data_51540 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51540 _Entry.Title ; Proteolytic processing induces a conformational switch required for antibacterial toxin delivery ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-01 _Entry.Accession_date 2022-08-01 _Entry.Last_release_date 2022-08-01 _Entry.Original_release_date 2022-08-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; FIDs in support of Bartelli et al., "Proteolytic processing induces a conformational switch required for antibacterial toxin delivery", Nature Communications. ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Nicholas Bartelli . L. . . 51540 2 Victor Passanisi . J. . . 51540 3 Karolina Michalska . . . . 51540 4 Kiho Song . . . . 51540 5 Dihn Nahn . Q. . . 51540 6 Hongjun Zhou . . . . 51540 7 Bonnie Cuthbert . J. . . 51540 8 Lucy Stols . M. . . 51540 9 William Eschenfeldt . H. . . 51540 10 Nicholas Wilson . G. . . 51540 11 Jesse Basra . S. . . 51540 12 Ricardo Cortes . . . . 51540 13 Zainab Noorsher . . . . 51540 14 Youssef Gabraiel . . . . 51540 15 Isaac Poonen-Honig . . . . 51540 16 Elizabeth Seacord . C. . . 51540 17 Celia Goulding . W. . . 51540 18 David Low . A. . . 51540 19 Andrzej Joachimiak . . . . 51540 20 Frederick Dahlquist . W. . . 51540 21 Christopher Hayes . S. . . 51540 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-11-07 2022-08-01 update BMRB 'update entry citation' 51540 1 . . 2022-08-04 2022-08-01 original author 'original release' 51540 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51540 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36038560 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Proteolytic processing induces a conformational switch required for antibacterial toxin delivery ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5078 _Citation.Page_last 5078 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Nicholas Bartelli . L. . . 51540 1 2 Victor Passanisi . J. . . 51540 1 3 Karolina Michalska . . . . 51540 1 4 Kiho Song . . . . 51540 1 5 Dihn Nahn . Q. . . 51540 1 6 Hongjun Zhou . . . . 51540 1 7 Bonnie Cuthbert . J. . . 51540 1 8 Lucy Stols . M. . . 51540 1 9 William Eschenfeldt . H. . . 51540 1 10 Nicholas Wilson . G. . . 51540 1 11 Jesse Basra . S. . . 51540 1 12 Ricardo Cortes . . . . 51540 1 13 Zainab Noorsher . . . . 51540 1 14 Youssef Gabraiel . . . . 51540 1 15 Isaac Poonen-Honig . . . . 51540 1 16 Elizabeth Seacord . C. . . 51540 1 17 Celia Goulding . W. . . 51540 1 18 David Low . A. . . 51540 1 19 Andrzej Joachimiak . . . . 51540 1 20 Frederick Dahlquist . W. . . 51540 1 21 Christopher Hayes . S. . . 51540 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51540 _Assembly.ID 1 _Assembly.Name 'CdiA-CT EC3006' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'CdiA-CT EC3006' 1 $entity_1 . . yes native no no . . . 51540 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 55 55 SG . 1 . 1 CYS 65 65 SG . . . . . . . . . . . . 51540 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51540 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VENNYLSVSEKTELEIAKQK LKNSKDPAEREKAQQKYDAL LEKDISSDKAVITACSNGQA ASAACAGERLKVIAAKGGYE TGHYNNQVSDMYPDAYGQIV NLLNITSVDAQNQQQVKDAM VNYAMVQFGVDRATAQAYVE TYDGMKVVAASMAPVIGAAA ASKIEVLAGKQRLSNSFEVS SLPDANGKNHITAVKGDAKI PVDKIELYMRGKASGDLDSL QAEYNSLKDARISSQKEFAK DPNNAKRMEVLEKQIHNIER SQDMARVLEQAGIVNTASNN SMIMDKLLDSAQGATSANRK TSVVVSGPNGNVRIYATWTI LPDGTKRLSTVNTGTFK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 337 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . VAL . 