data_19216 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural and Functional Analysis of Transmembrane Segment IV of the Salt Tolerance Protein Sod2 ; _BMRB_accession_number 19216 _BMRB_flat_file_name bmr19216.str _Entry_type original _Submission_date 2013-05-02 _Accession_date 2013-05-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR solution model of transmembrane segment IV Sod2 in organic solvent' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ullah Asad . . 2 Kemp Grant . . 3 Lee Brian . . 4 Alves Claudia . . 5 Young Howard . . 6 Sykes Brian D. . 7 Fliegel Larry . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 143 "15N chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-11 update BMRB 'update entry citation' 2013-06-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and Functional Analysis of Transmembrane Segment IV of the Salt Tolerance Protein Sod2.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23836910 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ullah Asad . . 2 Kemp Grant . . 3 Lee Brian . . 4 Alves Claudia . . 5 Young Howard . . 6 Sykes Brian D. . 7 Fliegel Larry . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 34 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 24609 _Page_last 24624 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'sod2 TM IV' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label sod2_TM_IV $sod2_TM_IV 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_sod2_TM_IV _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sod2_TM_IV _Molecular_mass 3073.673 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 38 _Mol_residue_sequence ; GSKKKLFPQINFLGSLLIAG CITSTDPVLSALIVGKKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 120 GLY 2 121 SER 3 122 LYS 4 123 LYS 5 124 LYS 6 125 LEU 7 126 PHE 8 127 PRO 9 128 GLN 10 129 ILE 11 130 ASN 12 131 PHE 13 132 LEU 14 133 GLY 15 134 SER 16 135 LEU 17 136 LEU 18 137 ILE 19 138 ALA 20 139 GLY 21 140 CYS 22 141 ILE 23 142 THR 24 143 SER 25 144 THR 26 145 ASP 27 146 PRO 28 147 VAL 29 148 LEU 30 149 SER 31 150 ALA 32 151 LEU 33 152 ILE 34 153 VAL 35 154 GLY 36 155 LYS 37 156 LYS 38 157 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-01-20 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 2M7X "Structural And Functional Analysis Of Transmembrane Segment Iv Of The Salt Tolerance Protein Sod2" 78.95 30 100.00 100.00 5.43e-11 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $sod2_TM_IV 'Fission yeast' 4896 Eukaryota Fungi Schizosaccharomyces pombe 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 _Details $sod2_TM_IV 'recombinant technology' . Escherichia coli XL1-Blue pMal-c2x 'Maltose Binding Protein fusion' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Sample in deuterated chloroform/isopropanol' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $sod2_TM_IV . mM 0.2 0.7 '[U-99% 15N]' CDCl3 50 v/v . . 'natural abundance' 2-propanol 50 v/v . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_ save_NMRViewJ _Saveframe_category software _Name NMRViewJ _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; pH high ? "Not defined" "ionic strength" "not measured" ? "Not defined" ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pressure 1 . atm temperature 303.15 . 