data_19430 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Salmonella MgtR ; _BMRB_accession_number 19430 _BMRB_flat_file_name bmr19430.str _Entry_type original _Submission_date 2013-08-15 _Accession_date 2013-08-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of Transmembrane Regulatory Peptides MgtR' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jean-Francois Frantz . . 2 Dai Jian . . 3 Yu Lu . . 4 Myrick Alissa . . 5 Rubin Eric . . 6 Fajer Piotr . . 7 Song Likai . . 8 Zhou Huan-Xiang . . 9 Cross Timothy . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "15N chemical shifts" 8 "residual dipolar couplings" 8 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-03 update BMRB 'update entry citation' 2013-10-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Binding of MgtR, a Salmonella Transmembrane Regulatory Peptide, to MgtC, a Mycobacterium tuberculosis Virulence Factor: A Structural Study.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24140750 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jean-Francois Frantz L. . 2 Dai Jian . . 3 Yu Lu . . 4 Myrick Alissa . . 5 Rubin Eric . . 6 Fajer Piotr G. . 7 Song Likai . . 8 Zhou Huan-Xiang . . 9 Cross Timothy A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 426 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 436 _Page_last 446 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Salmonella MgtR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Salmonella MgtR' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3459.372 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; MNRSPDKIIALIFLLISLLV LCLALWQIVF ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 ARG 4 SER 5 PRO 6 ASP 7 LYS 8 ILE 9 ILE 10 ALA 11 LEU 12 ILE 13 PHE 14 LEU 15 LEU 16 ILE 17 SER 18 LEU 19 LEU 20 VAL 21 LEU 22 CYS 23 LEU 24 ALA 25 LEU 26 TRP 27 GLN 28 ILE 29 VAL 30 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2MC7 "Structure Of Salmonella Mgtr" 100.00 30 100.00 100.00 1.00e-09 DBJ BAJ38762 "hypothetical protein STMDT12_C38190 [Salmonella enterica subsp. enterica serovar Typhimurium str. T000240]" 100.00 30 100.00 100.00 1.00e-09 EMBL CCG27795 "conserved sORF [Salmonella enterica subsp. enterica serovar Typhimurium str. SL1344]" 100.00 30 100.00 100.00 1.00e-09 EMBL CEP54496 "Uncharacterised protein [Salmonella enterica subsp. enterica serovar Typhi]" 100.00 30 100.00 100.00 1.00e-09 EMBL CEQ44907 "Uncharacterised protein [Salmonella enterica subsp. enterica serovar Typhi]" 100.00 30 100.00 100.00 1.00e-09 EMBL CEQ48208 "Uncharacterised protein [Salmonella enterica subsp. enterica serovar Typhi]" 100.00 30 100.00 100.00 1.00e-09 EMBL CEQ48395 "Uncharacterised protein [Salmonella enterica subsp. enterica serovar Typhi]" 100.00 30 100.00 100.00 1.00e-09 GB ABX11273 "regulatory peptide [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 30 100.00 100.00 1.00e-09 GB ABX69986 "hypothetical protein SPAB_04675 [Salmonella enterica subsp. enterica serovar Paratyphi B str. SPB7]" 100.00 35 100.00 100.00 8.12e-10 GB AGF83257 "hypothetical protein CFSAN001992_14835 [Salmonella enterica subsp. enterica serovar Javiana str. CFSAN001992]" 100.00 30 100.00 100.00 1.00e-09 GB AGK11396 "hypothetical protein STU288_19010 [Salmonella enterica subsp. enterica serovar Typhimurium str. U288]" 100.00 30 100.00 100.00 1.00e-09 GB AGK69269 "hypothetical protein TY21A_19050 [Salmonella enterica subsp. enterica serovar Typhi str. Ty21a]" 100.00 30 100.00 100.00 1.00e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'Salmonella enterica' 28901 Bacteria . Salmonella enterica 'Salmonella enterica server Typhimuriam' 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 $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; MgtR in DMPC liquid crystalline lipids for solid state NMR. 1:6 w/w ratio of MgtR/lipid. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling H20 54 '% w/w' 'natural abundance' DMPC . '% w/w' 'natural abundance' $entity . '% w/w' 'specific AA labels' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.29 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_400_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details 'Utilizing an NHMFL Low-E Probe' save_ ############################# # NMR applied experiments # ############################# save_PISEMA_1 _Saveframe_category NMR_applied_experiment _Experiment_name PISEMA _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8 . 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 'reference with ammonium sulfate at 26 ppm' 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 _Reference_correction_type _Correction_value DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) not similar to the experimental sample tube' perpendicular 0.101329118 ppm 26 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 PISEMA 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 'Salmonella MgtR' _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 8 8 ILE N N 177 . . 2 10 10 ALA N N 188 . . 3 11 11 LEU N N 163 . . 4 12 12 ILE N N 195 . . 5 13 13 PHE N N 199 . . 6 16 16 ILE N N 196 . . 7 23 23 LEU N N 191 . . 8 24 24 ALA N N 197 . . stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 8 ILE N 8 ILE H 3.2 ? ? . . . DNH 10 ALA N 10 ALA H 8.6 ? ? . . . DNH 11 LEU N 11 LEU H 5.9 ? ? . . . DNH 12 ILE N 12 ILE H 4.3 ? ? . . . DNH 13 PHE N 13 PHE H 7.6 ? ? . . . DNH 16 ILE N 16 ILE H 4.6 ? ? . . . DNH 23 LEU N 23 LEU H 3.5 ? ? . . . DNH 24 ALA N 24 ALA H 7.7 ? ? . . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _Text_data_format . _Text_data . save_