51540 1 2 . GLU . 51540 1 3 . ASN . 51540 1 4 . ASN . 51540 1 5 . TYR . 51540 1 6 . LEU . 51540 1 7 . SER . 51540 1 8 . VAL . 51540 1 9 . SER . 51540 1 10 . GLU . 51540 1 11 . LYS . 51540 1 12 . THR . 51540 1 13 . GLU . 51540 1 14 . LEU . 51540 1 15 . GLU . 51540 1 16 . ILE . 51540 1 17 . ALA . 51540 1 18 . LYS . 51540 1 19 . GLN . 51540 1 20 . LYS . 51540 1 21 . LEU . 51540 1 22 . LYS . 51540 1 23 . ASN . 51540 1 24 . SER . 51540 1 25 . LYS . 51540 1 26 . ASP . 51540 1 27 . PRO . 51540 1 28 . ALA . 51540 1 29 . GLU . 51540 1 30 . ARG . 51540 1 31 . GLU . 51540 1 32 . LYS . 51540 1 33 . ALA . 51540 1 34 . GLN . 51540 1 35 . GLN . 51540 1 36 . LYS . 51540 1 37 . TYR . 51540 1 38 . ASP . 51540 1 39 . ALA . 51540 1 40 . LEU . 51540 1 41 . LEU . 51540 1 42 . GLU . 51540 1 43 . LYS . 51540 1 44 . ASP . 51540 1 45 . ILE . 51540 1 46 . SER . 51540 1 47 . SER . 51540 1 48 . ASP . 51540 1 49 . LYS . 51540 1 50 . ALA . 51540 1 51 . VAL . 51540 1 52 . ILE . 51540 1 53 . THR . 51540 1 54 . ALA . 51540 1 55 . CYS . 51540 1 56 . SER . 51540 1 57 . ASN . 51540 1 58 . GLY . 51540 1 59 . GLN . 51540 1 60 . ALA . 51540 1 61 . ALA . 51540 1 62 . SER . 51540 1 63 . ALA . 51540 1 64 . ALA . 51540 1 65 . CYS . 51540 1 66 . ALA . 51540 1 67 . GLY . 51540 1 68 . GLU . 51540 1 69 . ARG . 51540 1 70 . LEU . 51540 1 71 . LYS . 51540 1 72 . VAL . 51540 1 73 . ILE . 51540 1 74 . ALA . 51540 1 75 . ALA . 51540 1 76 . LYS . 51540 1 77 . GLY . 51540 1 78 . GLY . 51540 1 79 . TYR . 51540 1 80 . GLU . 51540 1 81 . THR . 51540 1 82 . GLY . 51540 1 83 . HIS . 51540 1 84 . TYR . 51540 1 85 . ASN . 51540 1 86 . ASN . 51540 1 87 . GLN . 51540 1 88 . VAL . 51540 1 89 . SER . 51540 1 90 . ASP . 51540 1 91 . MET . 51540 1 92 . TYR . 51540 1 93 . PRO . 51540 1 94 . ASP . 51540 1 95 . ALA . 51540 1 96 . TYR . 51540 1 97 . GLY . 51540 1 98 . GLN . 51540 1 99 . ILE . 51540 1 100 . VAL . 51540 1 101 . ASN . 51540 1 102 . LEU . 51540 1 103 . LEU . 51540 1 104 . ASN . 51540 1 105 . ILE . 51540 1 106 . THR . 51540 1 107 . SER . 51540 1 108 . VAL . 51540 1 109 . ASP . 51540 1 110 . ALA . 51540 1 111 . GLN . 51540 1 112 . ASN . 51540 1 113 . GLN . 51540 1 114 . GLN . 51540 1 115 . GLN . 51540 1 116 . VAL . 51540 1 117 . LYS . 51540 1 118 . ASP . 51540 1 119 . ALA . 51540 1 120 . MET . 51540 1 121 . VAL . 51540 1 122 . ASN . 51540 1 123 . TYR . 51540 1 124 . ALA . 51540 1 125 . MET . 51540 1 126 . VAL . 51540 1 127 . GLN . 51540 1 128 . PHE . 51540 1 129 . GLY . 51540 1 130 . VAL . 51540 1 131 . ASP . 51540 1 132 . ARG . 51540 1 133 . ALA . 51540 1 134 . THR . 51540 1 135 . ALA . 51540 1 136 . GLN . 51540 1 137 . ALA . 51540 1 138 . TYR . 51540 1 139 . VAL . 51540 1 140 . GLU . 51540 1 141 . THR . 51540 1 142 . TYR . 51540 1 143 . ASP . 51540 1 144 . GLY . 51540 1 145 . MET . 51540 1 146 . LYS . 51540 1 147 . VAL . 51540 1 148 . VAL . 51540 1 149 . ALA . 51540 1 150 . ALA . 51540 1 151 . SER . 51540 1 152 . MET . 51540 1 153 . ALA . 51540 1 154 . PRO . 51540 1 155 . VAL . 51540 1 156 . ILE . 51540 1 157 . GLY . 51540 1 158 . ALA . 51540 1 159 . ALA . 51540 1 160 . ALA . 51540 1 161 . ALA . 51540 1 162 . SER . 51540 1 163 . LYS . 51540 1 164 . ILE . 51540 1 165 . GLU . 51540 1 166 . VAL . 51540 1 167 . LEU . 51540 1 168 . ALA . 51540 1 169 . GLY . 51540 1 170 . LYS . 51540 1 171 . GLN . 51540 1 172 . ARG . 