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 TMS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 '2D 1H-15N HSQC' '3D 1H-15N NOESY-HSQC' '3D 1H-15N TOCSY-HSQC' 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 sod2_TM_IV _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 1 120 1 GLY HA2 H 3.7850 0.05 2 2 120 1 GLY HA3 H 3.9130 0.05 2 3 121 2 SER H H 8.8500 0.05 1 4 121 2 SER HA H 4.3370 0.05 1 5 121 2 SER N N 115.7570 0.05 1 6 122 3 LYS H H 8.7530 0.05 1 7 122 3 LYS HA H 4.0340 0.05 1 8 122 3 LYS HB2 H 1.8080 0.05 2 9 122 3 LYS N N 123.2380 0.05 1 10 123 4 LYS H H 7.9100 0.05 1 11 123 4 LYS HA H 3.8620 0.05 1 12 123 4 LYS HB2 H 1.7440 0.05 2 13 123 4 LYS HG2 H 1.4410 0.05 2 14 123 4 LYS N N 117.9810 0.05 1 15 124 5 LYS H H 7.4450 0.05 1 16 124 5 LYS HA H 4.0770 0.05 1 17 124 5 LYS HB2 H 1.7650 0.05 2 18 124 5 LYS HG2 H 1.4130 0.05 2 19 124 5 LYS N N 115.4790 0.05 1 20 125 6 LEU H H 7.6870 0.05 1 21 125 6 LEU HA H 4.2100 0.05 1 22 125 6 LEU HB2 H 1.3860 0.05 2 23 125 6 LEU HB3 H 1.6050 0.05 2 24 125 6 LEU HG H 1.5130 0.05 1 25 125 6 LEU HD1 H 0.7690 0.05 2 26 125 6 LEU N N 117.3260 0.05 1 27 126 7 PHE H H 7.8190 0.05 1 28 126 7 PHE HA H 4.5540 0.05 1 29 126 7 PHE HB2 H 3.1360 0.05 2 30 126 7 PHE N N 117.0800 0.05 1 31 127 8 PRO HD2 H 3.7450 0.05 2 32 128 9 GLN H H 8.2350 0.05 1 33 128 9 GLN HA H 4.0120 0.05 1 34 128 9 GLN HB2 H 2.1370 0.05 2 35 128 9 GLN N N 116.3660 0.05 1 36 129 10 ILE H H 7.9790 0.05 1 37 129 10 ILE HA H 3.6970 0.05 1 38 129 10 ILE HB H 1.8800 0.05 1 39 129 10 ILE HG2 H 0.8470 0.05 2 40 129 10 ILE HG2 H 0.8470 0.05 1 41 129 10 ILE HG12 H 1.6010 0.05 1 42 129 10 ILE HG13 H 2.1670 0.05 1 43 129 10 ILE N N 119.0300 0.05 1 44 130 11 ASN H H 7.9470 0.05 1 45 130 11 ASN HA H 4.3690 0.05 1 46 130 11 ASN HB3 H 2.5140 0.05 2 47 130 11 ASN N N 117.8620 0.05 1 48 131 12 PHE H H 8.1910 0.05 1 49 131 12 PHE HA H 4.1920 0.05 1 50 131 12 PHE HB2 H 3.1560 0.05 2 51 131 12 PHE N N 121.2640 0.05 1 52 132 13 LEU H H 8.1330 0.05 1 53 132 13 LEU HA H 3.8170 0.05 1 54 132 13 LEU HB3 H 1.7880 0.05 2 55 132 13 LEU HG H 1.5810 0.05 1 56 132 13 LEU HD1 H 0.8620 0.05 2 57 132 13 LEU N N 119.1360 0.05 1 58 133 14 GLY H H 8.5520 0.05 1 59 133 14 GLY HA3 H 3.6850 0.05 2 60 133 14 GLY N N 104.7750 0.05 1 61 134 15 SER H H 7.8940 0.05 1 62 134 15 SER HA H 4.0000 0.05 1 63 134 15 SER HB3 H 3.7860 0.05 2 64 134 15 SER N N 117.1800 0.05 1 65 135 16 LEU H H 7.6170 0.05 1 66 135 16 LEU HA H 3.8270 0.05 1 67 135 16 LEU HB3 H 1.6390 0.05 2 68 135 16 LEU HG H 1.4110 0.05 1 69 135 16 LEU HD1 H 0.6210 0.05 2 70 135 16 LEU N N 122.7470 0.05 1 71 136 17 LEU H H 7.9060 0.05 1 72 136 17 LEU HA H 3.9840 0.05 1 73 136 17 LEU HB3 H 1.7340 0.05 2 74 136 17 LEU HD1 H 0.7950 0.05 2 75 136 17 LEU N N 119.7370 0.05 1 76 137 18 ILE H H 8.1160 0.05 1 77 137 18 ILE HA H 3.5070 0.05 1 78 137 18 ILE HB H 1.8610 0.05 1 79 137 18 ILE HG12 H 1.0790 0.05 2 80 137 18 ILE HG13 H 0.8290 0.05 2 81 137 18 ILE HG2 H 1.0790 0.05 1 82 137 18 ILE N N 119.4850 0.05 1 83 138 19 ALA H H 8.3150 0.05 1 84 138 19 ALA HA H 3.9110 0.05 1 85 138 19 ALA HB H 1.4400 0.05 1 86 138 19 