data_26033 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural insight for dynamics of r(CGG) motif RNA found in Fragile X syndrome/ Fragile X tremor ataxia at 25 degree C ; _BMRB_accession_number 26033 _BMRB_flat_file_name bmr26033.str _Entry_type original _Submission_date 2016-04-12 _Accession_date 2016-05-06 _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 Mishra Subodh Kumar . 2 Kumar Amit . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-05-10 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26032 ; Structural insights of r(CGG) motif found in Fragile X Syndrome and Fragile-X associated tremor/ataxia syndrome (FXTAS) at 45 degree C ; stop_ _Original_release_date 2016-05-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural insights reveal the dynamics of the repeating r(CGG) motif found in Fragile X Syndrome and Fragile-X associated tremor/ataxia syndrome (FXTAS) ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mishra Subodh Kumar . 2 Kumar Amit . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'r(CGG) motif' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "RNA (5'-R(P*CP*CP*GP*CP*GP*GP*CP*GP*G)-3')_1" $RNA_(5'-R(P*CP*CP*GP*CP*GP*GP*CP*GP*G)-3') "RNA (5'-R(P*CP*CP*GP*CP*GP*GP*CP*GP*G)-3')_2" $RNA_(5'-R(P*CP*CP*GP*CP*GP*GP*CP*GP*G)-3') stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RNA_(5'-R(P*CP*CP*GP*CP*GP*GP*CP*GP*G)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(5'-R(P*CP*CP*GP*CP*GP*GP*CP*GP*G)-3') _Molecular_mass 2901.816 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ; CCGCGGCGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 C 2 2 C 3 3 G 4 4 C 5 5 G 6 6 G 7 7 C 8 8 G 9 9 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 $RNA_(5'-R(P*CP*CP*GP*CP*GP*GP*CP*GP*G)-3') . . . . . . 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 $RNA_(5'-R(P*CP*CP*GP*CP*GP*GP*CP*GP*G)-3') 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CGG_25C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(5'-R(P*CP*CP*GP*CP*GP*GP*CP*GP*G)-3') 1.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $CGG_25C save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $CGG_25C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name "RNA (5'-R(P*CP*CP*GP*CP*GP*GP*CP*GP*G)-3')_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 5.612 . . 2 1 1 C H5 H 6.074 . . 3 1 1 C H6 H 8.204 . . 4 2 2 C H1' H 5.643 . . 5 2 2 C H6 H 8.014 . . 6 3 3 G H1 H 12.741 . . 7 3 3 G H1' H 5.698 . . 8 3 3 G H8 H 7.626 . . 9 4 4 C H1' H 5.519 . . 10 4 4 C H6 H 7.592 . . 11 5 5 G H1' H 5.886 . . 12 5 5 G H8 H 7.506 . . 13 6 6 G H1' H 5.811 . . 14 6 6 G H8 H 7.311 . . 15 7 7 C H1' H 5.542 . . 16 7 7 C H6 H 7.731 . . 17 8 8 G H1 H 12.680 . . 18 8 8 G H1' H 6.479 . . 19 8 8 G H8 H 7.441 . . 20 9 9 G H1 H 12.871 . . 21 9 9 G H8 H 6.826 . . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $CGG_25C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name "RNA (5'-R(P*CP*CP*GP*CP*GP*GP*CP*GP*G)-3')_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 1 1 C H1' H 5.612 . . 2 1 1 C H5 H 6.074 . . 3 1 1 C H6 H 8.204 . . 4 2 2 C H1' H 5.643 . . 5 2 2 C H6 H 8.014 . . 6 3 3 G H1 H 12.741 . . 7 3 3 G H1' H 5.698 . . 8 3 3 G H8 H 7.626 . . 9 4 4 C H1' H 5.519 . . 10 4 4 C H6 H 7.592 . . 11 5 5 G H1' H 5.886 . . 12 5 5 G H8 H 7.506 . . 13 6 6 G H1' H 5.811 . . 14 6 6 G H8 H 7.311 . . 15 7 7 C H1' H 5.526 . . 16 7 7 C H6 H 7.731 . . 17 8 8 G H1 H 12.680 . . 18 8 8 G H1' H 6.479 . . 19 8 8 G H8 H 7.441 . . 20 9 9 G H1 H 12.871 . . 21 9 9 G H8 H 6.826 . . stop_ save_