data_25867 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25867 _Entry.Title ; An NMR/SAXS structure of the PKI domain of the honeybee dicistrovirus, Israeli acute paralysis virus (IAPV) IRES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-27 _Entry.Accession_date 2015-10-27 _Entry.Last_release_date 2015-11-09 _Entry.Original_release_date 2015-11-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; Global shape mimicry of tRNA within a viral internal ribosome entry site mediates translational reading frame selection ; _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 Hilda Au . H. . . 25867 2 Gabriel Cornilescu . . . . 25867 3 Kathryn Mouzakis . D. . . 25867 4 Jordan Burke . E. . . 25867 5 Qian Ren . . . . 25867 6 Seonghoon Lee . . . . 25867 7 Samuel Butcher . E. . . 25867 8 Eric Jan . . . . 25867 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25867 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID IAPV . 25867 RNA . 25867 pseudoknot . 25867 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25867 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 29 25867 '1H chemical shifts' 29 25867 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 . . 2017-03-09 2015-10-27 update BMRB 'update entry citation' 25867 1 . . 2015-11-09 2015-10-27 original author 'original release' 25867 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N8V 'BMRB Entry Tracking System' 25867 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25867 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1073/pnas.1512088112 _Citation.PubMed_ID 26554019 _Citation.Full_citation . _Citation.Title ; Global shape mimicry of tRNA within a viral internal ribosome entry site mediates translational reading frame selection ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 112 _Citation.Journal_issue 47 _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 E6446 _Citation.Page_last E6455 _Citation.Year 2015 _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 Hilda Au H. H. . . 25867 1 2 Gabriel Cornilescu G. . . . 25867 1 3 Kathryn Mouzakis K. D. . . 25867 1 4 Qian Ren Q. . . . 25867 1 5 Jordan Burke J. E. . . 25867 1 6 Seonghoon Lee S. . . . 25867 1 7 Samuel Butcher S. E. . . 25867 1 8 Eric Jan E. . . . 25867 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25867 _Assembly.ID 1 _Assembly.Name 'PKI domain of the honeybee dicistrovirus, Israeli acute paralysis virus (IAPV) IRES' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'RNA (70-MER)' 1 $RNA_(70-MER) A . yes native no no . . . 25867 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(70-MER) _Entity.Sf_category entity _Entity.Sf_framecode RNA_(70-MER) _Entity.Entry_ID 25867 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(70-MER) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGAACAGCUGUACUGGGCAG UUACAGCAGUCGUAUGGUAA CACAUGCGGCGUUCCGAAAU ACCAUGCCUG ; _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 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 22565.592 _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 1 G . 25867 1 2 2 G . 25867 1 3 3 A . 25867 1 4 4 A . 25867 1 5 5 C . 25867 1 6 6 A . 25867 1 7 7 G . 25867 1 8 8 C . 25867 1 9 9 U . 25867 1 10 10 G . 25867 1 11 11 U . 25867 1 12 12 A . 25867 1 13 13 C . 25867 1 14 14 U . 25867 1 15 15 G . 25867 1 16 16 G . 25867 1 17 17 G . 25867 1 18 18 C . 