data_15214 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MxiHCdelta5 backbone assignment ; _BMRB_accession_number 15214 _BMRB_flat_file_name bmr15214.str _Entry_type original _Submission_date 2007-04-17 _Accession_date 2007-04-17 _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 Zhang Lingling . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 63 "13C chemical shifts" 50 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-09-04 update BMRB 'complete entry citation' 2007-09-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification of the MxiH needle protein residues responsible for anchoring invasion plasmid antigen D to the type III secretion needle tip ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17827155 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Lingling . . 2 Wang Yu . . 3 Olive Andrew J. . 4 Smith Nathan D. . 5 Picking William D. . 6 'De Guzman' Roberto N. . 7 Picking Wendy L. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'Journal of Biological Chemistry' _Journal_volume 282 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 32144 _Page_last 32151 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MxiH _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MxiH $MxiH 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_MxiH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MxiH _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; MSVTVPNDDWTLSSLSETFD DGTQTLQGELTLALDKLAKN PSNPQLLAEYQSKLSEYTLY RNAQSNTVKVIKDVDAAILE HHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 VAL 4 THR 5 VAL 6 PRO 7 ASN 8 ASP 9 ASP 10 TRP 11 THR 12 LEU 13 SER 14 SER 15 LEU 16 SER 17 GLU 18 THR 19 PHE 20 ASP 21 ASP 22 GLY 23 THR 24 GLN 25 THR 26 LEU 27 GLN 28 GLY 29 GLU 30 LEU 31 THR 32 LEU 33 ALA 34 LEU 35 ASP 36 LYS 37 LEU 38 ALA 39 LYS 40 ASN 41 PRO 42 SER 43 ASN 44 PRO 45 GLN 46 LEU 47 LEU 48 ALA 49 GLU 50 TYR 51 GLN 52 SER 53 LYS 54 LEU 55 SER 56 GLU 57 TYR 58 THR 59 LEU 60 TYR 61 ARG 62 ASN 63 ALA 64 GLN 65 SER 66 ASN 67 THR 68 VAL 69 LYS 70 VAL 71 ILE 72 LYS 73 ASP 74 VAL 75 ASP 76 ALA 77 ALA 78 ILE 79 LEU 80 GLU 81 HIS 82 HIS 83 HIS 84 HIS 85 HIS 86 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2CA5 "Mxih Needle Protein Of Shigella Flexneri (Monomeric Form, Residues 1-78)" 98.84 85 100.00 100.00 9.93e-54 GB EGW99644 "type III secretion apparatus needle protein [Escherichia coli G58-1]" 93.02 98 97.50 100.00 2.84e-48 REF WP_001381656 "type III secretion system needle complex protein PrgI [Escherichia coli]" 93.02 98 97.50 100.00 2.84e-48 REF WP_052993805 "protein MxiH, partial [Shigella sonnei]" 67.44 58 100.00 100.00 2.62e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MxiH 'Shigella flexneri' 623 Bacteria . Shigella flexneri 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 $MxiH 'recombinant technology' . Escherichia coli . pET22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MxiH 0.7 mM 0.6 0.8 '[U-13C; U-99% 15N]' NaCl 10 mM . . 