data_11000 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; C-Terminal Domain of Epsilon Subunit of F1F0-ATP Synthase from The Thermophilic Bacillus PS3 WITH ATP ; _BMRB_accession_number 11000 _BMRB_flat_file_name bmr11000.str _Entry_type original _Submission_date 2007-04-19 _Accession_date 2007-04-24 _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 Yagi Hiromasa . . 2 Akutsu Hideo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 44 "13C chemical shifts" 90 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-20 original author . stop_ _Original_release_date 2008-02-20 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structures of the thermophilic F1-ATPase epsilon subunit suggesting ATP-regulated arm motion of its C-terminal domain in F1. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17581881 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yagi Hiromasa . . 2 Kajiwara Nobumoto . . 3 Tanaka Hideaki . . 4 Tsukihara Tomitake . . 5 Kato-Yamada Yasuyuki . . 6 Yoshida Masasuke . . 7 Akutsu Hideo . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 104 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11233 _Page_last 11238 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ATP Synthase Epsilon Chain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ATP Synthase Epsilon Subunit' $ATP_Synthase_Epsilon_Chain 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_ATP_Synthase_Epsilon_Chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ATP_Synthase_Epsilon_Chain _Molecular_mass 5382.318 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; IDVLRAKAAKERAERRLQSQ QDDIDFKRAELALKRAMNRL SVAEMK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 88 ILE 2 89 ASP 3 90 VAL 4 91 LEU 5 92 ARG 6 93 ALA 7 94 LYS 8 95 ALA 9 96 ALA 10 97 LYS 11 98 GLU 12 99 ARG 13 100 ALA 14 101 GLU 15 102 ARG 16 103 ARG 17 104 LEU 18 105 GLN 19 106 SER 20 107 GLN 21 108 GLN 22 109 ASP 23 110 ASP 24 111 ILE 25 112 ASP 26 113 PHE 27 114 LYS 28 115 ARG 29 116 ALA 30 117 GLU 31 118 LEU 32 119 ALA 33 120 LEU 34 121 LYS 35 122 ARG 36 123 ALA 37 124 MET 38 125 ASN 39 126 ARG 40 127 LEU 41 128 SER 42 129 VAL 43 130 ALA 44 131 GLU 45 132 MET 46 133 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 PDB 2E5T "C-Terminal Domain Of Epsilon Subunit Of F1f0-Atp Synthase From The Thermophilic Bacillus Ps3 In The Presence Of Atp Condition" 100.00 46 100.00 100.00 1.02e-20 PDB 2E5U "C-Terminal Domain Of Epsilon Subunit Of F1f0-Atp Synthase From The Thermophilic Bacillus Ps3" 86.96 40 100.00 100.00 2.08e-16 PDB 2E5Y "Epsilon Subunit And Atp Complex Of F1f0-Atp Synthase From The Thermophilic Bacillus Ps3" 100.00 133 100.00 100.00 6.67e-21 DBJ BAA96810 "FoF1-ATP synthase epsilon subunit [Bacillus sp. PS3]" 100.00 133 100.00 100.00 6.67e-21 DBJ BAD77642 "F0F1-type ATP synthaseepsilon chain [Geobacillus kaustophilus HTA426]" 100.00 133 100.00 100.00 6.67e-21 DBJ BAS29592 "ATP synthase subunit-epsilon [Bacillus sp. PS3]" 100.00 