25867 1 19 19 A . 25867 1 20 20 G . 25867 1 21 21 U . 25867 1 22 22 U . 25867 1 23 23 A . 25867 1 24 24 C . 25867 1 25 25 A . 25867 1 26 26 G . 25867 1 27 27 C . 25867 1 28 28 A . 25867 1 29 29 G . 25867 1 30 30 U . 25867 1 31 31 C . 25867 1 32 32 G . 25867 1 33 33 U . 25867 1 34 34 A . 25867 1 35 35 U . 25867 1 36 36 G . 25867 1 37 37 G . 25867 1 38 38 U . 25867 1 39 39 A . 25867 1 40 40 A . 25867 1 41 41 C . 25867 1 42 42 A . 25867 1 43 43 C . 25867 1 44 44 A . 25867 1 45 45 U . 25867 1 46 46 G . 25867 1 47 47 C . 25867 1 48 48 G . 25867 1 49 49 G . 25867 1 50 50 C . 25867 1 51 51 G . 25867 1 52 52 U . 25867 1 53 53 U . 25867 1 54 54 C . 25867 1 55 55 C . 25867 1 56 56 G . 25867 1 57 57 A . 25867 1 58 58 A . 25867 1 59 59 A . 25867 1 60 60 U . 25867 1 61 61 A . 25867 1 62 62 C . 25867 1 63 63 C . 25867 1 64 64 A . 25867 1 65 65 U . 25867 1 66 66 G . 25867 1 67 67 C . 25867 1 68 68 C . 25867 1 69 69 U . 25867 1 70 70 G . 25867 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 . G 1 1 25867 1 . G 2 2 25867 1 . A 3 3 25867 1 . A 4 4 25867 1 . C 5 5 25867 1 . A 6 6 25867 1 . G 7 7 25867 1 . C 8 8 25867 1 . U 9 9 25867 1 . G 10 10 25867 1 . U 11 11 25867 1 . A 12 12 25867 1 . C 13 13 25867 1 . U 14 14 25867 1 . G 15 15 25867 1 . G 16 16 25867 1 . G 17 17 25867 1 . C 18 18 25867 1 . A 19 19 25867 1 . G 20 20 25867 1 . U 21 21 25867 1 . U 22 22 25867 1 . A 23 23 25867 1 . C 24 24 25867 1 . A 25 25 25867 1 . G 26 26 25867 1 . C 27 27 25867 1 . A 28 28 25867 1 . G 29 29 25867 1 . U 30 30 25867 1 . C 31 31 25867 1 . G 32 32 25867 1 . U 33 33 25867 1 . A 34 34 25867 1 . U 35 35 25867 1 . G 36 36 25867 1 . G 37 37 25867 1 . U 38 38 25867 1 . A 39 39 25867 1 . A 40 40 25867 1 . C 41 41 25867 1 . A 42 42 25867 1 . C 43 43 25867 1 . A 44 44 25867 1 . U 45 45 25867 1 . G 46 46 25867 1 . C 47 47 25867 1 . G 48 48 25867 1 . G 49 49 25867 1 . C 50 50 25867 1 . G 51 51 25867 1 . U 52 52 25867 1 . U 53 53 25867 1 . C 54 54 25867 1 . C 55 55 25867 1 . G 56 56 25867 1 . A 57 57 25867 1 . A 58 58 25867 1 . A 59 59 25867 1 . U 60 60 25867 1 . A 61 61 25867 1 . C 62 62 25867 1 . C 63 63 25867 1 . A 64 64 25867 1 . U 65 65 25867 1 . G 66 66 25867 1 . C 67 67 25867 1 . C 68 68 25867 1 . U 69 69 25867 1 . G 70 70 25867 1 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 25867 _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 $RNA_(70-MER) . 7460 virus . 'Apis mellifera' 'honey bee' . . Eukaryota Metazoa Apis mellifera . . . . . . . . . . . . . 25867 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 25867 _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 $RNA_(70-MER) . 'cell free synthesis' 'E. coli - cell free' . . . . . . . . . . . n/a . . . 25867 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25867 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.53-0.70 mM; potassium phosphate 10 mM; potassium chloride 200 mM; Ethylenediaminetetraacetic acid 50 uM' _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 'RNA (70-MER)' '[U-13C; U-15N]-Gua' . . 1 $RNA_(70-MER) . . . 0.53 0.70 mM .02 . . . 25867 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25867 1 3 'potassium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 25867 1 4 'Ethylenediaminetetraacetic acid' 'natural abundance' . . . . . . 50 . . uM . . . . 