data_17914 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Integral membrane core domain of the mercury transporter MerF in lipid bilayer membranes ; _BMRB_accession_number 17914 _BMRB_flat_file_name bmr17914.str _Entry_type original _Submission_date 2011-09-03 _Accession_date 2011-09-03 _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 Das Bibhuti B. . 2 Nothnagel Henry J. . 3 Lu George J. . 4 Son 'Woo Sung' . . 5 Park 'Sang Ho' . . 6 Tian Ye B. . 7 Marassi Francesca M. . 8 Opella Stanley J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 110 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-14 update BMRB 'update entry citation' 2012-01-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure determination of a membrane protein in proteoliposomes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22217388 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Das Bibhuti B. . 2 Nothnagel Henry J. . 3 Lu George J. . 4 Son 'Woo Sung' . . 5 Tian Ye . . 6 Marassi Francesca M. . 7 Opella Stanley J. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 134 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2047 _Page_last 2056 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MerFt _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MerFt $MerFt ANI $ANI 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_MerFt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MerFt _Molecular_mass 6281.516 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; IGTTLVALSSFTPVLVILLG VVGLSALTGYLDYVLLPALA IFIGLTIYAIQRKRQADASS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 13 ILE 2 14 GLY 3 15 THR 4 16 THR 5 17 LEU 6 18 VAL 7 19 ALA 8 20 LEU 9 21 SER 10 22 SER 11 23 PHE 12 24 THR 13 25 PRO 14 26 VAL 15 27 LEU 16 28 VAL 17 29 ILE 18 30 LEU 19 31 LEU 20 32 GLY 21 33 VAL 22 34 VAL 23 35 GLY 24 36 LEU 25 37 SER 26 38 ALA 27 39 LEU 28 40 THR 29 41 GLY 30 42 TYR 31 43 LEU 32 44 ASP 33 45 TYR 34 46 VAL 35 47 LEU 36 48 LEU 37 49 PRO 38 50 ALA 39 51 LEU 40 52 ALA 41 53 ILE 42 54 PHE 43 55 ILE 44 56 GLY 45 57 LEU 46 58 THR 47 59 ILE 48 60 TYR 49 61 ALA 50 62 ILE 51 63 GLN 52 64 ARG 53 65 LYS 54 66 ARG 55 67 GLN 56 68 ALA 57 69 ASP 58 70 ALA 59 71 SER 60 72 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-09-14 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 19115 MerF 100.00 81 100.00 100.00 1.36e-30 PDB 1WAZ "Nmr Structure Determination Of The Bacterial Mercury Transporter, Merf, In Micelles" 75.00 46 100.00 100.00 1.73e-20 PDB 2H3O "Structure Of Merft, A Membrane Protein With Two Trans- Membrane Helices" 98.33 61 100.00 100.00 6.16e-30 PDB 2LJ2 "Integral Membrane Core Domain Of The Mercury Transporter Merf In Lipid Bilayer Membranes" 100.00 60 100.00 100.00 1.36e-30 PDB 2M67 "Full-length Mercury Transporter Protein Merf In Lipid Bilayer Membranes" 100.00 81 100.00 100.00 1.36e-30 PDB 2MOZ "Structure Of The Membrane Protein Merf, A Bacterial Mercury Transporter, Improved By The Inclusion Of Chemical Shift Anisotropy" 100.00 81 100.00 100.00 1.36e-30 stop_ save_ ############# # Ligands # ############# save_ANI _Saveframe_category ligand _Mol_type non-polymer _Name_common "ANI (4-(trifluoromethyl)aniline)" _BMRB_code . _PDB_code ANI _Molecular_mass 161.124 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Sep 7 17:13:12 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? F1 F1 F . 