data_15497 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for MxiD in complex with MxiM ; _BMRB_accession_number 15497 _BMRB_flat_file_name bmr15497.str _Entry_type original _Submission_date 2007-09-27 _Accession_date 2007-09-27 _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 Okon Mark S. . 2 Lario Paula I. . 3 Creagh Louise . . 4 Jung Young 'M. T.' . 5 Maurelli Anthony T. . 6 Strynadka Natalie C.J. . 7 McIntosh Lawrence P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 40 "13C chemical shifts" 80 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-10-31 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 7407 'MxiD - MxiM complex' stop_ _Original_release_date 2008-10-31 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural characterization of the type-III pilot-secretin complex from Shigella flexneri ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18940609 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Okon Mark . . 2 Moraea Trevor F. . 3 Lario Paula I. . 4 Creagh Louise . . 5 Haynes Charles A. . 6 Strynadka Natalie C.J. . 7 McIntosh Lawrence P. . stop_ _Journal_abbreviation Structure _Journal_volume 16 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1544 _Page_last 1554 _Year 2008 _Details . loop_ _Keyword 'Membrane proteins' NMR 'Protein structure' 'Proten-protein interaction' Secretin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MxiD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MxiD(525-570) $MxiD(525-570) stop_ _System_molecular_weight 18150 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MxiD(525-570) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MxiD(525-570) _Molecular_mass 5500 _Mol_thiol_state 'not present' loop_ _Biological_function Secretin stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; GSHMKESSYYNTAEYKSLIS EREIQKTTQIIPSETTLLED EKSLVSYLNY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 SER 3 -1 HIS 4 0 MET 5 525 LYS 6 526 GLU 7 527 SER 8 528 SER 9 529 TYR 10 530 TYR 11 531 ASN 12 532 THR 13 533 ALA 14 534 GLU 15 535 TYR 16 536 LYS 17 537 SER 18 538 LEU 19 539 ILE 20 540 SER 21 541 GLU 22 542 ARG 23 543 GLU 24 544 ILE 25 545 GLN 26 546 LYS 27 547 THR 28 548 THR 29 549 GLN 30 550 ILE 31 551 ILE 32 552 PRO 33 553 SER 34 554 GLU 35 555 THR 36 556 THR 37 557 LEU 38 558 LEU 39 559 GLU 40 560 ASP 41 561 GLU 42 562 LYS 43 563 SER 44 564 LEU 45 565 VAL 46 566 SER 47 567 TYR 48 568 LEU 49 569 ASN 50 570 TYR 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 DBJ BAA09154 "ORF14 [Shigella sonnei]" 94.00 566 97.87 100.00 9.73e-20 EMBL CAA47644 "MXID [Shigella flexneri]" 94.00 566 97.87 100.00 9.64e-20 EMBL CAC05820 "MxiD, outermembrane protein of the secretin family, component of the Mxi-Spa secretion machinery [Shigella flexneri 5a str. M90" 94.00 566 97.87 100.00 9.64e-20 EMBL CEP57529 "type III secretion outer membrane protein MxiD [Shigella flexneri 2a]" 94.00 566 97.87 100.00 1.00e-19 EMBL CSE38486 "type III secretion outer membrane protein MxiD [Shigella sonnei]" 94.00 566 97.87 100.00 9.73e-20 EMBL CSE44973 "type III secretion outer membrane protein MxiD [Shigella sonnei]" 94.00 555 97.87 100.00 9.73e-20 GB AAK18464 "Type III secretion protein [Shigella flexneri 5a str. M90T]" 94.00 566 97.87 100.00 9.64e-20 GB AAL72331 "MxiD, outermembrane protein of the secretin family, component of the Mxi-Spa secretion machinery [Shigella flexneri 2a str. 301" 94.00 566 97.87 100.00 1.00e-19 GB