data_17655 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Human Telomeric DNA in Crowded Solution ; _BMRB_accession_number 17655 _BMRB_flat_file_name bmr17655.str _Entry_type original _Submission_date 2011-05-17 _Accession_date 2011-05-17 _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 Heddi Brahim . . 2 Phan 'Anh Tuan' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 189 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-02 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of Human Telomeric DNA in Crowded Solution.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21548653 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heddi Brahim . . 2 Phan 'Anh Tuan' . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 133 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9824 _Page_last 9833 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human Telomeric DNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human Telomeric DNA' $Human_Telomeric_DNA 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_Human_Telomeric_DNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3')_ _Molecular_mass 7287.750 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; TAGGGTTAGGGTTAGGGTTA GGG ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DA 3 DG 4 DG 5 DG 6 DT 7 DT 8 DA 9 DG 10 DG 11 DG 12 DT 13 DT 14 DA 15 DG 16 DG 17 DG 18 DT 19 DT 20 DA 21 DG 22 DG 23 DG 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 $Human_Telomeric_DNA 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 $Human_Telomeric_DNA 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Human_Telomeric_DNA . mM 0.2 1 'natural abundance' 'PEG 200' . mM . . 'natural abundance' H2O . mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.26 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 10.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 temperature 310 . K pH 7.00 . pH pressure 1 . atm 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 . . . 1.0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Human Telomeric DNA' _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 DT H1' H 5.999 . . 2 1 1 DT H2' H 2.247 . . 3 1 1 DT H2'' H 1.835 . 2 4 1 1 DT H3' H 4.611 . . 5 1 1 DT H4' H 3.960 . . 6 1 1 DT H6 H 7.407 . 1 7 1 1 DT H71 H 1.741 . 1 8 1 1 DT H72 H 1.741 . 1 9 1 1 DT H73 H 1.741 . 1 10 2 2 DA H1' H 6.213 . . 11 2 2 DA H2 H 8.000 . 1 12 2 2 DA H2' H 2.757 . . 13 2 2 DA H2'' H 2.747 . 2 14 2 2 DA H3' H 4.972 . . 15 2 2 DA H4' H 4.301 . . 16 2 2 DA H5' H 3.985 . . 17 2 2 DA H5'' H 3.923 . 2 18 2 2 DA H8 H 8.253 . 1 19 3 3 DG H1' H 6.066 . . 20 3 3 DG H2' H 2.936 . . 21 3 3 DG H2'' H 2.740 . . 22 3 3 DG H3' H 4.963 . . 23 3 3 DG H4' H 4.418 . . 24 3 3 DG H5' H 4.150 . . 25 3 3 DG H8 H 8.065 . 1 26 4 4 DG H1' H 6.106 . . 27 4 4 DG H2' H 2.747 . . 28 4 4 DG H2'' H 2.606 . . 29 4 4 DG H3' H 4.919 . . 30 4 4 DG H4' H 4.376 . . 31 4 4 DG H8 H 7.749 . 1 32 5 5 DG H1' H 6.258 . . 33 5 5 DG H2' H 2.759 . . 34 5 5 DG H2'' H 2.448 . . 35 5 5 DG H3' H 4.924 . . 36 5 5 DG H4' H 4.348 . . 37 5 5 DG H5'' H 4.010 . 2 38 5 5 DG H8 H 7.847 . 1 39 6 6 DT H1' H 6.312 . . 40 6 6 DT H2' H 2.458 . . 41 6 6 DT H2'' H 2.478 . 2 42 6 6 DT H3' H 4.862 . . 43 6 6 DT H4' H 4.310 . . 44 6 6 DT H5' H 4.137 . . 45 6 6 DT H5'' H 4.027 . 2 46 6 6 DT H6 H 7.721 . 1 47 6 6 DT H71 H 1.919 . 1 48 6 6 DT H72 H 1.919 . 1 49 6 6 DT H73 H 1.919 . 1 50 7 7 DT H1' H 6.266 . . 51 7 7 DT H2' H 2.450 . . 52 7 7 DT H2'' H 2.249 . 2 53 7 7 DT H3' H 4.865 . . 54 7 7 DT H4' H 4.259 . . 55 7 7 DT H5'' H 4.058 . 2 56 7 7 DT H6 H 7.742 . 1 57 7 7 DT H71 H 1.970 . 1 58 7 7 DT H72 H 1.970 . 1 59 7 7 DT H73 H 1.970 . 1 60 8 8 DA H1' H 6.519 . . 61 8 8 DA H2 H 8.251 . 