data_25811 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25811 _Entry.Title ; NMR-SAXS/WAXS Structure of the core of the U4/U6 di-snRNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-09-14 _Entry.Accession_date 2015-09-14 _Entry.Last_release_date 2015-12-28 _Entry.Original_release_date 2015-12-28 _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 . _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 Gabriel Cornilescu . . . . 25811 2 Allison Didychuk . L. . . 25811 3 Margaret Rodgers . L. . . 25811 4 Lauren Michael . A. . . 25811 5 Jordan Burke . E. . . 25811 6 Eric Montemayor . J. . . 25811 7 Aaron Hoskins . A. . . 25811 8 Samuel Butcher . E. . . 25811 9 Marco Tonelli . . . . 25811 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' . 25811 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID K-turn . 25811 RNA . 25811 U4/U6 . 25811 'nuclear magnetic resonance' . 25811 'nucleic acid' . 25811 'small angle scattering' . 25811 'small nuclear' . 25811 spliceosome . 25811 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25811 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 5 25811 '15N chemical shifts' 25 25811 '1H chemical shifts' 30 25811 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 . . 2016-07-22 2015-09-14 update BMRB 'update entry citation' 25811 1 . . 2015-12-28 2015-09-14 original author 'original release' 25811 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N7M 'BMRB Entry Tracking System' 25811 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25811 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26655855 _Citation.Full_citation . _Citation.Title ; Structural analysis of multi-helical RNAs by NMR-SAXS/WAXS: Application to the U4/U6 di-snRNA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 428 _Citation.Journal_issue 5 _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 777 _Citation.Page_last 789 _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 Gabriel Cornilescu . . . . 25811 1 2 Allison Didychuk . L. . . 25811 1 3 Margaret Rodgers . L. . . 25811 1 4 Lauren Michael . A. . . 25811 1 5 Jordan Burke . E. . . 25811 1 6 Eric Montemayor . J. . . 25811 1 7 Aaron Hoskins . A. . . 25811 1 8 Samuel Butcher . E. . . 25811 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25811 _Assembly.ID 1 _Assembly.Name 'core of the U4/U6 di-snRNA' _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 (92-MER)' 1 $RNA_(92-MER) A . yes native no no . . . 25811 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(92-MER) _Entity.Sf_category entity _Entity.Sf_framecode RNA_(92-MER) _Entity.Entry_ID 25811 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(92-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 ; GGCCUUAUGCACGGGAAAUA CGCAUAUCAGUGAGGAUUCG UCCGAGAUUGUGUUUUUGCU GGUGUAAAUCAGCAGUUCCC CUGCAUAAGGCU ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '0G, 91U' _Entity.Polymer_author_seq_details ; Contains two G nucleotides for transcription, then snRNA U4 nucleotides 3-63, a GUAA linker, U6 snRNA nucleotides 56-80 with an A79C mutation. ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment 'U4/U6 base pairing region' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 29563.637 _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 0 G . 