data_30697 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Tau pre-mRNA Exon 10 Splicing Regulatory Element ; _BMRB_accession_number 30697 _BMRB_flat_file_name bmr30697.str _Entry_type original _Submission_date 2019-12-16 _Accession_date 2019-12-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen J. L. . 2 Fountain M. A. . 3 Disney M. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-15 original BMRB . stop_ _Original_release_date 2020-01-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Design, Optimization, and Study of Small Molecules That Target Tau Pre-mRNA and Affect Splicing ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32364710 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Jonathan L. . 2 Zhang Peiyuan . . 3 Abe Masahito . . 4 Aikawa Haruo . . 5 Zhang Liying . . 6 Frank Alexander J. . 7 Zembryski Timothy . . 8 Hubbs Christopher . . 9 Park HaJeung . . 10 Withka Jane . . 11 Steppan Claire . . 12 Rogers Lucy . . 13 Cabral Shawn . . 14 Pettersson Martin . . 15 Wager Travis T. . 16 Fountain Matthew A. . 17 Rumbaugh Gavin . . 18 Childs-Disney Jessica L. . 19 Disney Matthew D. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 142 _Journal_issue 19 _Journal_ISSN 1520-5126 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8706 _Page_last 8727 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tau pre-mRNA Exon 10 Splicing Regulatory Element' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_1 _Molecular_mass 3538.154 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence ; CCGGCAGUGUG ; loop_ _Residue_seq_code _Residue_label 1 C 2 C 3 G 4 G 5 C 6 A 7 G 8 U 9 G 10 U 11 G stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_2 _Molecular_mass 3175.964 _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence ; CACACGUCGG ; loop_ _Residue_seq_code _Residue_label 1 C 2 A 3 C 4 A 5 C 6 G 7 U 8 C 9 G 10 G stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.7 mM WT Tau RNA, 10 mM KH2PO4/K2HPO4, 0.05 mM EDTA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM 'natural abundance' $entity_2 0.7 mM 'natural abundance' KH2PO4/K2HPO4 10 mM 'natural abundance' EDTA 0.05 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.7 mM WT Tau RNA, 10 mM KH2PO4/K2HPO4, 0.05 mM EDTA, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM 'natural abundance' $entity_2 0.7 mM 'natural abundance' KH2PO4/K2HPO4 10 mM 'natural abundance' EDTA 0.05 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Amber _Version 14 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_D2O_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'D2O 2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_H2O_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'H2O 2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_D2O_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'D2O 2D DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.0 . pH pressure 1 . atm temperature 281.5 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.7 internal direct . . . 1.0 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 C H1' H 5.609 0.003 . 2 1 1 C H2' H 4.471 0.001 . 3 1 1 C H3' H 4.561 0.002 . 4 1 1 C H5 H 6.091 0.002 . 5 1 1 C H6 H 8.205 0.001 . 6 2 2 C H1' H 5.680 0.002 . 7 2 2 C H2' H 4.689 0.002 . 8 2 2 C H5 H 5.675 0.000 . 9 2 2 C H6 H 8.049 0.002 . 10 3 3 G H1' H 5.806 0.004 . 11 3 3 G H2' H 4.642 0.000 . 