25867 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25867 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25867 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25867 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Pf1 phage 12.5 mg/mL 0.53-0.70 mM; potassium phosphate 10 mM; potassium chloride 200 mM; Ethylenediaminetetraacetic acid 50 uM ; _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 'RNA (70-MER)' '[U-13C; U-15N]-Gua' . . 1 $RNA_(70-MER) . . . 0.53 0.70 mM .02 . . . 25867 2 2 'Pf1 phage' 'natural abundance' . . . . . . 12.5 . . mg/ml . . . . 25867 2 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25867 2 4 'potassium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 25867 2 5 'Ethylenediaminetetraacetic acid' 'natural abundance' . . . . . . 50 . . uM . . . . 25867 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25867 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25867 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 25867 _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 'ionic strength' 0.225 . M 25867 1 pH 6.3 . pH 25867 1 pressure 1 . atm 25867 1 temperature 283 . K 25867 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25867 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25867 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25867 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25867 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25867 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25867 2 stop_ save_ save_MC-SIM _Software.Sf_category software _Software.Sf_framecode MC-SIM _Software.Entry_ID 25867 _Software.ID 3 _Software.Name MC-SIM _Software.Version 4.2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Parisien, Major' . . 25867 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25867 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25867 _Software.ID 4 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25867 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25867 4 'peak picking' 25867 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25867 _Software.ID 5 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25867 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25867 5 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 25867 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25867 _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 . 700 . . . 25867 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 25867 _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 TROSY-HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25867 1 2 '2D 1H-15N TROSY-HMQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25867 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25867 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25867 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25867 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25867 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY-HMQC' . . . 25867 1 2 '2D 1H-15N TROSY-HMQC' . . . 25867 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 G H1 H 1 12.145 . . . . . . X 2 G H1 . 25867 1 2 . 1 1 2 2 G N1 N 15 147.120 . . . . . . X 2 G N1 . 25867 1 3 . 1 1 7 7 G H1 H 1 12.410 . . . . . . X 7 G H1 . 25867 1 4 . 1 1 7 7 G N1 N 15 147.751 . . . . . . X 7 G N1 . 25867 1 5 . 1 1 9 9 U H3 H 1 13.345 . . . . . . X 9 U H3 . 25867 1 6 . 1 1 9 9 U N3 N 15 162.243 . . . . . . X 9 U N3 . 