0 . ? F2 F2 F . 0 . ? F3 F3 F . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H5 H5 H . 0 . ? H6 H6 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 C1 ? ? SING N HN1 ? ? SING N HN2 ? ? DOUB C1 C2 ? ? SING C1 C6 ? ? SING C2 C3 ? ? SING C2 H2 ? ? DOUB C3 C4 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 C7 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING C7 F1 ? ? SING C7 F2 ? ? SING C7 F3 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $MerFt 'Morganella morganii' 582 Bacteria . Morganella morganii MerF stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $MerFt 'recombinant technology' . Escherichia coli C43 DE3 pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type liposome _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MerFt 3.6 mg '[U-100% 13C; U-100% 15N]' H2O 100.0 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ 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 'structure solution' 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 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_see_publication_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'see publication' _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 6.1 . pH pressure 1 . atm temperature 273 . 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 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na 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 'see publication' 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 MerFt _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 14 2 GLY C C 174.10 . 1 2 14 2 GLY CA C 44.79 . 1 3 14 2 GLY N N 108.80 . 1 4 15 3 THR C C 176.20 . 1 5 15 3 THR CA C 60.37 . 1 6 15 3 THR N N 110.50 . 1 7 16 4 THR CA C 62.40 . 1 8 16 4 THR N N 110.40 . 1 9 17 5 LEU C C 173.40 . 1 10 17 5 LEU CA C 55.36 . 1 11 17 5 LEU N N 120.60 . 1 12 18 6 VAL CA C 63.00 . 1 13 18 6 VAL N N 115.80 . 1 14 19 7 ALA C C 172.50 . 1 15 19 7 ALA CA C 52.91 . 1 16 19 7 ALA N N 124.10 . 1 17 21 9 SER C C 176.90 . 1 18 21 9 SER CA C 58.73 . 1 19 21 9 SER N N 113.00 . 1 20 22 10 SER C C 175.90 . 1 21 22 10 SER CA C 56.04 . 1 22 22 10 SER N N 114.70 . 1 23 23 11 PHE C C 174.00 . 1 24 23 11 PHE CA C 55.85 . 1 25 23 11 PHE N N 117.40 . 1 26 24 12 THR C C 175.80 . 1 27 24 12 THR CA C 64.65 . 1 28 24 12 THR N N 115.60 . 1 29 26 14 VAL C C 173.90 . 1 30 26 14 VAL CA C 63.19 . 1 31 26 14 VAL N N 113.30 . 1 32 27 15 LEU C C 174.40 . 1 33 27 15 LEU CA C 55.68 . 1 34 27 15 LEU N N 118.90 . 1 35 28 16 VAL C C 177.10 . 1 36 28 16 VAL CA C 64.90 . 1 37 28 16 VAL N N 114.20 . 1 38 29 17 ILE C C 173.90 . 1 39 29 17 ILE CA C 63.30 . 1 40 29 17 ILE N N 118.40 . 1 41 30 18 LEU C C 173.70 . 1 42 30 18 LEU CA C 56.75 . 1 43 30 18 LEU N N 118.80 . 1 44 31 19 LEU C C 173.50 . 1 45 31 19 LEU CA C 54.58 . 1 46 31 19 LEU N N 118.60 . 1 47 32 20 GLY C C 173.80 . 1 48 32 20 GLY CA C 45.26 . 1 49 32 20 GLY N N 108.10 . 1 50 33 21 VAL C C 175.40 . 1 51 33 21 VAL CA C 65.00 . 1 52 33 21 VAL N N 121.10 . 1 53 34 22 VAL C C 174.60 . 1 54 34 22 VAL CA C 65.33 . 