12 3 3 G H8 H 7.701 0.002 . 13 4 4 G H1' H 5.804 0.003 . 14 4 4 G H2' H 4.623 0.009 . 15 4 4 G H3' H 4.515 0.000 . 16 4 4 G H8 H 7.310 0.001 . 17 5 5 C H1' H 5.655 0.003 . 18 5 5 C H2' H 4.613 0.003 . 19 5 5 C H3' H 4.222 0.003 . 20 5 5 C H5 H 5.395 0.002 . 21 5 5 C H6 H 7.546 0.001 . 22 6 6 A H1' H 6.082 0.001 . 23 6 6 A H2' H 4.532 0.001 . 24 6 6 A H3' H 4.657 0.000 . 25 6 6 A H8 H 8.327 0.003 . 26 7 7 G H1' H 5.719 0.002 . 27 7 7 G H2' H 4.696 0.001 . 28 7 7 G H3' H 4.564 0.006 . 29 7 7 G H8 H 7.792 0.002 . 30 8 8 U H1' H 5.639 0.009 . 31 8 8 U H2' H 4.739 0.001 . 32 8 8 U H3' H 4.585 0.000 . 33 8 8 U H5 H 5.100 0.002 . 34 8 8 U H6 H 7.822 0.004 . 35 9 9 G H1' H 5.855 0.002 . 36 9 9 G H2' H 4.503 0.004 . 37 9 9 G H3' H 4.544 0.000 . 38 9 9 G H8 H 7.744 0.002 . 39 10 10 U H1' H 5.502 0.008 . 40 10 10 U H2' H 4.363 0.002 . 41 10 10 U H3' H 4.505 0.000 . 42 10 10 U H5 H 5.172 0.001 . 43 10 10 U H6 H 7.715 0.002 . 44 11 11 G H1' H 5.909 0.002 . 45 11 11 G H2' H 4.084 0.001 . 46 11 11 G H3' H 4.343 0.000 . 47 11 11 G H8 H 7.724 0.002 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 12 1 C H1' H 5.542 0.006 . 2 12 1 C H2' H 4.529 0.002 . 3 12 1 C H3' H 4.629 0.004 . 4 12 1 C H5 H 6.043 0.000 . 5 12 1 C H6 H 8.167 0.001 . 6 13 2 A H1' H 6.035 0.002 . 7 13 2 A H2 H 7.599 0.001 . 8 13 2 A H2' H 4.591 0.004 . 9 13 2 A H3' H 4.895 0.003 . 10 13 2 A H8 H 8.345 0.002 . 11 14 3 C H1' H 5.478 0.009 . 12 14 3 C H2' H 4.312 0.001 . 13 14 3 C H3' H 4.589 0.003 . 14 14 3 C H5 H 5.297 0.002 . 15 14 3 C H6 H 7.705 0.003 . 16 15 4 A H1' H 5.975 0.005 . 17 15 4 A H2 H 7.483 0.002 . 18 15 4 A H2' H 4.534 0.000 . 19 15 4 A H3' H 4.441 0.004 . 20 15 4 A H8 H 8.077 0.002 . 21 16 5 C H1' H 5.485 0.006 . 22 16 5 C H2' H 4.320 0.002 . 23 16 5 C H3' H 4.436 0.005 . 24 16 5 C H5 H 5.340 0.004 . 25 16 5 C H6 H 7.406 0.002 . 26 17 6 G H1' H 5.712 0.002 . 27 17 6 G H2' H 4.615 0.001 . 28 17 6 G H3' H 4.505 0.001 . 29 17 6 G H8 H 7.593 0.004 . 30 18 7 U H1' H 5.425 0.007 . 31 18 7 U H2' H 4.109 0.001 . 32 18 7 U H3' H 4.567 0.007 . 33 18 7 U H5 H 5.516 0.002 . 34 18 7 U H6 H 7.908 0.002 . 35 19 8 C H1' H 5.660 0.002 . 36 19 8 C H2' H 4.568 0.001 . 37 19 8 C H3' H 4.380 0.000 . 38 19 8 C H5 H 5.634 0.001 . 39 19 8 C H6 H 8.002 0.004 . 40 20 9 G H1' H 5.653 0.005 . 41 20 9 G H2' H 4.571 0.002 . 42 20 9 G H3' H 4.495 0.000 . 43 20 9 G H8 H 7.492 0.003 . 44 21 10 G H1' H 5.868 0.007 . 45 21 10 G H2' H 4.064 0.001 . 46 21 10 G H8 H 7.378 0.001 . stop_ save_ save_assigned_chemical_shifts_2_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 C H41 H 7.278 0.003 . 2 1 1 C H42 H 8.306 0.001 . 3 2 2 C H41 H 6.958 0.005 . 4 2 2 C H42 H 8.521 0.002 . 5 3 3 G H1 H 12.487 0.006 . 6 4 4 G H1 H 12.284 0.002 . 7 5 5 C H41 H 6.878 0.008 . 8 5 5 C H42 H 8.369 0.006 . 9 7 7 G H1 H 12.791 0.002 . 10 8 8 U H3 H 13.676 0.004 . 11 9 9 G H1 H 12.659 0.003 . 12 10 10 U H3 H 14.074 0.000 . stop_ save_ save_assigned_chemical_shifts_2_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 13 2 A H61 H 6.205 0.000 . 2 14 3 C H41 H 6.930 0.003 . 3 14 3 C H42 H 8.323 0.003 . 4 15 4 A H61 H 6.200 0.004 . 5 15 4 A H62 H 8.117 0.004 . 6 16 5 C H41 H 6.897 0.009 . 7 16 5 C H42 H 8.127 0.004 . 8 17 6 G H1 H 13.035 0.002 . 9 18 7 U H3 H 11.567 0.003 . 10 19 8 C H41 H 6.756 0.003 . 11 19 8 C H42 H 8.388 0.003 . 12 20 9 G H1 H 12.707 0.004 . 13 21 10 G H1 H 13.457 0.002 . stop_ save_