data_19115 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Full-length mercury transporter protein MerF in lipid bilayer membranes ; _BMRB_accession_number 19115 _BMRB_flat_file_name bmr19115.str _Entry_type original _Submission_date 2013-03-27 _Accession_date 2013-03-27 _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 Lu George J. . 2 Tian Ye . . 3 Vora Nemil . . 4 Marassi Francesca M. . 5 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" 116 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-01 original author . stop_ _Original_release_date 2013-07-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Structure of the Mercury Transporter MerF in Phospholipid Bilayers: A Large Conformational Rearrangement Results from N-Terminal Truncation' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23763519 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lu George J. . 2 Tian Ye . . 3 Vora Nemil . . 4 Marassi Francesca M. . 5 Opella Stanley J. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 135 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9299 _Page_last 9302 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MerF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MerF $MerF 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_MerF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MerF _Molecular_mass 8670.492 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; MKDPKTLLRVSIIGTTLVAL SSFTPVLVILLGVVGLSALT GYLDYVLLPALAIFIGLTIY AIQRKRQADASSTPKFNGVK K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 LYS 3 3 ASP 4 4 PRO 5 5 LYS 6 6 THR 7 7 LEU 8 8 LEU 9 9 ARG 10 10 VAL 11 11 SER 12 12 ILE 13 13 ILE 14 14 GLY 15 15 THR 16 16 THR 17 17 LEU 18 18 VAL 19 19 ALA 20 20 LEU 21 21 SER 22 22 SER 23 23 PHE 24 24 THR 25 25 PRO 26 26 VAL 27 27 LEU 28 28 VAL 29 29 ILE 30 30 LEU 31 31 LEU 32 32 GLY 33 33 VAL 34 34 VAL 35 35 GLY 36 36 LEU 37 37 SER 38 38 ALA 39 39 LEU 40 40 THR 41 41 GLY 42 42 TYR 43 43 LEU 44 44 ASP 45 45 TYR 46 46 VAL 47 47 LEU 48 48 LEU 49 49 PRO 50 50 ALA 51 51 LEU 52 52 ALA 53 53 ILE 54 54 PHE 55 55 ILE 56 56 GLY 57 57 LEU 58 58 THR 59 59 ILE 60 60 TYR 61 61 ALA 62 62 ILE 63 63 GLN 64 64 ARG 65 65 LYS 66 66 ARG 67 67 GLN 68 68 ALA 69 69 ASP 70 70 ALA 71 71 SER 72 72 SER 73 73 THR 74 74 PRO 75 75 LYS 76 76 PHE 77 77 ASN 78 78 GLY 79 79 VAL 80 80 LYS 81 81 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 17914 MerFt 74.07 60 100.00 100.00 2.89e-30 PDB 1WAZ "Nmr Structure Determination Of The Bacterial Mercury Transporter, Merf, In Micelles" 55.56 46 100.00 100.00 4.29e-20 PDB 2H3O "Structure Of Merft, A Membrane Protein With Two Trans- Membrane Helices" 74.07 61 98.33 100.00 9.02e-30 PDB 2LJ2 "Integral Membrane Core Domain Of The Mercury Transporter Merf In Lipid Bilayer Membranes" 74.07 60 100.00 100.00 2.89e-30 PDB 2M67 "Full-length Mercury Transporter Protein Merf In Lipid Bilayer Membranes" 100.00 81 100.00 100.00 5.00e-47 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 5.00e-47 stop_ 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 $MerF Enterobacteria 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 $MerF 'recombinant technology' . Escherichia coli C41 DE3 pET31b+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type liposome _Details '20mM MES, pH 6.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MerF . mg 2.0 3.0 '[U-99% 13C; U-99% 15N]' 1,2-di-O-tetradecyl-sn-glycero-3-phosphocholine . mg 10.0 15.0 'natural abundance' MES 20 mM . . 