25867 1 7 . 1 1 10 10 G H1 H 1 12.302 . . . . . . X 10 G H1 . 25867 1 8 . 1 1 10 10 G N1 N 15 147.384 . . . . . . X 10 G N1 . 25867 1 9 . 1 1 11 11 U H3 H 1 13.927 . . . . . . X 11 U H3 . 25867 1 10 . 1 1 11 11 U N3 N 15 163.185 . . . . . . X 11 U N3 . 25867 1 11 . 1 1 15 15 G H1 H 1 10.604 . . . . . . X 15 G H1 . 25867 1 12 . 1 1 15 15 G N1 N 15 142.565 . . . . . . X 15 G N1 . 25867 1 13 . 1 1 16 16 G H1 H 1 12.574 . . . . . . X 16 G H1 . 25867 1 14 . 1 1 16 16 G N1 N 15 147.595 . . . . . . X 16 G N1 . 25867 1 15 . 1 1 17 17 G H1 H 1 13.083 . . . . . . X 17 G H1 . 25867 1 16 . 1 1 17 17 G N1 N 15 148.799 . . . . . . X 17 G N1 . 25867 1 17 . 1 1 20 20 G H1 H 1 12.691 . . . . . . X 20 G H1 . 25867 1 18 . 1 1 20 20 G N1 N 15 148.183 . . . . . . X 20 G N1 . 25867 1 19 . 1 1 22 22 U H3 H 1 14.413 . . . . . . X 22 U H3 . 25867 1 20 . 1 1 22 22 U N3 N 15 163.050 . . . . . . X 22 U N3 . 25867 1 21 . 1 1 26 26 G H1 H 1 13.179 . . . . . . X 26 G H1 . 25867 1 22 . 1 1 26 26 G N1 N 15 147.967 . . . . . . X 26 G N1 . 25867 1 23 . 1 1 29 29 G H1 H 1 13.539 . . . . . . X 29 G H1 . 25867 1 24 . 1 1 29 29 G N1 N 15 148.888 . . . . . . X 29 G N1 . 25867 1 25 . 1 1 30 30 U H3 H 1 12.445 . . . . . . X 30 U H3 . 25867 1 26 . 1 1 30 30 U N3 N 15 159.198 . . . . . . X 30 U N3 . 25867 1 27 . 1 1 32 32 G H1 H 1 12.823 . . . . . . X 32 G H1 . 25867 1 28 . 1 1 32 32 G N1 N 15 147.613 . . . . . . X 32 G N1 . 25867 1 29 . 1 1 33 33 U H3 H 1 11.802 . . . . . . X 33 U H3 . 25867 1 30 . 1 1 33 33 U N3 N 15 158.358 . . . . . . X 33 U N3 . 25867 1 31 . 1 1 35 35 U H3 H 1 13.110 . . . . . . X 35 U H3 . 25867 1 32 . 1 1 35 35 U N3 N 15 161.778 . . . . . . X 35 U N3 . 25867 1 33 . 1 1 36 36 G H1 H 1 12.748 . . . . . . X 36 G H1 . 25867 1 34 . 1 1 36 36 G N1 N 15 147.473 . . . . . . X 36 G N1 . 25867 1 35 . 1 1 37 37 G H1 H 1 10.974 . . . . . . X 37 G H1 . 25867 1 36 . 1 1 37 37 G N1 N 15 147.245 . . . . . . X 37 G N1 . 25867 1 37 . 1 1 38 38 U H3 H 1 11.302 . . . . . . X 38 U H3 . 25867 1 38 . 1 1 38 38 U N3 N 15 157.884 . . . . . . X 38 U N3 . 25867 1 39 . 1 1 45 45 U H3 H 1 13.687 . . . . . . X 45 U H3 . 25867 1 40 . 1 1 45 45 U N3 N 15 162.930 . . . . . . X 45 U N3 . 25867 1 41 . 1 1 46 46 G H1 H 1 10.831 . . . . . . X 46 G H1 . 25867 1 42 . 1 1 46 46 G N1 N 15 144.326 . . . . . . X 46 G N1 . 25867 1 43 . 1 1 48 48 G H1 H 1 12.410 . . . . . . X 48 G H1 . 25867 1 44 . 1 1 48 48 G N1 N 15 147.751 . . . . . . X 48 G N1 . 25867 1 45 . 1 1 49 49 G H1 H 1 11.579 . . . . . . X 49 G H1 . 25867 1 46 . 1 1 49 49 G N1 N 15 145.576 . . . . . . X 49 G N1 . 25867 1 47 . 1 1 51 51 G H1 H 1 12.691 . . . . . . X 51 G H1 . 25867 1 48 . 1 1 51 51 G N1 N 15 148.183 . . . . . . X 51 G N1 . 25867 1 49 . 1 1 52 52 U H3 H 1 14.332 . . . . . . X 52 U H3 . 25867 1 50 . 1 1 52 52 U N3 N 15 162.967 . . . . . . X 52 U N3 . 25867 1 51 . 1 1 53 53 U H3 H 1 13.839 . . . . . . X 53 U H3 . 25867 1 52 . 1 1 53 53 U N3 N 15 163.298 . . . . . . X 53 U N3 . 25867 1 53 . 1 1 65 65 U H3 H 1 13.687 . . . . . . X 65 U H3 . 25867 1 54 . 1 1 65 65 U N3 N 15 162.930 . . . . . . X 65 U N3 . 25867 1 55 . 1 1 66 66 G H1 H 1 12.399 . . . . . . X 66 G H1 . 25867 1 56 . 1 1 66 66 G N1 N 15 147.718 . . . . . . X 66 G N1 . 25867 1 57 . 1 1 69 69 U H3 H 1 11.875 . . . . . . X 69 U H3 . 25867 1 58 . 1 1 69 69 U N3 N 15 158.388 . . . . . . X 69 U N3 . 25867 1 stop_ save_