data_18771 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TatA oligomer ; _BMRB_accession_number 18771 _BMRB_flat_file_name bmr18771.str _Entry_type original _Submission_date 2012-10-08 _Accession_date 2012-10-08 _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 Rodriguez Fernanda M. . 2 Rouse Sarah L. . 3 Tait Claudia . . 4 Harmer Jeffrey . . 5 'de Riso' Antonio . . 6 Timmel Christiane R. . 7 Sansom Mark S. . 8 Berks Ben C. . 9 Schnell Jason R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 76 "13C chemical shifts" 31 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-21 update BMRB 'update entry citation' 2013-03-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18770 'TatA T22P' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural model for the protein-translocating element of the twin-arginine transport system.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23471988 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rodriguez Fernanda . . 2 Rouse Sarah L. . 3 Tait Claudia E. . 4 Harmer Jeffrey . . 5 'De Riso' Antonio . . 6 Timmel Christiane R. . 7 Sansom Mark S.P. . 8 Berks Ben C. . 9 Schnell Jason R. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 110 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E1092 _Page_last E1101 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TatA oligomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TatA oligomer, 1' $TatA 'TatA oligomer, 2' $TatA 'TatA oligomer, 3' $TatA 'TatA oligomer, 4' $TatA 'TatA oligomer, 5' $TatA 'TatA oligomer, 6' $TatA 'TatA oligomer, 7' $TatA 'TatA oligomer, 8' $TatA 'TatA oligomer, 9' $TatA 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_TatA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'TatA oligomer' _Molecular_mass 5181.249 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; XGGISIWQLLIIAVIVVLLF GTKKLGSIGSDLGASIKGFK KAMSDDEPKHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 FME 2 GLY 3 GLY 4 ILE 5 SER 6 ILE 7 TRP 8 GLN 9 LEU 10 LEU 11 ILE 12 ILE 13 ALA 14 VAL 15 ILE 16 VAL 17 VAL 18 LEU 19 LEU 20 PHE 21 GLY 22 THR 23 LYS 24 LYS 25 LEU 26 GLY 27 SER 28 ILE 29 GLY 30 SER 31 ASP 32 LEU 33 GLY 34 ALA 35 SER 36 ILE 37 LYS 38 GLY 39 PHE 40 LYS 41 LYS 42 ALA 43 MET 44 SER 45 ASP 46 ASP 47 GLU 48 PRO 49 LYS 50 HIS 51 HIS 52 HIS 53 HIS 54 HIS 55 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18770 TatA_T22P 87.27 49 97.92 97.92 5.80e-22 PDB 2LZR "Tata T22p" 98.18 55 98.15 98.15 8.89e-27 PDB 2LZS "Tata Oligomer" 98.18 55 100.00 100.00 1.01e-27 DBJ BAO66494 "TatA::RecN fusion protein [Escherichia coli str. K-12 substr. W3110]" 56.36 292 100.00 100.00 2.87e-09 GB AAA67633 "o261 [Escherichia coli str. K-12 substr. MG1655]" 72.73 261 97.50 97.50 1.80e-16 GB AHO22621 "preprotein translocase subunit TatA [Salmonella enterica subsp. enterica serovar Enteritidis str. EC20121180]" 61.82 54 97.06 100.00 1.03e-11 GB AKL14156 "hypothetical protein AB182_23990 [Kluyvera intermedia]" 78.18 84 100.00 100.00 8.63e-19 GB EIQ60782 "mttA/Hcf106 family protein [Shigella flexneri 1235-66]" 72.73 42 100.00 100.00 4.94e-16 REF WP_039077060 "hypothetical protein [Enterobacter sp. Bisph2]" 78.18 84 97.67 100.00 1.37e-18 REF WP_047372274 "hypothetical protein [Kluyvera intermedia]" 78.18 84 100.00 100.00 8.63e-19 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_FME _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-FORMYLMETHIONINE _BMRB_code FME _PDB_code FME _Standard_residue_derivative . _Molecular_mass 177.221 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CN CN C . 