ALA N N 121.2940 0.05 1 87 139 20 GLY H H 8.7420 0.05 1 88 139 20 GLY HA2 H 3.7450 0.05 2 89 139 20 GLY HA3 H 3.8020 0.05 2 90 139 20 GLY N N 108.0740 0.05 1 91 140 21 CYS H H 8.3350 0.05 1 92 140 21 CYS HA H 4.0550 0.05 1 93 140 21 CYS HB2 H 2.7370 0.05 2 94 140 21 CYS HB3 H 3.1460 0.05 2 95 140 21 CYS HG H 2.4690 0.05 1 96 140 21 CYS N N 122.3050 0.05 1 97 141 22 ILE H H 8.4340 0.05 1 98 141 22 ILE HA H 3.6060 0.05 1 99 141 22 ILE HB H 1.8230 0.05 1 100 141 22 ILE HG12 H 1.0410 0.05 2 101 141 22 ILE HG13 H 1.6950 0.05 2 102 141 22 ILE HG2 H 0.8240 0.05 1 103 141 22 ILE N N 119.7900 0.05 1 104 142 23 THR H H 8.1350 0.05 1 105 142 23 THR HA H 3.8260 0.05 1 106 142 23 THR HB H 4.1590 0.05 1 107 142 23 THR HG2 H 1.1860 0.05 1 108 142 23 THR N N 113.8810 0.05 1 109 143 24 SER H H 7.6450 0.05 1 110 143 24 SER HA H 4.1860 0.05 1 111 143 24 SER HB3 H 3.8890 0.05 2 112 143 24 SER N N 113.3410 0.05 1 113 144 25 THR H H 7.3450 0.05 1 114 144 25 THR HA H 4.1950 0.05 1 115 144 25 THR HG2 H 1.2280 0.05 1 116 144 25 THR N N 109.9090 0.05 1 117 145 26 ASP H H 7.8810 0.05 1 118 145 26 ASP HA H 4.8200 0.05 1 119 145 26 ASP HB2 H 2.8490 0.05 2 120 145 26 ASP HB3 H 2.9890 0.05 2 121 145 26 ASP N N 117.9090 0.05 1 122 146 27 PRO HA H 3.7660 0.05 1 123 146 27 PRO HB2 H 1.8480 0.05 2 124 147 28 VAL H H 7.2020 0.05 1 125 147 28 VAL HA H 3.5680 0.05 1 126 147 28 VAL HB H 2.0500 0.05 1 127 147 28 VAL HG1 H 0.9730 0.05 2 128 147 28 VAL N N 115.6980 0.05 1 129 148 29 LEU H H 7.2530 0.05 1 130 148 29 LEU HA H 3.9570 0.05 1 131 148 29 LEU HB3 H 1.5890 0.05 2 132 148 29 LEU HD1 H 0.8540 0.05 2 133 148 29 LEU N N 117.8720 0.05 1 134 149 30 SER H H 7.9140 0.05 1 135 149 30 SER HA H 3.9330 0.05 1 136 149 30 SER HB3 H 3.7460 0.05 2 137 149 30 SER N N 112.2190 0.05 1 138 150 31 ALA H H 7.6950 0.05 1 139 150 31 ALA HA H 3.9050 0.05 1 140 150 31 ALA HB H 1.4640 0.05 1 141 150 31 ALA N N 122.2080 0.05 1 142 151 32 LEU H H 7.7430 0.05 1 143 151 32 LEU HA H 3.9430 0.05 1 144 151 32 LEU HB3 H 1.8830 0.05 2 145 151 32 LEU HD1 H 0.7820 0.05 2 146 151 32 LEU N N 117.3680 0.05 1 147 152 33 ILE H H 7.8610 0.05 1 148 152 33 ILE HA H 3.6340 0.05 1 149 152 33 ILE HB H 1.8710 0.05 1 150 152 33 ILE HG12 H 1.0320 0.05 2 151 152 33 ILE HG13 H 1.6820 0.05 2 152 152 33 ILE HG2 H 0.7880 0.05 1 153 152 33 ILE N N 117.3890 0.05 1 154 153 34 VAL H H 8.0520 0.05 1 155 153 34 VAL HA H 3.6660 0.05 1 156 153 34 VAL HB H 2.0490 0.05 1 157 153 34 VAL HG1 H 0.9470 0.05 2 158 153 34 VAL HG2 H 0.8340 0.05 2 159 153 34 VAL N N 117.2970 0.05 1 160 154 35 GLY H H 8.0620 0.05 1 161 154 35 GLY HA2 H 3.6900 0.05 2 162 154 35 GLY HA3 H 3.8210 0.05 2 163 154 35 GLY N N 106.2630 0.05 1 164 155 36 LYS H H 7.6370 0.05 1 165 155 36 LYS HA H 4.1840 0.05 1 166 155 36 LYS HB2 H 1.8230 0.05 2 167 155 36 LYS HG2 H 1.4490 0.05 2 168 155 36 LYS N N 118.4340 0.05 1 169 156 37 LYS H H 8.0300 0.05 1 170 156 37 LYS HA H 4.1800 0.05 1 171 156 37 LYS HB2 H 1.8080 0.05 2 172 156 37 LYS HG2 H 1.4430 0.05 2 173 156 37 LYS N N 119.2630 0.05 1 174 157 38 LYS H H 7.9020 0.05 1 175 157 38 LYS HA H 4.2890 0.05 1 176 157 38 LYS HB2 H 1.7470 0.05 2 177 157 38 LYS HG2 H 1.3750 0.05 2 178 157 38 LYS N N 118.1550 0.05 1 stop_ save_