AAP79008 "MxiD [Shigella flexneri]" 94.00 566 97.87 100.00 1.00e-19 GB AAZ91127 "MxiD [Shigella sonnei Ss046]" 94.00 566 97.87 100.00 9.64e-20 GB ABB64696 "MxiD [Shigella dysenteriae Sd197]" 94.00 566 97.87 100.00 9.17e-20 REF NP_085308 "Type III secretion protein [Shigella flexneri 5a str. M90T]" 94.00 566 97.87 100.00 9.64e-20 REF NP_858278 "outermembrane protein MxiD [Shigella flexneri 2a str. 301]" 94.00 566 97.87 100.00 1.00e-19 REF WP_000714357 "membrane protein [Shigella flexneri]" 94.00 566 97.87 100.00 1.00e-19 REF WP_000714358 "MULTISPECIES: outer membrane protein MxiD [Shigella]" 94.00 566 97.87 100.00 9.64e-20 REF WP_000714359 "MULTISPECIES: outer membrane protein MxiD [Enterobacteriaceae]" 94.00 566 97.87 100.00 1.00e-19 SP Q04641 "RecName: Full=Outer membrane protein MxiD; Flags: Precursor" 94.00 566 97.87 100.00 9.64e-20 SP Q55293 "RecName: Full=Outer membrane protein MxiD; Flags: Precursor [Shigella sonnei]" 94.00 566 97.87 100.00 9.73e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MxiD(525-570) '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 $MxiD(525-570) 'recombinant technology' . Escherichia coli . pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM HEPES and 0.5 mM of dodecylmaltosid were present in solution.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MxiD(525-570) '0.2 - 0.3' mM '[U-95% 13C; U-95% 15N]' HEPES 20 mM 'natural abundance' dodecylmaltosid 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version nmrview5.0.4.linux loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 7.5 0.1 pH pressure 1 . atm temperature 301 0.5 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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $NMRView $NMRPipe stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' 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 MxiD(525-570) _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 1 530 10 TYR H H 7.68 0.02 1 2 530 10 TYR CA C 57.9 0.2 1 3 530 10 TYR CB C 38.5 0.2 1 4 530 10 TYR N N 119.39 0.2 1 5 531 11 ASN H H 8.07 0.02 1 6 531 11 ASN CA C 53.04 0.2 1 7 531 11 ASN CB C 39.11 0.2 1 8 531 11 ASN N N 119.17 0.2 1 9 532 12 THR H H 7.94 0.02 1 10 532 12 THR CA C 62.06 0.2 1 11 532 12 THR CB C 70.3 0.2 1 12 532 12 THR N N 113.59 0.2 1 13 533 13 ALA H H 8.4 0.02 1 14 533 13 ALA CA C 53.6 0.2 1 15 533 13 ALA CB C 18.91 0.2 1 16 533 13 ALA N N 125.15 0.2 1 17 534 14 GLU H H 8.3 0.02 1 18 534 14 GLU CA C 57.68 0.2 1 19 534 14 GLU CB C 30.06 0.2 1 20 534 14 GLU N N 118.82 0.2 1 21 535 15 TYR H H 7.94 0.02 1 22 535 15 TYR CA C 59.14 0.2 1 23 535 15 TYR CB C 38.64 0.2 1 24 535 15 TYR N N 120.99 0.2 1 25 536 16 LYS H H 8 0.02 1 26 536 16 LYS CA C 57.03 0.2 1 27 536 16 LYS CB C 32.77 0.2 1 28 536 16 LYS N N 121.38 0.2 1 29 537 17 SER H H 8.1 0.02 1 30 537 17 SER CA C 59.01 0.2 1 31 537 17 SER CB C 63.59 0.2 1 32 537 17 SER N N 115.73 0.2 1 33 538 18 LEU H H 8.04 0.02 1 34 538 18 LEU CA C 55.76 0.2 1 35 538 18 LEU CB C 42.3 0.2 1 36 538 18 LEU N N 123.8 0.2 1 37 539 19 ILE H H 7.91 0.02 1 38 539 19 ILE CA C 61.87 0.2 1 39 539 19 ILE CB C 38.41 0.2 1 40 539 19 ILE N N 119.74 0.2 1 41 540 20 SER H H 8.13 0.02 1 42 540 20 SER CA C 58.8 0.2 1 43 540 20 SER CB C 63.75 0.2 1 44 540 20 SER N N 118.64 0.2 1 45 541 21 GLU H H 8.33 0.02 1 46 541 21 GLU CA C 57.28 0.2 1 47 541 21 GLU CB C 30.04 0.2 1 48 541 21 GLU N N 122.61 0.2 1 49 542 22 ARG H H 8.1 0.02 1 50 542 22 ARG CA C 56.87 0.2 1 51 542 22 