0 . ? O1 O1 O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? SD SD S . 0 . ? CE CE C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HCN HCN H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CN ? ? SING N CA ? ? SING N H ? ? DOUB CN O1 ? ? SING CN HCN ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG SD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING SD CE ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TatA 'E. coli' 562 Bacteria . Escherichia coli 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 $TatA 'recombinant technology' . Escherichia coli . 'pET24 TatAd40' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TatA 0.5 mM [U-15N] DPC 30 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_N_methyl _Saveframe_category sample _Sample_type solution _Details '*13C/1H-labelled at Ile-delta, Leu-delta, and Val-gamma.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TatA 0.5 mM '[U-13C; U-15N; U-2H]*' DPC 30 mM [U-2H] H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_NC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TatA 0.5 mM '[U-13C; U-15N]' DPC 30 mM [U-2H] H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Homebuilt _Model Omega _Field_strength 950 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Homebuilt _Model Omega _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Homebuilt _Model Omega _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HMQC' _Sample_label $N save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $NC save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $N_methyl save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $N_methyl 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' 0.05 . M pH 7.0 . pH pressure 1 . atm temperature 303 . 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' 0.05 . M pH 7.0 . pH pressure 1 . atm temperature 310 . 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 internal direct . . . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HMQC' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $N $NC $N_methyl stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'TatA oligomer, 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 FME CE C 18.00 0.30 1 2 1 1 FME HCN H 8.71 0.02 1 3 1 1 FME HE1 H 2.05 0.02 1 4 1 1 FME N N 128.61 0.30 1 5 2 2 GLY H H 8.79 0.02 1 6 2 2 GLY N N 109.92 0.30 1 7 3 3 GLY H H 8.45 0.02 1 8 3 3 GLY N N 108.47 0.30 1 9 4 4 ILE H H 7.70 0.02 1 10 4 4 ILE HD1 H 0.82 0.02 1 11 4 4 ILE CD1 C 14.15 0.30 1 12 4 4 ILE N N 120.97 0.30 1 13 6 6 ILE H H 9.19 0.02 1 14 6 6 ILE HD1 H 0.81 0.02 1 15 6 6 ILE CD1 C 13.83 0.30 1 16 6 6 ILE N N 123.69 0.30 1 17 7 7 TRP H H 7.61 0.02 1 18 7 7 TRP N N 119.99 0.30 1 19 8 8 GLN H H 7.33 0.02 1 20 8 8 GLN N N 118.15 0.30 1 21 9 9 LEU H H 7.75 0.02 1 22 9 9 LEU HD1 H 0.88 0.02 1 23 9 9 LEU HD2 H 0.85 0.02 1 24 9 9 LEU CD1 C 25.95 0.30 1 25 9 9 LEU CD2 C 25.01 0.30 1 26 9 9 LEU N N 119.24 0.30 1 27 10 10 LEU H H 8.32 0.02 1 28 10 10 LEU HD1 H 0.85 0.02 1 29 10 10 LEU HD2 H 0.87 0.02 1 30 10 10 LEU CD1 C 25.96 0.30 1 31 10 10 LEU CD2 C 24.85 0.30 1 32 10 10 LEU N N 118.94 0.30 1 33 11 11 ILE H H 7.83 0.02 1 34 11 11 ILE HD1 H 0.90 0.02 1 35 11 11 ILE CD1 C 13.81 0.30 1 36 11 11 ILE N N 118.39 0.30 1 37 12 12 ILE H H 7.98 0.02 1 38 12 12 ILE HD1 H 0.82 0.02 1 39 12 12 ILE CD1 C 13.94 0.30 1 40 12 12 ILE N N 119.70 0.30 1 41 13 13 ALA H