25811 1 2 1 G . 25811 1 3 2 C . 25811 1 4 3 C . 25811 1 5 4 U . 25811 1 6 5 U . 25811 1 7 6 A . 25811 1 8 7 U . 25811 1 9 8 G . 25811 1 10 9 C . 25811 1 11 10 A . 25811 1 12 11 C . 25811 1 13 12 G . 25811 1 14 13 G . 25811 1 15 14 G . 25811 1 16 15 A . 25811 1 17 16 A . 25811 1 18 17 A . 25811 1 19 18 U . 25811 1 20 19 A . 25811 1 21 20 C . 25811 1 22 21 G . 25811 1 23 22 C . 25811 1 24 23 A . 25811 1 25 24 U . 25811 1 26 25 A . 25811 1 27 26 U . 25811 1 28 27 C . 25811 1 29 28 A . 25811 1 30 29 G . 25811 1 31 30 U . 25811 1 32 31 G . 25811 1 33 32 A . 25811 1 34 33 G . 25811 1 35 34 G . 25811 1 36 35 A . 25811 1 37 36 U . 25811 1 38 37 U . 25811 1 39 38 C . 25811 1 40 39 G . 25811 1 41 40 U . 25811 1 42 41 C . 25811 1 43 42 C . 25811 1 44 43 G . 25811 1 45 44 A . 25811 1 46 45 G . 25811 1 47 46 A . 25811 1 48 47 U . 25811 1 49 48 U . 25811 1 50 49 G . 25811 1 51 50 U . 25811 1 52 51 G . 25811 1 53 52 U . 25811 1 54 53 U . 25811 1 55 54 U . 25811 1 56 55 U . 25811 1 57 56 U . 25811 1 58 57 G . 25811 1 59 58 C . 25811 1 60 59 U . 25811 1 61 60 G . 25811 1 62 61 G . 25811 1 63 62 U . 25811 1 64 63 G . 25811 1 65 64 U . 25811 1 66 65 A . 25811 1 67 66 A . 25811 1 68 67 A . 25811 1 69 68 U . 25811 1 70 69 C . 25811 1 71 70 A . 25811 1 72 71 G . 25811 1 73 72 C . 25811 1 74 73 A . 25811 1 75 74 G . 25811 1 76 75 U . 25811 1 77 76 U . 25811 1 78 77 C . 25811 1 79 78 C . 25811 1 80 79 C . 25811 1 81 80 C . 25811 1 82 81 U . 25811 1 83 82 G . 25811 1 84 83 C . 25811 1 85 84 A . 25811 1 86 85 U . 25811 1 87 86 A . 25811 1 88 87 A . 25811 1 89 88 G . 25811 1 90 89 G . 25811 1 91 90 C . 25811 1 92 91 U . 25811 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 25811 1 . G 2 2 25811 1 . C 3 3 25811 1 . C 4 4 25811 1 . U 5 5 25811 1 . U 6 6 25811 1 . A 7 7 25811 1 . U 8 8 25811 1 . G 9 9 25811 1 . C 10 10 25811 1 . A 11 11 25811 1 . C 12 12 25811 1 . G 13 13 25811 1 . G 14 14 25811 1 . G 15 15 25811 1 . A 16 16 25811 1 . A 17 17 25811 1 . A 18 18 25811 1 . U 19 19 25811 1 . A 20 20 25811 1 . C 21 21 25811 1 . G 22 22 25811 1 . C 23 23 25811 1 . A 24 24 25811 1 . U 25 25 25811 1 . A 26 26 25811 1 . U 27 27 25811 1 . C 28 28 25811 1 . A 29 29 25811 1 . G 30 30 25811 1 . U 31 31 25811 1 . G 32 32 25811 1 . A 33 33 25811 1 . G 34 34 25811 1 . G 35 35 25811 1 . A 36 36 25811 1 . U 37 37 25811 1 . U 38 38 25811 1 . C 39 39 25811 1 . G 40 40 25811 1 . U 41 41 25811 1 . C 42 42 25811 1 . C 43 43 25811 1 . G 44 44 25811 1 . A 45 45 25811 1 . G 46 46 25811 1 . A 47 47 25811 1 . U 48 48 25811 1 . U 49 49 25811 1 . G 50 50 25811 1 . U 51 51 25811 1 . G 52 52 25811 1 . U 53 53 25811 1 . U 54 54 25811 1 . U 55 55 25811 1 . U 56 56 25811 1 . U 57 57 25811 1 . G 58 58 25811 1 . C 59 59 25811 1 . U 60 60 25811 1 . G 61 61 25811 1 . G 62 62 25811 1 . U 63 63 25811 1 . G 64 64 25811 1 . U 65 65 25811 1 . A 66 66 25811 1 . A 67 67 25811 1 . A 68 68 25811 1 . U 69 69 25811 1 . C 70 70 25811 1 . A 71 71 25811 1 . G 72 72 25811 1 . C 73 73 25811 1 . A 74 74 25811 1 . G 75 75 25811 1 . U 76 76 25811 1 . U 77 77 25811 1 . C 78 78 25811 1 . C 79 79 25811 1 . C 80 80 25811 1 . C 81 81 25811 1 . U 82 82 25811 1 . G 83 83 25811 1 . C 84 84 25811 1 . A 85 85 25811 1 . U 86 86 25811 1 . A 87 87 25811 1 . A 88 88 25811 1 . G 89 89 25811 1 . G 90 90 25811 1 . C 91 91 25811 1 . U 92 92 25811 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 25811 _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_(92-MER) . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae S288C . . . . . . . . . . 'snR14, snR6' . 25811 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 25811 _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_(92-MER) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'DH5 alpha' . . . . . pUC19 . . . 25811 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1A _Sample.Sf_category sample _Sample.Sf_framecode sample_1A _Sample.Entry_ID 25811 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 (92-MER)' '[U-13C; U-15N]-Gua, -Ura' . . 1 $RNA_(92-MER) . . 0.6 . . mM . . . . 25811 1 2 'potassium chloride' 'natural abundance' . . . . . . 0.02 . . mM . . . . 25811 1 3 'potassium phosphate' 'natural abundance' . . . . . . 0.02 . . mM . . . . 25811 1 stop_ save_ save_sample_2A _Sample.Sf_category sample _Sample.Sf_framecode sample_2A _Sample.Entry_ID 25811 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 (92-MER)' '[U-13C; U-15N]-Ade' . . 1 $RNA_(92-MER) . . 0.7 . . mM . . . . 25811 2 2 'potassium chloride' 'natural abundance' . . . . . . 0.02 . . mM . . . . 25811 2 3 'potassium phosphate' 'natural abundance' . . . . . . 0.02 . . mM . . . . 25811 2 stop_ save_ save_sample_1B _Sample.Sf_category sample _Sample.Sf_framecode sample_1B _Sample.Entry_ID 25811 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 (92-MER)' '[U-13C; U-15N]-Gua, -Ura' . . 1 $RNA_(92-MER) . . 0.6 . . mM . . . . 25811 3 2 'potassium chloride' 'natural abundance' . . . . . . 0.02 . . mM . . . . 25811 3 3 'potassium phosphate' 'natural abundance' . . . . . . 0.02 . . mM . . . . 25811 3 4 'Pf1 phage' 'natural abundance' . . . . . . 5 . . mg/mL . . . . 25811 3 stop_ save_ save_sample_2B _Sample.Sf_category sample _Sample.Sf_framecode sample_2B _Sample.Entry_ID 25811 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 (92-MER)' '[U-13C; U-15N]-Ade' . . 1 $RNA_(92-MER) . . 0.7 . . mM . . . . 25811 4 2 'potassium chloride' 'natural abundance' . . . . . . 0.02 . . mM . . . . 25811 4 3 'potassium phosphate' 'natural abundance' . . . . . . 0.02 . . mM . . . . 25811 4 4 'Pf1 phage' 'natural abundance' . . . . . . 5 . . mg/mL . . . . 25811 4 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 25811 _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' 58.5 . mM 25811 1 pH 7.0 . pH 25811 1 pressure 1 . atm 25811 1 temperature 273 . K 25811 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25811 _Sample_condition_list.ID 2 _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' 58.5 . mM 25811 2 pH 7.0 . pH 25811 2 pressure 1 . atm 25811 2 temperature 273 . K 25811 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25811 _Software.ID 1 _Software.Name NMRPipe _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' . . 25811 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25811 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25811 _Software.ID 2 _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' . . 