 2 64 . 1 1 143 143 LYS H H 1 1.236E-07 . . . . . . . . 27257 2 65 . 1 1 145 145 ASN H H 1 0.2448 . . . . . . . . 27257 2 66 . 1 1 146 146 ILE H H 1 4.048E-07 . . . . . . . . 27257 2 67 . 1 1 147 147 HIS H H 1 0.00003035 . . . . . . . . 27257 2 68 . 1 1 151 151 PHE H H 1 0.008395 . . . . . . . . 27257 2 69 . 1 1 153 153 PHE H H 1 0.0004189 . . . . . . . . 27257 2 stop_ save_