1 62 8 8 DA H2' H 2.936 . . 63 8 8 DA H2'' H 2.821 . 2 64 8 8 DA H3' H 5.082 . . 65 8 8 DA H4' H 4.463 . . 66 8 8 DA H5' H 4.177 . . 67 8 8 DA H5'' H 4.111 . 2 68 8 8 DA H8 H 8.514 . 1 69 9 9 DG H1' H 6.139 . . 70 9 9 DG H2' H 2.955 . . 71 9 9 DG H2'' H 2.640 . . 72 9 9 DG H3' H 5.002 . . 73 9 9 DG H4' H 4.407 . . 74 9 9 DG H5' H 4.114 . . 75 9 9 DG H5'' H 4.069 . 2 76 9 9 DG H8 H 8.125 . 1 77 10 10 DG H1' H 6.108 . . 78 10 10 DG H2' H 2.811 . . 79 10 10 DG H2'' H 2.635 . 2 80 10 10 DG H3' H 4.957 . . 81 10 10 DG H4' H 4.397 . . 82 10 10 DG H8 H 7.811 . 1 83 11 11 DG H1' H 6.258 . . 84 11 11 DG H2' H 2.803 . . 85 11 11 DG H2'' H 2.571 . 2 86 11 11 DG H3' H 4.949 . . 87 11 11 DG H4' H 4.348 . . 88 11 11 DG H5' H 4.159 . . 89 11 11 DG H5'' H 4.035 . 2 90 11 11 DG H8 H 7.874 . 1 91 12 12 DT H1' H 6.314 . . 92 12 12 DT H2' H 2.458 . . 93 12 12 DT H2'' H 2.478 . 2 94 12 12 DT H3' H 4.857 . . 95 12 12 DT H4' H 4.310 . . 96 12 12 DT H5' H 4.136 . . 97 12 12 DT H5'' H 4.027 . 2 98 12 12 DT H6 H 7.720 . 1 99 12 12 DT H71 H 1.919 . 1 100 12 12 DT H72 H 1.919 . 1 101 12 12 DT H73 H 1.919 . 1 102 13 13 DT H1' H 6.280 . . 103 13 13 DT H2' H 2.463 . . 104 13 13 DT H2'' H 2.269 . 2 105 13 13 DT H3' H 4.874 . . 106 13 13 DT H4' H 4.319 . . 107 13 13 DT H5' H 4.271 . . 108 13 13 DT H5'' H 4.068 . 2 109 13 13 DT H6 H 7.763 . 1 110 13 13 DT H71 H 1.971 . 1 111 13 13 DT H72 H 1.971 . 1 112 13 13 DT H73 H 1.971 . 1 113 14 14 DA H1' H 6.496 . . 114 14 14 DA H2 H 8.220 . 1 115 14 14 DA H2' H 2.894 . . 116 14 14 DA H2'' H 2.808 . 2 117 14 14 DA H3' H 5.070 . . 118 14 14 DA H4' H 4.458 . . 119 14 14 DA H5' H 4.169 . . 120 14 14 DA H5'' H 4.098 . 2 121 14 14 DA H8 H 8.489 . 1 122 15 15 DG H1' H 6.137 . . 123 15 15 DG H2' H 2.954 . . 124 15 15 DG H2'' H 2.641 . . 125 15 15 DG H3' H 5.000 . . 126 15 15 DG H4' H 4.401 . . 127 15 15 DG H5' H 4.087 . . 128 15 15 DG H8 H 8.105 . 1 129 16 16 DG H1' H 6.110 . . 130 16 16 DG H2' H 2.807 . . 131 16 16 DG H2'' H 2.635 . 2 132 16 16 DG H3' H 4.959 . . 133 16 16 DG H4' H 4.393 . . 134 16 16 DG H8 H 7.809 . 1 135 17 17 DG H1' H 6.258 . . 136 17 17 DG H2' H 2.803 . . 137 17 17 DG H2'' H 2.578 . 2 138 17 17 DG H3' H 4.950 . . 139 17 17 DG H4' H 4.348 . . 140 17 17 DG H5' H 4.159 . . 141 17 17 DG H5'' H 4.035 . 2 142 17 17 DG H8 H 7.873 . 1 143 18 18 DT H1' H 6.314 . . 144 18 18 DT H2' H 2.458 . . 145 18 18 DT H2'' H 2.478 . 2 146 18 18 DT H3' H 4.863 . . 147 18 18 DT H4' H 4.310 . . 148 18 18 DT H5' H 4.136 . . 149 18 18 DT H5'' H 4.026 . 2 150 18 18 DT H6 H 7.719 . 1 151 18 18 DT H71 H 1.919 . 1 152 18 18 DT H72 H 1.919 . 1 153 18 18 DT H73 H 1.919 . 1 154 19 19 DT H1' H 6.265 . . 155 19 19 DT H2' H 2.450 . . 156 19 19 DT H2'' H 2.249 . 2 157 19 19 DT H3' H 4.865 . . 158 19 19 DT H4' H 4.259 . . 159 19 19 DT H5'' H 4.059 . 2 160 19 19 DT H6 H 7.746 . 1 161 19 19 DT H71 H 1.968 . 1 162 19 19 DT H72 H 1.968 . 1 163 19 19 DT H73 H 1.968 . 1 164 20 20 DA H1' H 6.522 . . 165 20 20 DA H2 H 8.252 . 1 166 20 20 DA H2' H 2.936 . . 167 20 20 DA H2'' H 2.822 . 2 168 20 20 DA H3' H 5.081 . . 169 20 20 DA H4' H 4.464 . . 170 20 20 DA H5' H 4.144 . . 171 20 20 DA H8 H 8.514 . 1 172 21 21 DG H1' H 6.097 . . 173 21 21 DG H2' H 2.938 . . 174 21 21 DG H2'' H 2.600 . . 175 21 21 DG H3' H 4.983 . . 176 21 21 DG H4' H 4.408 . . 177 21 21 DG H5' H 4.106 . . 178 21 21 DG H8 H 8.080 . 1 179 22 22 DG H1' H 6.102 . . 180 22 22 DG H2' H 2.670 . . 181 22 22 DG H2'' H 2.556 . 2 182 22 22 DG H3' H 5.014 . . 183 22 22 DG H4' H 4.420 . . 184 22 22 DG H8 H 7.842 . 1 185 23 23 DG H1' H 6.300 . . 186 23 23 DG H2' H 2.859 . . 187 23 23 DG H2'' H 2.297 . 2 188 23 23 DG H4' H 4.320 . . 189 23 23 DG H8 H 7.846 . 1 stop_ save_