133 100.00 100.00 6.67e-21 DBJ GAD12924 "ATP synthase F0F1 subunit epsilon [Geobacillus kaustophilus GBlys]" 100.00 133 100.00 100.00 6.67e-21 DBJ GAJ57182 "F0F1 ATP synthase subunit epsilon [Geobacillus thermoleovorans B23]" 100.00 133 100.00 100.00 6.26e-21 GB ACX79962 "ATP synthase F1, epsilon subunit [Geobacillus sp. Y412MC61]" 100.00 133 100.00 100.00 6.67e-21 GB ADI28255 "ATP synthase F1, epsilon subunit [Geobacillus sp. C56-T3]" 100.00 133 100.00 100.00 6.67e-21 GB ADU95790 "ATP synthase F1, epsilon subunit [Geobacillus sp. Y412MC52]" 100.00 133 100.00 100.00 6.67e-21 GB AEV21070 "ATP synthase epsilon chain [Geobacillus thermoleovorans CCB_US3_UF5]" 100.00 133 100.00 100.00 6.67e-21 GB AGE23942 "ATP synthase component F1 subunit epsilon [Geobacillus sp. GHH01]" 100.00 133 100.00 100.00 6.26e-21 REF WP_011232824 "MULTISPECIES: ATP synthase epsilon chain [Geobacillus]" 100.00 133 100.00 100.00 6.67e-21 REF WP_015376059 "MULTISPECIES: ATP synthase component F1 subunit epsilon [Geobacillus]" 100.00 133 100.00 100.00 6.26e-21 REF WP_033010830 "ATP synthase F0F1 subunit epsilon [Geobacillus stearothermophilus]" 100.00 133 100.00 100.00 6.67e-21 REF WP_044732826 "ATP synthase F0F1 subunit epsilon [Geobacillus kaustophilus]" 100.00 133 100.00 100.00 7.42e-21 REF WP_053414172 "ATP synthase F0F1 subunit epsilon [Geobacillus stearothermophilus]" 100.00 133 100.00 100.00 7.11e-21 SP Q5KUJ4 "RecName: Full=ATP synthase epsilon chain; AltName: Full=ATP synthase F1 sector epsilon subunit; AltName: Full=F-ATPase epsilon " 100.00 133 100.00 100.00 6.67e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ATP_Synthase_Epsilon_Chain 'thermophilic bacterium PS-3' 2334 Bacteria . Bacillus PS3 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $ATP_Synthase_Epsilon_Chain 'recombinant technology' 'E. coli' Escherichia coli . plasmid PET32A 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 _Isotopic_labeling $ATP_Synthase_Epsilon_Chain 0.5 mM '[U-13C; U-15N]' 'K phosphate buffer' 50 mM 'natural abundance' H20 90 % 'natural abundance' D20 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ATP_Synthase_Epsilon_Chain 0.5 mM [U-15N] 'Phosphate Buffer K' 50 mM 'natural abundance' H20 90 % 'natural abundance' D20 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HACACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACACB' _Sample_label $sample_1 save_ save_3D_HA(CO)CACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CO)CACB' _Sample_label $sample_1 save_ save_3D_HAHBCONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HAHBCONH' _Sample_label $sample_1 save_ save_3D_HCCONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCONH' _Sample_label $sample_1 save_ save_3D_15N_edited_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N edited NOESY' _Sample_label $sample_2 save_ save_3D_13C_edited_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C edited NOESY' _Sample_label $sample_2 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 6.8 . pH pressure 1 . atm temperature 303 . 