1 55 34 22 VAL N N 121.90 . 1 56 35 23 GLY C C 173.80 . 1 57 35 23 GLY CA C 45.26 . 1 58 35 23 GLY N N 108.00 . 1 59 36 24 LEU C C 176.00 . 1 60 36 24 LEU CA C 56.00 . 1 61 36 24 LEU N N 120.30 . 1 62 37 25 SER C C 177.30 . 1 63 37 25 SER CA C 59.64 . 1 64 37 25 SER N N 117.30 . 1 65 38 26 ALA C C 173.00 . 1 66 38 26 ALA CA C 53.13 . 1 67 38 26 ALA N N 125.40 . 1 68 39 27 LEU C C 178.10 . 1 69 39 27 LEU CA C 55.30 . 1 70 39 27 LEU N N 117.40 . 1 71 40 28 THR C C 173.10 . 1 72 40 28 THR CA C 59.70 . 1 73 40 28 THR N N 103.80 . 1 74 41 29 GLY C C 172.60 . 1 75 41 29 GLY CA C 45.46 . 1 76 41 29 GLY N N 109.80 . 1 77 42 30 TYR C C 172.80 . 1 78 42 30 TYR CA C 56.60 . 1 79 42 30 TYR N N 118.70 . 1 80 43 31 LEU C C 173.60 . 1 81 43 31 LEU CA C 55.75 . 1 82 43 31 LEU N N 120.90 . 1 83 44 32 ASP C C 181.40 . 1 84 44 32 ASP CA C 54.40 . 1 85 44 32 ASP N N 116.40 . 1 86 45 33 TYR C C 174.10 . 1 87 45 33 TYR CA C 55.80 . 1 88 45 33 TYR N N 116.90 . 1 89 46 34 VAL C C 175.80 . 1 90 46 34 VAL CA C 60.39 . 1 91 46 34 VAL N N 114.70 . 1 92 47 35 LEU C C 175.80 . 1 93 47 35 LEU CA C 56.35 . 1 94 47 35 LEU N N 120.20 . 1 95 48 36 LEU C C 176.70 . 1 96 48 36 LEU CA C 57.16 . 1 97 48 36 LEU N N 116.30 . 1 98 50 38 ALA C C 181.30 . 1 99 50 38 ALA CA C 54.67 . 1 100 50 38 ALA N N 116.40 . 1 101 51 39 LEU C C 175.50 . 1 102 51 39 LEU CA C 55.87 . 1 103 51 39 LEU N N 117.30 . 1 104 52 40 ALA C C 174.30 . 1 105 52 40 ALA CA C 53.86 . 1 106 52 40 ALA N N 120.30 . 1 107 53 41 ILE C C 175.00 . 1 108 53 41 ILE CA C 64.65 . 1 109 53 41 ILE N N 117.50 . 1 110 54 42 PHE C C 178.70 . 1 111 54 42 PHE CA C 59.80 . 1 112 54 42 PHE N N 119.10 . 1 113 55 43 ILE C C 173.30 . 1 114 55 43 ILE CA C 63.46 . 1 115 55 43 ILE N N 120.90 . 1 116 56 44 GLY C C 172.70 . 1 117 56 44 GLY CA C 45.90 . 1 118 56 44 GLY N N 109.20 . 1 119 57 45 LEU C C 176.00 . 1 120 57 45 LEU CA C 56.22 . 1 121 57 45 LEU N N 120.10 . 1 122 58 46 THR C C 175.00 . 1 123 58 46 THR CA C 64.61 . 1 124 58 46 THR N N 116.70 . 1 125 59 47 ILE C C 175.30 . 1 126 59 47 ILE CA C 65.20 . 1 127 59 47 ILE N N 120.50 . 1 128 60 48 TYR C C 175.20 . 1 129 60 48 TYR CA C 59.30 . 1 130 60 48 TYR N N 120.10 . 1 131 61 49 ALA C C 177.50 . 1 132 61 49 ALA CA C 53.22 . 1 133 61 49 ALA N N 122.50 . 1 134 62 50 ILE C C 173.50 . 1 135 62 50 ILE CA C 64.11 . 1 136 62 50 ILE N N 118.50 . 1 137 63 51 GLN C C 176.10 . 1 138 63 51 GLN CA C 56.50 . 1 139 63 51 GLN N N 119.70 . 1 140 64 52 ARG C C 176.20 . 1 141 64 52 ARG CA C 56.84 . 1 142 64 52 ARG N N 118.90 . 1 143 65 53 LYS C C 176.10 . 1 144 65 53 LYS CA C 56.10 . 1 145 65 53 LYS N N 120.20 . 1 146 66 54 ARG C C 173.60 . 1 147 66 54 ARG CA C 57.50 . 1 148 66 54 ARG N N 118.50 . 1 149 67 55 GLN C C 177.50 . 1 150 67 55 GLN CA C 55.60 . 1 151 67 55 GLN N N 117.90 . 1 152 68 56 ALA C C 51.63 . 1 153 68 56 ALA CA C 123.90 . 1 154 69 57 ASP C C 53.96 . 1 155 69 57 ASP CA C 118.90 . 1 156 69 57 ASP N N 105.00 . 1 157 70 58 ALA C C 175.60 . 1 158 70 58 ALA CA C 50.60 . 1 159 70 58 ALA N N 125.50 . 1 160 71 59 SER C C 175.90 . 1 161 71 59 SER CA C 56.17 . 1 162 71 59 SER N N 113.80 . 1 163 72 60 SER C C 176.30 . 1 164 72 60 SER CA C 50.34 . 1 165 72 60 SER N N 127.90 . 1 stop_ save_