'natural abundance' 'Na Phosphate' 10 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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' 20 . mM pH 6 . pH pressure 1 . atm temperature 298 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0 external 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 HNCA' '3D HNCACB' '3D CBCA(CO)NH' 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 MxiH _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 2 2 SER CA C 58.290 . 1 2 2 2 SER CB C 63.947 . 1 3 3 3 VAL H H 8.215 . 1 4 3 3 VAL CA C 62.075 . 1 5 3 3 VAL CB C 32.838 . 1 6 3 3 VAL N N 121.681 . 1 7 4 4 THR H H 8.299 . 1 8 4 4 THR CA C 61.929 . 1 9 4 4 THR CB C 69.905 . 1 10 4 4 THR N N 119.460 . 1 11 5 5 VAL H H 8.419 . 1 12 5 5 VAL CA C 59.621 . 1 13 5 5 VAL N N 125.086 . 1 14 6 6 PRO CA C 63.294 . 1 15 6 6 PRO CB C 32.104 . 1 16 7 7 ASN H H 8.383 . 1 17 7 7 ASN CA C 53.253 . 1 18 7 7 ASN CB C 39.004 . 1 19 7 7 ASN N N 118.770 . 1 20 8 8 ASP H H 8.244 . 1 21 8 8 ASP CA C 54.433 . 1 22 8 8 ASP CB C 41.066 . 1 23 8 8 ASP N N 120.477 . 1 24 9 9 ASP H H 8.170 . 1 25 9 9 ASP CA C 54.510 . 1 26 9 9 ASP CB C 40.866 . 1 27 9 9 ASP N N 120.083 . 1 28 10 10 TRP H H 8.088 . 1 29 10 10 TRP CA C 57.755 . 1 30 10 10 TRP CB C 29.073 . 1 31 10 10 TRP N N 121.933 . 1 32 11 11 THR H H 7.927 . 1 33 11 11 THR CA C 62.627 . 1 34 11 11 THR CB C 69.782 . 1 35 11 11 THR N N 114.936 . 1 36 12 12 LEU H H 7.948 . 1 37 12 12 LEU CA C 55.636 . 1 38 12 12 LEU CB C 42.058 . 1 39 12 12 LEU N N 122.996 . 1 40 13 13 SER H H 8.141 . 1 41 13 13 SER CA C 58.948 . 1 42 13 13 SER CB C 63.728 . 1 43 13 13 SER N N 115.942 . 1 44 14 14 SER H H 8.196 . 1 45 14 14 SER CA C 58.821 . 1 46 14 14 SER CB C 63.618 . 1 47 14 14 SER N N 117.547 . 1 48 15 15 LEU H H 8.090 . 1 49 15 15 LEU CA C 55.530 . 1 50 15 15 LEU CB C 42.147 . 1 51 15 15 LEU N N 123.302 . 1 52 16 16 SER H H 8.117 . 1 53 16 16 SER CA C 58.686 . 1 54 16 16 SER CB C 63.818 . 1 55 16 16 SER N N 115.625 . 1 56 17 17 GLU H H 8.288 . 1 57 17 17 GLU CA C 56.775 . 1 58 17 17 GLU CB C 30.356 . 1 59 17 17 GLU N N 122.426 . 1 60 18 18 THR H H 8.025 . 1 61 18 18 THR CA C 61.664 . 1 62 18 18 THR CB C 69.990 . 1 63 18 18 THR N N 114.339 . 1 64 19 19 PHE H H 8.253 . 1 65 19 19 PHE CA C 57.596 . 1 66 19 19 PHE CB C 39.801 . 1 67 19 19 PHE N N 122.619 . 1 68 20 20 ASP H H 8.291 . 1 69 20 20 ASP CA C 53.978 . 1 70 20 20 ASP CB C 41.627 . 1 71 20 20 ASP N N 122.650 . 1 72 21 21 ASP H H 8.376 . 1 73 21 21 ASP CA C 54.973 . 1 74 21 21 ASP CB C 40.972 . 1 75 21 21 ASP N N 122.090 . 1 76 22 22 GLY H H 8.578 . 1 77 22 22 GLY CA C 46.205 . 1 78 22 22 GLY N N 109.345 . 1 79 23 23 THR H H 8.185 . 