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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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 '3D HACACB' '3D HA(CO)CACB' '3D HAHBCONH' '3D HCCONH' '3D 15N-edited NOESY' '3D 13C-edited NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ATP Synthase Epsilon Subunit' _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 88 1 ILE H H 7.15 0.01 1 2 88 1 ILE CA C 60.71 0.2 1 3 88 1 ILE CB C 36.00 0.2 1 4 88 1 ILE N N 120.87 0.2 1 5 89 2 ASP H H 11.13 0.01 1 6 89 2 ASP CA C 50.02 0.2 1 7 89 2 ASP CB C 38.22 0.2 1 8 89 2 ASP N N 131.34 0.2 1 9 90 3 VAL H H 8.85 0.01 1 10 90 3 VAL CA C 63.92 0.2 1 11 90 3 VAL CB C 29.32 0.2 1 12 90 3 VAL N N 128.97 0.2 1 13 91 4 LEU H H 8.19 0.01 1 14 91 4 LEU CA C 55.58 0.2 1 15 91 4 LEU CB C 37.84 0.2 1 16 91 4 LEU N N 121.73 0.2 1 17 92 5 ARG H H 7.99 0.01 1 18 92 5 ARG CA C 56.13 0.2 1 19 92 5 ARG CB C 28.14 0.2 1 20 92 5 ARG N N 122.25 0.2 1 21 93 6 ALA H H 8.08 0.01 1 22 93 6 ALA CA C 52.50 0.2 1 23 93 6 ALA CB C 13.41 0.2 1 24 93 6 ALA N N 122.06 0.2 1 25 94 7 LYS H H 8.85 0.01 1 26 94 7 LYS CA C 57.89 0.2 1 27 94 7 LYS CB C 29.91 0.2 1 28 94 7 LYS N N 119.56 0.2 1 29 95 8 ALA H H 8.09 0.01 1 30 95 8 ALA CA C 52.60 0.2 1 31 95 8 ALA CB C 14.49 0.2 1 32 95 8 ALA N N 122.06 0.2 1 33 96 9 ALA CA C 52.68 0.2 1 34 96 9 ALA CB C 14.61 0.2 1 35 97 10 LYS H H 8.43 0.01 1 36 97 10 LYS CA C 56.59 0.2 1 37 97 10 LYS CB C 30.44 0.2 1 38 97 10 LYS N N 120.57 0.2 1 39 98 11 GLU H H 8.12 0.01 1 40 98 11 GLU CA C 56.88 0.2 1 41 98 11 GLU CB C 26.80 0.2 1 42 98 11 GLU N N 118.07 0.2 1 43 99 12 ARG H H 8.35 0.01 1 44 99 12 ARG CA C 57.72 0.2 1 45 99 12 ARG CB C 28.93 0.2 1 46 99 12 ARG N N 117.66 0.2 1 47 100 13 ALA H H 8.61 0.01 1 48 100 13 ALA CA C 52.49 0.2 1 49 100 13 ALA CB C 14.80 0.2 1 50 100 13 ALA N N 116.47 0.2 1 51 101 14 GLU H H 8.80 0.01 1 52 101 14 GLU CA C 57.29 0.2 1 53 101 14 GLU CB C 27.24 0.2 1 54 101 14 GLU N N 116.78 0.2 1 55 102 15 ARG H H 7.90 0.01 1 56 102 15 ARG CA C 56.61 0.2 1 57 102 15 ARG CB C 27.25 0.2 1 58 102 15 ARG N N 117.42 0.2 1 59 103 16 ARG H H 7.70 0.01 1 60 103 16 ARG CA C 57.74 0.2 1 61 103 16 ARG CB C 27.11 0.2 1 62 103 16 ARG N N 119.47 0.2 1 63 104 17 LEU H H 8.44 0.01 1 64 104 17 LEU CA C 55.16 0.2 1 65 104 17 LEU CB C 39.14 0.2 1 66 104 17 LEU N N 117.67 0.2 1 67 105 18 GLN H H 7.54 0.01 1 68 105 18 GLN CA C 53.08 0.2 1 69 105 18 GLN CB C 26.56 0.2 1 70 105 18 GLN N N 115.43 0.2 1 71 106 19 SER H H 7.66 0.01 1 72 106 19 SER CA C 56.46 0.2 1 73 106 19 SER CB C 61.55 0.2 1 74 106 19 SER N N 115.30 0.2 1 75 107 20 GLN H H 8.54 0.01 1 76 107 20 GLN CA C 53.31 0.2 1 77 107 20 GLN CB C 25.89 0.2 1 78 107 20 GLN N N 120.05 0.2 1 79 108 21 GLN H H 8.32 0.01 1 80 108 21 GLN CA C 53.70 0.2 1 81 108 21 GLN CB C 26.58 0.2 1 82 108 21 GLN N N 120.53 0.2 1 83 109 22 ASP H H 8.32 0.01 1 84 109 22 ASP CA C 52.33 0.2 1 85 109 22 ASP CB