25811 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25811 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25811 _Software.ID 3 _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' . . 25811 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25811 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Fleckvieh _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Fleckvieh _NMR_spectrometer.Entry_ID 25811 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_Gelbvieh _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Gelbvieh _NMR_spectrometer.Entry_ID 25811 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_Telemark _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Telemark _NMR_spectrometer.Entry_ID 25811 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_Dexter _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Dexter _NMR_spectrometer.Entry_ID 25811 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_Kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Kerry _NMR_spectrometer.Entry_ID 25811 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 25811 _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 Fleckvieh Agilent INOVA . 900 . . . 25811 1 2 Gelbvieh Agilent INOVA . 800 . . . 25811 1 3 Telemark Bruker DMX . 750 . . . 25811 1 4 Dexter Bruker Avance . 600 . . . 25811 1 5 Kerry Bruker Avance . 500 . . . 25811 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 25811 _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_1A isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25811 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_1B anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25811 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2A isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 25811 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_2B anisotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 25811 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 25811 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25811 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25811 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25811 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 25811 _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 HSQC' . . . 25811 1 3 '2D 1H-13C HSQC' . . . 25811 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $NMRDraw . . 25811 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 13.232 0.01 . . . . . X 1 G H1 . 25811 1 2 . 1 1 2 2 G N1 N 15 149.066 0.1 . . . . . X 1 G N1 . 25811 1 3 . 1 1 5 5 U H3 H 1 13.659 0.01 . . . . . X 4 U H3 . 25811 1 4 . 1 1 5 5 U N3 N 15 162.517 0.1 . . . . . X 4 U N3 . 25811 1 5 . 1 1 6 6 U H3 H 1 12.788 0.01 . . . . . X 5 U H3 . 25811 1 6 . 1 1 6 6 U N3 N 15 162.447 0.1 . . . . . X 5 U N3 . 25811 1 7 . 1 1 8 8 U H3 H 1 13.129 0.01 . . . . . X 7 U H3 . 25811 1 8 . 1 1 8 8 U N3 N 15 162.254 0.1 . . . . . X 7 U N3 . 25811 1 9 . 1 1 9 9 G H1 H 1 12.160 0.01 . . . . . X 8 G H1 . 25811 1 10 . 1 1 9 9 G N1 N 15 147.927 0.1 . . . . . X 8 G N1 . 25811 1 11 . 1 1 11 11 A H2 H 1 7.094 0.01 . . . . . X 10 A H2 . 25811 1 12 . 1 1 11 11 A C2 C 13 153.309 0.1 . . . . . X 10 A C2 . 