ARG CB C 30.76 0.2 1 52 542 22 ARG N N 120.2 0.2 1 53 543 23 GLU H H 8.2 0.02 1 54 543 23 GLU CA C 57.05 0.2 1 55 543 23 GLU CB C 30.27 0.2 1 56 543 23 GLU N N 121 0.2 1 57 544 24 ILE H H 8.06 0.02 1 58 544 24 ILE CA C 61.66 0.2 1 59 544 24 ILE CB C 38.61 0.2 1 60 544 24 ILE N N 121.87 0.2 1 61 545 25 GLN H H 8.34 0.02 1 62 545 25 GLN CA C 56.06 0.2 1 63 545 25 GLN CB C 29.23 0.2 1 64 545 25 GLN N N 123.75 0.2 1 65 546 26 LYS H H 8.32 0.02 1 66 546 26 LYS CA C 56.99 0.2 1 67 546 26 LYS CB C 30.18 0.2 1 68 546 26 LYS N N 122.61 0.2 1 69 547 27 THR H H 8.17 0.02 1 70 547 27 THR CA C 62.12 0.2 1 71 547 27 THR CB C 69.73 0.2 1 72 547 27 THR N N 114.91 0.2 1 73 548 28 THR H H 8.14 0.02 1 74 548 28 THR CA C 62.1 0.2 1 75 548 28 THR CB C 69.78 0.2 1 76 548 28 THR N N 117.51 0.2 1 77 549 29 GLN H H 8.31 0.02 1 78 549 29 GLN CA C 55.58 0.2 1 79 549 29 GLN CB C 29.73 0.2 1 80 549 29 GLN N N 123.24 0.2 1 81 550 30 ILE H H 8.23 0.02 1 82 550 30 ILE CA C 61.01 0.2 1 83 550 30 ILE CB C 38.61 0.2 1 84 550 30 ILE N N 123.29 0.2 1 85 551 31 ILE H H 8.33 0.02 1 86 551 31 ILE CA C 58.29 0.2 1 87 551 31 ILE CB C 38.58 0.2 1 88 551 31 ILE N N 127.6 0.2 1 89 553 33 SER H H 8.35 0.02 1 90 553 33 SER CA C 58.43 0.2 1 91 553 33 SER CB C 63.98 0.2 1 92 553 33 SER N N 116.11 0.2 1 93 554 34 GLU H H 8.53 0.02 1 94 554 34 GLU CA C 56.92 0.2 1 95 554 34 GLU CB C 30.35 0.2 1 96 554 34 GLU N N 122.68 0.2 1 97 555 35 THR H H 8.17 0.02 1 98 555 35 THR CA C 62.12 0.2 1 99 555 35 THR CB C 69.73 0.2 1 100 555 35 THR N N 114.91 0.2 1 101 556 36 THR H H 8.14 0.02 1 102 556 36 THR CA C 62.19 0.2 1 103 556 36 THR CB C 69.73 0.2 1 104 556 36 THR N N 117.51 0.2 1 105 557 37 LEU H H 8.23 0.02 1 106 557 37 LEU CA C 55.33 0.2 1 107 557 37 LEU CB C 42.39 0.2 1 108 557 37 LEU N N 125.05 0.2 1 109 558 38 LEU H H 8.23 0.02 1 110 558 38 LEU CA C 55.21 0.2 1 111 558 38 LEU CB C 42.38 0.2 1 112 558 38 LEU N N 123.33 0.2 1 113 559 39 GLU H H 8.34 0.02 1 114 559 39 GLU CA C 56.92 0.2 1 115 559 39 GLU CB C 30.44 0.2 1 116 559 39 GLU N N 121.49 0.2 1 117 560 40 ASP H H 8.3 0.02 1 118 560 40 ASP CA C 54.56 0.2 1 119 560 40 ASP CB C 41.32 0.2 1 120 560 40 ASP N N 120.97 0.2 1 121 561 41 GLU H H 8.4 0.02 1 122 561 41 GLU CA C 57.46 0.2 1 123 561 41 GLU CB C 30.04 0.2 1 124 561 41 GLU N N 121.7 0.2 1 125 562 42 LYS H H 8.24 0.02 1 126 562 42 LYS CA C 56.91 0.2 1 127 562 42 LYS CB C 32.68 0.2 1 128 562 42 LYS N N 120.99 0.2 1 129 563 43 SER H H 8.13 0.02 1 130 563 43 SER CA C 58.75 0.2 1 131 563 43 SER CB C 63.64 0.2 1 132 563 43 SER N N 115.8 0.2 1 133 564 44 LEU H H 8.09 0.02 1 134 564 44 LEU CA C 55.64 0.2 1 135 564 44 LEU CB C 42.31 0.2 1 136 564 44 LEU N N 123.69 0.2 1 137 565 45 VAL H H 7.92 0.02 1 138 565 45 VAL CA C 61.95 0.2 1 139 565 45 VAL CB C 32.73 0.2 1 140 565 45 VAL N N 119.66 0.2 1 141 566 46 SER H H 8.14 0.02 1 142 566 46 SER CA C 58.05 0.2 1 143 566 46 SER CB C 63.77 0.2 1 144 566 46 SER N N 118.65 0.2 1 145 567 47 TYR H H 8.06 0.02 1 146 567 47 TYR CA C 57.89 0.2 1 147 567 47 TYR CB C 38.6 0.2 1 148 567 47 TYR N N 121.89 0.2 1 149 568 48 LEU H H 7.91 0.02 1 150 568 48 LEU CA C 55.07 0.2 1 151 568 48 LEU CB C 42.48 0.2 1 152 568 48 LEU N N 122.62 0.2 1 153 569 49 ASN H H 8.07 0.02 1 154 569 49 ASN CA C 53.17 0.2 1 155 569 49 ASN CB C 39.21 0.2 1 156 569 49 ASN N N 119.21 0.2 1 157 570 50 TYR H H 7.54 0.02 1 158 570 50 TYR CA C 59.11 0.2 1 159 570 50 TYR CB C 37.01 0.2 1 160 570 50 TYR N N 125.13 0.2 1 stop_ save_