H 8.54 0.02 1 42 13 13 ALA HB H 1.48 0.02 1 43 13 13 ALA CB C 18.84 0.30 1 44 13 13 ALA N N 121.71 0.30 1 45 14 14 VAL H H 8.24 0.02 1 46 14 14 VAL HG1 H 0.93 0.02 1 47 14 14 VAL HG2 H 1.10 0.02 1 48 14 14 VAL CG1 C 22.49 0.30 1 49 14 14 VAL CG2 C 24.30 0.30 1 50 14 14 VAL N N 116.96 0.30 1 51 15 15 ILE H H 8.13 0.02 1 52 15 15 ILE HD1 H 0.81 0.02 1 53 15 15 ILE CD1 C 14.10 0.30 1 54 15 15 ILE N N 120.12 0.30 1 55 16 16 VAL H H 8.61 0.02 1 56 16 16 VAL HG1 H 1.02 0.02 1 57 16 16 VAL HG2 H 1.12 0.02 1 58 16 16 VAL CG1 C 22.94 0.30 1 59 16 16 VAL CG2 C 24.33 0.30 1 60 16 16 VAL N N 119.04 0.30 1 61 17 17 VAL H H 8.41 0.02 1 62 17 17 VAL HG1 H 0.96 0.02 1 63 17 17 VAL HG2 H 1.07 0.02 1 64 17 17 VAL CG1 C 22.93 0.30 1 65 17 17 VAL CG2 C 24.48 0.30 1 66 17 17 VAL N N 120.54 0.30 1 67 18 18 LEU H H 8.43 0.02 1 68 18 18 LEU HD1 H 0.84 0.02 1 69 18 18 LEU HD2 H 0.87 0.02 1 70 18 18 LEU CD1 C 26.83 0.30 1 71 18 18 LEU CD2 C 24.30 0.30 1 72 18 18 LEU N N 120.40 0.30 1 73 19 19 LEU H H 8.16 0.02 1 74 19 19 LEU HD1 H 0.74 0.02 1 75 19 19 LEU HD2 H 0.69 0.02 1 76 19 19 LEU CD1 C 26.46 0.30 1 77 19 19 LEU CD2 C 24.31 0.30 1 78 19 19 LEU N N 116.64 0.30 1 79 20 20 PHE H H 8.41 0.02 1 80 20 20 PHE N N 114.86 0.30 1 81 21 21 GLY H H 8.49 0.02 1 82 21 21 GLY N N 110.12 0.30 1 83 22 22 THR HG2 H 1.30 0.02 1 84 22 22 THR CG2 C 23.60 0.30 1 85 24 24 LYS H H 8.17 0.02 1 86 24 24 LYS N N 120.64 0.30 1 87 25 25 LEU H H 7.91 0.02 1 88 25 25 LEU HD1 H 0.92 0.02 1 89 25 25 LEU HD2 H 0.82 0.02 1 90 25 25 LEU CD1 C 26.31 0.30 1 91 25 25 LEU CD2 C 24.48 0.30 1 92 25 25 LEU N N 119.12 0.30 1 93 26 26 GLY H H 8.32 0.02 1 94 26 26 GLY N N 105.97 0.30 1 95 27 27 SER H H 8.03 0.02 1 96 27 27 SER N N 117.28 0.30 1 97 28 28 ILE H H 7.91 0.02 1 98 28 28 ILE HD1 H 0.81 0.02 1 99 28 28 ILE CD1 C 14.55 0.30 1 100 28 28 ILE N N 121.99 0.30 1 101 29 29 GLY H H 8.43 0.02 1 102 29 29 GLY N N 108.83 0.30 1 103 30 30 SER H H 8.11 0.02 1 104 30 30 SER N N 116.61 0.30 1 105 31 31 ASP H H 8.27 0.02 1 106 31 31 ASP N N 123.05 0.30 1 107 32 32 LEU H H 8.46 0.02 1 108 32 32 LEU HD1 H 0.94 0.02 1 109 32 32 LEU HD2 H 0.91 0.02 1 110 32 32 LEU CD1 C 25.89 0.30 1 111 32 32 LEU CD2 C 25.11 0.30 1 112 32 32 LEU N N 123.22 0.30 1 113 33 33 GLY H H 8.59 0.02 1 114 33 33 GLY N N 107.64 0.30 1 115 34 34 ALA H H 8.11 0.02 1 116 34 34 ALA HB H 1.50 0.02 1 117 34 34 ALA CB C 19.44 0.30 1 118 34 34 ALA N N 124.17 0.30 1 119 35 35 SER H H 8.09 0.02 1 120 35 35 SER N N 116.22 0.30 1 121 36 36 ILE H H 8.30 0.02 1 122 36 36 ILE HD1 H 0.87 0.02 1 123 36 36 ILE CD1 C 14.10 0.30 1 124 36 36 ILE N N 122.54 0.30 1 125 37 37 LYS H H 8.15 0.02 1 126 37 37 LYS N N 121.31 0.30 1 127 38 38 GLY H H 8.24 0.02 1 128 38 38 GLY N N 107.95 0.30 1 129 39 39 PHE H H 8.17 0.02 1 130 39 39 PHE N N 123.24 0.30 1 131 40 40 LYS H H 8.28 0.02 1 132 40 40 LYS N N 120.05 0.30 1 133 41 41 LYS H H 8.09 0.02 1 134 41 41 LYS N N 121.35 0.30 1 135 42 42 ALA H H 7.98 0.02 1 136 42 42 ALA HB H 1.48 0.02 1 137 42 42 ALA CB C 19.61 0.30 1 138 42 42 ALA N N 123.27 0.30 1 139 43 43 MET H H 7.84 0.02 1 140 43 43 MET HE H 2.02 0.02 1 141 43 43 MET CE C 18.11 0.30 1 142 43 43 MET N N 116.49 0.30 1 143 44 44 SER H H 7.89 0.02 1 144 44 44 SER N N 115.85 0.30 1 145 45 45 ASP H H 8.37 0.02 1 146 45 45 ASP N N 123.68 0.30 1 147 46 46 ASP H H 8.32 0.02 1 148 46 46 ASP N N 121.84 0.30 1 149 47 47 GLU H H 8.22 0.02 1 150 47 47 GLU N N 123.52 0.30 1 151 49 49 LYS H H 8.37 0.02 1 152 49 49 LYS N N 121.92 0.30 1 stop_ save_