25811 1 13 . 1 1 13 13 G H1 H 1 11.960 0.01 . . . . . X 12 G H1 . 25811 1 14 . 1 1 13 13 G N1 N 15 147.554 0.1 . . . . . X 12 G N1 . 25811 1 15 . 1 1 14 14 G H1 H 1 12.205 0.01 . . . . . X 13 G H1 . 25811 1 16 . 1 1 14 14 G N1 N 15 147.981 0.1 . . . . . X 13 G N1 . 25811 1 17 . 1 1 15 15 G H1 H 1 12.075 0.01 . . . . . X 14 G H1 . 25811 1 18 . 1 1 15 15 G N1 N 15 147.842 0.1 . . . . . X 14 G N1 . 25811 1 19 . 1 1 16 16 A H2 H 1 7.152 0.01 . . . . . X 15 A H2 . 25811 1 20 . 1 1 16 16 A C2 C 13 153.328 0.1 . . . . . X 15 A C2 . 25811 1 21 . 1 1 22 22 G H1 H 1 10.748 0.01 . . . . . X 21 G H1 . 25811 1 22 . 1 1 22 22 G N1 N 15 144.875 0.1 . . . . . X 21 G N1 . 25811 1 23 . 1 1 24 24 A H2 H 1 6.880 0.01 . . . . . X 23 A H2 . 25811 1 24 . 1 1 24 24 A C2 C 13 153.733 0.1 . . . . . X 23 A C2 . 25811 1 25 . 1 1 34 34 G H1 H 1 12.275 0.01 . . . . . X 33 G H1 . 25811 1 26 . 1 1 34 34 G N1 N 15 147.912 0.1 . . . . . X 33 G N1 . 25811 1 27 . 1 1 35 35 G H1 H 1 12.013 0.01 . . . . . X 34 G H1 . 25811 1 28 . 1 1 35 35 G N1 N 15 147.616 0.1 . . . . . X 34 G N1 . 25811 1 29 . 1 1 40 40 G H1 H 1 10.169 0.01 . . . . . X 39 G H1 . 25811 1 30 . 1 1 40 40 G N1 N 15 144.640 0.1 . . . . . X 39 G N1 . 25811 1 31 . 1 1 41 41 U H3 H 1 14.431 0.01 . . . . . X 40 U H3 . 25811 1 32 . 1 1 41 41 U N3 N 15 164.210 0.1 . . . . . X 40 U N3 . 25811 1 33 . 1 1 50 50 G H1 H 1 12.736 0.01 . . . . . X 49 G H1 . 25811 1 34 . 1 1 50 50 G N1 N 15 148.456 0.1 . . . . . X 49 G N1 . 25811 1 35 . 1 1 51 51 U H3 H 1 11.562 0.01 . . . . . X 50 U H3 . 25811 1 36 . 1 1 51 51 U N3 N 15 159.310 0.1 . . . . . X 50 U N3 . 25811 1 37 . 1 1 52 52 G H1 H 1 12.704 0.01 . . . . . X 51 G H1 . 25811 1 38 . 1 1 52 52 G N1 N 15 148.307 0.1 . . . . . X 51 G N1 . 25811 1 39 . 1 1 61 61 G H1 H 1 13.085 0.01 . . . . . X 60 G H1 . 25811 1 40 . 1 1 61 61 G N1 N 15 149.205 0.1 . . . . . X 60 G N1 . 25811 1 41 . 1 1 62 62 G H1 H 1 11.240 0.01 . . . . . X 61 G H1 . 25811 1 42 . 1 1 62 62 G N1 N 15 145.108 0.1 . . . . . X 61 G N1 . 25811 1 43 . 1 1 63 63 U H3 H 1 13.723 0.01 . . . . . X 62 U H3 . 25811 1 44 . 1 1 63 63 U N3 N 15 161.875 0.1 . . . . . X 62 U N3 . 25811 1 45 . 1 1 64 64 G H1 H 1 10.198 0.01 . . . . . X 63 G H1 . 25811 1 46 . 1 1 64 64 G N1 N 15 146.641 0.1 . . . . . X 63 G N1 . 25811 1 47 . 1 1 68 68 A H2 H 1 7.973 0.01 . . . . . X 67 A H2 . 25811 1 48 . 1 1 68 68 A C2 C 13 153.399 0.1 . . . . . X 67 A C2 . 25811 1 49 . 1 1 69 69 U H3 H 1 11.761 0.01 . . . . . X 68 U H3 . 25811 1 50 . 1 1 69 69 U N3 N 15 159.005 0.1 . . . . . X 68 U N3 . 25811 1 51 . 1 1 77 77 U H3 H 1 13.080 0.01 . . . . . X 76 U H3 . 25811 1 52 . 1 1 77 77 U N3 N 15 162.170 0.1 . . . . . X 76 U N3 . 25811 1 53 . 1 1 86 86 U H3 H 1 12.983 0.01 . . . . . X 85 U H3 . 25811 1 54 . 1 1 86 86 U N3 N 15 162.083 0.1 . . . . . X 85 U N3 . 25811 1 55 . 1 1 88 88 A H2 H 1 7.287 0.01 . . . . . X 87 A H2 . 25811 1 56 . 1 1 88 88 A C2 C 13 153.545 0.1 . . . . . X 87 A C2 . 25811 1 57 . 1 1 89 89 G H1 H 1 12.662 0.01 . . . . . X 88 G H1 . 25811 1 58 . 1 1 89 89 G N1 N 15 147.925 0.1 . . . . . X 88 G N1 . 25811 1 59 . 1 1 90 90 G H1 H 1 13.099 0.01 . . . . . X 89 G H1 . 25811 1 60 . 1 1 90 90 G N1 N 15 148.524 0.1 . . . . . X 89 G N1 . 25811 1 stop_ save_