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_