1 80 23 23 THR CA C 64.586 . 1 81 23 23 THR CB C 69.240 . 1 82 23 23 THR N N 115.130 . 1 83 24 24 GLN H H 8.393 . 1 84 24 24 GLN CA C 57.937 . 1 85 24 24 GLN CB C 28.661 . 1 86 24 24 GLN N N 121.692 . 1 87 25 25 THR H H 8.248 . 1 88 25 25 THR CA C 64.769 . 1 89 25 25 THR N N 116.370 . 1 90 26 26 LEU H H 8.062 . 1 91 26 26 LEU CA C 57.871 . 1 92 26 26 LEU CB C 42.540 . 1 93 26 26 LEU N N 113.137 . 1 94 27 27 GLN H H 8.621 . 1 95 27 27 GLN CA C 59.275 . 1 96 27 27 GLN N N 118.965 . 1 97 28 28 GLY H H 8.170 . 1 98 28 28 GLY CA C 47.054 . 1 99 28 28 GLY N N 108.444 . 1 100 30 30 LEU H H 7.607 . 1 101 30 30 LEU N N 120.997 . 1 102 31 31 THR H H 8.033 . 1 103 31 31 THR N N 122.680 . 1 104 32 32 LEU H H 7.942 . 1 105 32 32 LEU N N 116.829 . 1 106 33 33 ALA H H 7.957 . 1 107 33 33 ALA N N 120.740 . 1 108 34 34 LEU H H 8.572 . 1 109 34 34 LEU N N 122.026 . 1 110 36 36 LYS H H 8.091 . 1 111 36 36 LYS N N 120.083 . 1 112 37 37 LEU H H 8.685 . 1 113 37 37 LEU N N 121.866 . 1 114 38 38 ALA H H 7.788 . 1 115 38 38 ALA N N 122.060 . 1 116 39 39 LYS H H 7.144 . 1 117 39 39 LYS N N 113.918 . 1 118 40 40 ASN H H 7.486 . 1 119 40 40 ASN N N 116.101 . 1 120 42 42 SER H H 8.279 . 1 121 42 42 SER N N 114.947 . 1 122 43 43 ASN H H 7.533 . 1 123 43 43 ASN N N 122.815 . 1 124 45 45 GLN H H 7.931 . 1 125 45 45 GLN N N 120.430 . 1 126 47 47 LEU H H 8.332 . 1 127 47 47 LEU N N 120.982 . 1 128 48 48 ALA H H 8.174 . 1 129 48 48 ALA N N 118.532 . 1 130 50 50 TYR H H 7.920 . 1 131 50 50 TYR N N 119.936 . 1 132 51 51 GLN H H 8.631 . 1 133 51 51 GLN N N 117.403 . 1 134 54 54 LEU H H 8.431 . 1 135 54 54 LEU N N 123.450 . 1 136 56 56 GLU H H 7.978 . 1 137 56 56 GLU N N 121.745 . 1 138 57 57 TYR H H 8.639 . 1 139 57 57 TYR N N 120.158 . 1 140 58 58 THR H H 8.561 . 1 141 58 58 THR N N 115.888 . 1 142 60 60 TYR H H 7.821 . 1 143 60 60 TYR CA C 60.881 . 1 144 60 60 TYR N N 120.445 . 1 145 61 61 ARG H H 8.391 . 1 146 61 61 ARG N N 125.882 . 1 147 62 62 ASN H H 8.137 . 1 148 62 62 ASN N N 117.929 . 1 149 63 63 ALA H H 7.747 . 1 150 63 63 ALA N N 122.610 . 1 151 64 64 GLN H H 7.818 . 1 152 64 64 GLN N N 117.421 . 1 153 65 65 SER H H 7.969 . 1 154 65 65 SER N N 115.130 . 1 155 66 66 ASN H H 8.214 . 1 156 66 66 ASN N N 115.847 . 1 157 67 67 THR H H 7.946 . 1 158 67 67 THR N N 114.142 . 1 159 68 68 VAL H H 8.212 . 1 160 68 68 VAL N N 124.402 . 1 161 70 70 VAL H H 8.152 . 1 162 70 70 VAL N N 122.479 . 1 163 71 71 ILE H H 8.276 . 1 164 71 71 ILE N N 125.779 . 1 165 72 72 LYS H H 8.392 . 1 166 72 72 LYS N N 125.939 . 1 167 73 73 ASP H H 8.329 . 1 168 73 73 ASP N N 121.980 . 1 169 75 75 ASP H H 8.545 . 1 170 75 75 ASP N N 119.147 . 1 171 76 76 ALA H H 8.142 . 1 172 76 76 ALA N N 124.494 . 1 173 77 77 ALA H H 8.160 . 1 174 77 77 ALA N N 121.493 . 1 175 78 78 ILE H H 7.789 . 1 176 78 78 ILE N N 118.656 . 1 stop_ save_