'natural abundance' H2O 100 % . . 'natural abundance' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model DD2 _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DARR' _Sample_label $sample_1 save_ save_2D_NC_correlation_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NC correlation' _Sample_label $sample_1 save_ save_3D_HnNCa_SLF_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HnNCa SLF' _Sample_label $sample_1 save_ save_3D_HnNCo_SLF_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HnNCo SLF' _Sample_label $sample_1 save_ save_3D_HcCxCx_SLF_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HcCxCx SLF' _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 pH 6.0 . pH 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 Adamantane C 13 'methyl carbon' ppm 38.48 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 'ammonium sulfate' N 15 nitrogen ppm 26.8 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 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 DARR' '2D NC correlation' '3D HnNCa SLF' '3D HnNCo SLF' '3D HcCxCx SLF' 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 MerF _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 5 5 LYS C C 176.70 0.000 . 2 5 5 LYS CA C 58.78 0.000 . 3 5 5 LYS N N 120.90 0.000 . 4 6 6 THR C C 173.63 0.000 . 5 6 6 THR CA C 65.62 0.000 . 6 6 6 THR N N 121.66 0.000 . 7 7 7 LEU C C 176.32 0.000 . 8 7 7 LEU CA C 56.09 0.000 . 9 7 7 LEU N N 124.02 0.000 . 10 8 8 LEU C C 175.82 0.000 . 11 8 8 LEU CA C 56.18 0.000 . 12 8 8 LEU N N 122.08 0.000 . 13 9 9 ARG C C 176.26 0.000 . 14 9 9 ARG CA C 56.59 0.000 . 15 9 9 ARG N N 120.75 0.000 . 16 10 10 VAL C C 175.99 0.000 . 17 10 10 VAL CA C 64.09 0.000 . 18 10 10 VAL N N 119.30 0.000 . 19 11 11 SER C C 174.79 0.000 . 20 11 11 SER CA C 61.55 0.000 . 21 11 11 SER N N 120.48 0.000 . 22 12 12 ILE C C 176.98 0.000 . 23 12 12 ILE CA C 63.85 0.000 . 24 12 12 ILE N N 125.38 0.000 . 25 13 13 ILE C C 175.22 0.000 . 26 13 13 ILE CA C 63.91 0.000 . 27 13 13 ILE N N 122.45 0.000 . 28 15 15 THR C C 174.67 0.000 . 29 15 15 THR CA C 66.15 0.000 . 30 15 15 THR N N 120.57 0.000 . 31 16 16 THR C C 173.33 0.000 . 32 16 16 THR CA C 65.95 0.000 . 33 16 16 THR N N 120.30 0.000 . 34 17 17 LEU C C 175.94 0.000 . 35 17 17 LEU CA C 56.29 0.000 . 36 17 17 LEU N N 123.25 0.000 . 37 18 18 VAL C C 176.24 0.000 . 38 18 18 VAL CA C 64.84 0.000 . 39 18 18 VAL N N 120.68 0.000 . 40 19 19 ALA C C 177.01 0.000 . 41 19 19 ALA CA C 53.88 0.000 . 42 19 19 ALA N N 120.35 0.000 . 43 20 20 LEU C C 177.09 0.000 . 44 20 20 LEU CA C 55.89 0.000 . 45 20 20 LEU N N 119.22 0.000 . 46 21 21 SER C C 172.15 0.000 . 47 21 21 SER CA C 57.96 0.000 . 48 21 21 SER N N 116.93 0.000 . 49 22 22 SER C C 172.44 0.000 . 50 22 22 SER CA C 59.27 0.000 . 51 22 22 SER N N 121.91 0.000 . 52 23 23 PHE C C 175.11 0.000 . 53 23 23 PHE CA C 56.22 0.000 . 54 23 23 PHE N N 120.76 0.000 . 55 24 24 THR C C 174.14 0.000 . 56 24 24 THR CA C 63.38 0.000 . 57 24 24 THR N N 119.53 0.000 . 58 26 26 VAL C C 175.44 0.000 . 59 26 26 VAL CA C 65.46 0.000 . 60 26 26 VAL N N 120.73 0.000 . 61 27 27 LEU C C 177.36 0.000 . 62 27 27 LEU CA C 56.18 0.000 . 63 27 27 LEU N N 120.38 0.000 . 64 28 28 VAL C C 174.36 0.000 . 65 28 28 VAL CA C 66.37 0.000 . 66 28 28 VAL N N 120.42 0.000 . 67 29 29 ILE C C 176.32 0.000 . 68 29 29 ILE CA C 63.70 0.000 . 69 29 29 ILE N N 121.96 0.000 . 70 30 30 LEU C C 175.82 0.000 . 