C 38.66 0.2 1 86 109 22 ASP N N 121.14 0.2 1 87 110 23 ASP H H 8.19 0.01 1 88 110 23 ASP CA C 52.44 0.2 1 89 110 23 ASP CB C 38.51 0.2 1 90 110 23 ASP N N 120.58 0.2 1 91 111 24 ILE H H 8.01 0.01 1 92 111 24 ILE CA C 59.12 0.2 1 93 111 24 ILE CB C 36.08 0.2 1 94 111 24 ILE N N 120.36 0.2 1 95 112 25 ASP H H 8.31 0.01 1 96 112 25 ASP CA C 52.66 0.2 1 97 112 25 ASP CB C 38.32 0.2 1 98 112 25 ASP N N 122.20 0.2 1 99 113 26 PHE H H 8.08 0.01 1 100 113 26 PHE CA C 55.73 0.2 1 101 113 26 PHE CB C 36.63 0.2 1 102 113 26 PHE N N 120.80 0.2 1 103 115 28 ARG H H 7.81 0.01 1 104 115 28 ARG CA C 56.43 0.2 1 105 115 28 ARG CB C 28.64 0.2 1 106 115 28 ARG N N 120.45 0.2 1 107 116 29 ALA H H 7.82 0.01 1 108 116 29 ALA CA C 52.18 0.2 1 109 116 29 ALA CB C 13.31 0.2 1 110 116 29 ALA N N 122.16 0.2 1 111 117 30 GLU H H 8.70 0.01 1 112 117 30 GLU CA C 57.49 0.2 1 113 117 30 GLU CB C 27.24 0.2 1 114 117 30 GLU N N 119.69 0.2 1 115 118 31 LEU H H 8.13 0.01 1 116 118 31 LEU CA C 55.32 0.2 1 117 118 31 LEU CB C 38.78 0.2 1 118 118 31 LEU N N 119.77 0.2 1 119 119 32 ALA H H 8.07 0.01 1 120 119 32 ALA CA C 53.22 0.2 1 121 119 32 ALA CB C 14.29 0.2 1 122 119 32 ALA N N 122.86 0.2 1 123 120 33 LEU H H 8.47 0.01 1 124 120 33 LEU CA C 55.35 0.2 1 125 120 33 LEU CB C 38.64 0.2 1 126 120 33 LEU N N 119.89 0.2 1 127 121 34 LYS H H 8.40 0.01 1 128 121 34 LYS CA C 57.51 0.2 1 129 121 34 LYS CB C 30.44 0.2 1 130 121 34 LYS N N 119.21 0.2 1 131 122 35 ARG H H 8.89 0.01 1 132 122 35 ARG CA C 57.73 0.2 1 133 122 35 ARG CB C 28.17 0.2 1 134 122 35 ARG N N 118.73 0.2 1 135 123 36 ALA H H 7.96 0.01 1 136 123 36 ALA CA C 52.51 0.2 1 137 123 36 ALA CB C 14.70 0.2 1 138 123 36 ALA N N 122.71 0.2 1 139 124 37 MET H H 9.04 0.01 1 140 124 37 MET CA C 55.77 0.2 1 141 124 37 MET CB C 29.31 0.2 1 142 124 37 MET N N 115.59 0.2 1 143 125 38 ASN H H 8.10 0.01 1 144 125 38 ASN CA C 53.90 0.2 1 145 125 38 ASN CB C 37.17 0.2 1 146 125 38 ASN N N 118.10 0.2 1 147 126 39 ARG H H 7.68 0.01 1 148 126 39 ARG CA C 58.46 0.2 1 149 126 39 ARG CB C 27.73 0.2 1 150 126 39 ARG N N 117.71 0.2 1 151 127 40 LEU H H 8.42 0.01 1 152 127 40 LEU CA C 55.22 0.2 1 153 127 40 LEU CB C 38.46 0.2 1 154 127 40 LEU N N 117.71 0.2 1 155 128 41 SER H H 7.90 0.01 1 156 128 41 SER CA C 58.57 0.2 1 157 128 41 SER CB C 60.22 0.2 1 158 128 41 SER N N 113.67 0.2 1 159 129 42 VAL H H 8.38 0.01 1 160 129 42 VAL CA C 63.45 0.2 1 161 129 42 VAL CB C 28.44 0.2 1 162 129 42 VAL N N 122.21 0.2 1 163 130 43 ALA H H 8.31 0.01 1 164 130 43 ALA CA C 52.26 0.2 1 165 130 43 ALA CB C 14.57 0.2 1 166 130 43 ALA N N 119.74 0.2 1 167 131 44 GLU H H 6.99 0.01 1 168 131 44 GLU CA C 53.93 0.2 1 169 131 44 GLU CB C 27.59 0.2 1 170 131 44 GLU N N 112.89 0.2 1 171 132 45 MET H H 7.64 0.01 1 172 132 45 MET CA C 52.83 0.2 1 173 132 45 MET CB C 27.99 0.2 1 174 132 45 MET N N 124.08 0.2 1 175 133 46 LYS H H 7.28 0.01 1 176 133 46 LYS CA C 55.21 0.2 1 177 133 46 LYS CB C 31.08 0.2 1 178 133 46 LYS N N 124.08 0.2 1 stop_ save_