71 30 30 LEU CA C 56.79 0.000 . 72 30 30 LEU N N 122.40 0.000 . 73 31 31 LEU C C 177.53 0.000 . 74 31 31 LEU CA C 56.70 0.000 . 75 31 31 LEU N N 118.64 0.000 . 76 33 33 VAL C C 174.23 0.000 . 77 33 33 VAL CA C 65.95 0.000 . 78 33 33 VAL N N 123.00 0.000 . 79 34 34 VAL C C 176.16 0.000 . 80 34 34 VAL CA C 65.16 0.000 . 81 34 34 VAL N N 123.38 0.000 . 82 36 36 LEU C C 177.20 0.000 . 83 36 36 LEU CA C 55.89 0.000 . 84 36 36 LEU N N 121.01 0.000 . 85 37 37 SER C C 174.23 0.000 . 86 37 37 SER CA C 59.90 0.000 . 87 37 37 SER N N 119.22 0.000 . 88 38 38 ALA C C 178.02 0.000 . 89 38 38 ALA CA C 53.06 0.000 . 90 38 38 ALA N N 125.19 0.000 . 91 39 39 LEU C C 174.84 0.000 . 92 39 39 LEU CA C 55.15 0.000 . 93 39 39 LEU N N 118.06 0.000 . 94 40 40 THR C C 171.37 0.000 . 95 40 40 THR CA C 59.98 0.000 . 96 40 40 THR N N 104.52 0.000 . 97 42 42 TYR C C 172.92 0.000 . 98 42 42 TYR CA C 57.31 0.000 . 99 42 42 TYR N N 120.78 0.000 . 100 43 43 LEU C C 174.78 0.000 . 101 43 43 LEU CA C 56.50 0.000 . 102 43 43 LEU N N 123.03 0.000 . 103 44 44 ASP C C 174.78 0.000 . 104 44 44 ASP CA C 56.50 0.000 . 105 44 44 ASP N N 121.32 0.000 . 106 45 45 TYR C C 174.01 0.000 . 107 45 45 TYR CA C 59.78 0.000 . 108 45 45 TYR N N 120.64 0.000 . 109 46 46 VAL C C 173.03 0.000 . 110 46 46 VAL CA C 60.05 0.000 . 111 46 46 VAL N N 120.49 0.000 . 112 47 47 LEU C C 176.32 0.000 . 113 47 47 LEU CA C 56.70 0.000 . 114 47 47 LEU N N 120.99 0.000 . 115 48 48 LEU C C 174.67 0.000 . 116 48 48 LEU CA C 57.80 0.000 . 117 48 48 LEU N N 122.02 0.000 . 118 50 50 ALA C C 177.69 0.000 . 119 50 50 ALA CA C 54.68 0.000 . 120 50 50 ALA N N 119.13 0.000 . 121 51 51 LEU C C 176.65 0.000 . 122 51 51 LEU CA C 57.57 0.000 . 123 51 51 LEU N N 122.78 0.000 . 124 52 52 ALA C C 178.02 0.000 . 125 52 52 ALA CA C 53.73 0.000 . 126 52 52 ALA N N 123.87 0.000 . 127 53 53 ILE C C 176.10 0.000 . 128 53 53 ILE CA C 63.30 0.000 . 129 53 53 ILE N N 120.07 0.000 . 130 54 54 PHE C C 175.96 0.000 . 131 54 54 PHE CA C 60.21 0.000 . 132 54 54 PHE N N 117.59 0.000 . 133 55 55 ILE C C 176.87 0.000 . 134 55 55 ILE CA C 64.70 0.000 . 135 55 55 ILE N N 121.88 0.000 . 136 57 57 LEU C C 176.05 0.000 . 137 57 57 LEU CA C 56.25 0.000 . 138 57 57 LEU N N 121.97 0.000 . 139 58 58 THR C C 173.46 0.000 . 140 58 58 THR CA C 66.34 0.000 . 141 58 58 THR N N 121.37 0.000 . 142 59 59 ILE C C 175.99 0.000 . 143 59 59 ILE CA C 63.40 0.000 . 144 59 59 ILE N N 122.49 0.000 . 145 60 60 TYR C C 174.89 0.000 . 146 60 60 TYR CA C 60.00 0.000 . 147 60 60 TYR N N 120.95 0.000 . 148 61 61 ALA C C 178.13 0.000 . 149 61 61 ALA CA C 54.64 0.000 . 150 61 61 ALA N N 119.91 0.000 . 151 62 62 ILE C C 176.21 0.000 . 152 62 62 ILE CA C 64.20 0.000 . 153 62 62 ILE N N 122.48 0.000 . 154 63 63 GLN C C 176.98 0.000 . 155 63 63 GLN CA C 55.74 0.000 . 156 63 63 GLN N N 118.55 0.000 . 157 64 64 ARG C C 176.37 0.000 . 158 64 64 ARG CA C 56.66 0.000 . 159 64 64 ARG N N 120.75 0.000 . 160 65 65 LYS C C 176.76 0.000 . 161 65 65 LYS CA C 57.10 0.000 . 162 65 65 LYS N N 120.97 0.000 . 163 66 66 ARG C C 175.88 0.000 . 164 66 66 ARG CA C 56.30 0.000 . 165 66 66 ARG N N 121.03 0.000 . 166 67 67 GLN C C 174.56 0.000 . 167 67 67 GLN CA C 54.94 0.000 . 168 67 67 GLN N N 122.08 0.000 . 169 68 68 ALA C C 176.50 0.000 . 170 68 68 ALA CA C 51.18 0.000 . 171 68 68 ALA N N 125.73 0.000 . 172 69 69 ASP C C 174.90 0.000 . 173 69 69 ASP CA C 53.15 0.000 . 174 69 69 ASP N N 119.35 0.000 . stop_ save_