51540 1 173 . LEU . 51540 1 174 . SER . 51540 1 175 . ASN . 51540 1 176 . SER . 51540 1 177 . PHE . 51540 1 178 . GLU . 51540 1 179 . VAL . 51540 1 180 . SER . 51540 1 181 . SER . 51540 1 182 . LEU . 51540 1 183 . PRO . 51540 1 184 . ASP . 51540 1 185 . ALA . 51540 1 186 . ASN . 51540 1 187 . GLY . 51540 1 188 . LYS . 51540 1 189 . ASN . 51540 1 190 . HIS . 51540 1 191 . ILE . 51540 1 192 . THR . 51540 1 193 . ALA . 51540 1 194 . VAL . 51540 1 195 . LYS . 51540 1 196 . GLY . 51540 1 197 . ASP . 51540 1 198 . ALA . 51540 1 199 . LYS . 51540 1 200 . ILE . 51540 1 201 . PRO . 51540 1 202 . VAL . 51540 1 203 . ASP . 51540 1 204 . LYS . 51540 1 205 . ILE . 51540 1 206 . GLU . 51540 1 207 . LEU . 51540 1 208 . TYR . 51540 1 209 . MET . 51540 1 210 . ARG . 51540 1 211 . GLY . 51540 1 212 . LYS . 51540 1 213 . ALA . 51540 1 214 . SER . 51540 1 215 . GLY . 51540 1 216 . ASP . 51540 1 217 . LEU . 51540 1 218 . ASP . 51540 1 219 . SER . 51540 1 220 . LEU . 51540 1 221 . GLN . 51540 1 222 . ALA . 51540 1 223 . GLU . 51540 1 224 . TYR . 51540 1 225 . ASN . 51540 1 226 . SER . 51540 1 227 . LEU . 51540 1 228 . LYS . 51540 1 229 . ASP . 51540 1 230 . ALA . 51540 1 231 . ARG . 51540 1 232 . ILE . 51540 1 233 . SER . 51540 1 234 . SER . 51540 1 235 . GLN . 51540 1 236 . LYS . 51540 1 237 . GLU . 51540 1 238 . PHE . 51540 1 239 . ALA . 51540 1 240 . LYS . 51540 1 241 . ASP . 51540 1 242 . PRO . 51540 1 243 . ASN . 51540 1 244 . ASN . 51540 1 245 . ALA . 51540 1 246 . LYS . 51540 1 247 . ARG . 51540 1 248 . MET . 51540 1 249 . GLU . 51540 1 250 . VAL . 51540 1 251 . LEU . 51540 1 252 . GLU . 51540 1 253 . LYS . 51540 1 254 . GLN . 51540 1 255 . ILE . 51540 1 256 . HIS . 51540 1 257 . ASN . 51540 1 258 . ILE . 51540 1 259 . GLU . 51540 1 260 . ARG . 51540 1 261 . SER . 51540 1 262 . GLN . 51540 1 263 . ASP . 51540 1 264 . MET . 51540 1 265 . ALA . 51540 1 266 . ARG . 51540 1 267 . VAL . 51540 1 268 . LEU . 51540 1 269 . GLU . 51540 1 270 . GLN . 51540 1 271 . ALA . 51540 1 272 . GLY . 51540 1 273 . ILE . 51540 1 274 . VAL . 51540 1 275 . ASN . 51540 1 276 . THR . 51540 1 277 . ALA . 51540 1 278 . SER . 51540 1 279 . ASN . 51540 1 280 . ASN . 51540 1 281 . SER . 51540 1 282 . MET . 51540 1 283 . ILE . 51540 1 284 . MET . 51540 1 285 . ASP . 51540 1 286 . LYS . 51540 1 287 . LEU . 51540 1 288 . LEU . 51540 1 289 . ASP . 51540 1 290 . SER . 51540 1 291 . ALA . 51540 1 292 . GLN . 51540 1 293 . GLY . 51540 1 294 . ALA . 51540 1 295 . THR . 51540 1 296 . SER . 51540 1 297 . ALA . 51540 1 298 . ASN . 51540 1 299 . ARG . 51540 1 300 . LYS . 51540 1 301 . THR . 51540 1 302 . SER . 51540 1 303 . VAL . 51540 1 304 . VAL . 51540 1 305 . VAL . 51540 1 306 . SER . 51540 1 307 . GLY . 51540 1 308 . PRO . 51540 1 309 . ASN . 51540 1 310 . GLY . 51540 1 311 . ASN . 51540 1 312 . VAL . 51540 1 313 . ARG . 51540 1 314 . ILE . 51540 1 315 . TYR . 51540 1 316 . ALA . 51540 1 317 . THR . 51540 1 318 . TRP . 51540 1 319 . THR . 51540 1 320 . ILE . 51540 1 321 . LEU . 51540 1 322 . PRO . 51540 1 323 . ASP . 51540 1 324 . GLY . 51540 1 325 . THR . 51540 1 326 . LYS . 51540 1 327 . ARG . 51540 1 328 . LEU . 51540 1 329 . SER . 51540 1 330 . THR . 51540 1 331 . VAL . 51540 1 332 . ASN . 51540 1 333 . THR . 51540 1 334 . GLY . 51540 1 335 . THR . 51540 1 336 . PHE . 51540 1 337 . LYS . 51540 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . VAL 1 1 51540 1 . GLU 2 2 51540 1 . ASN 3 3 51540 1 . ASN 4 4 51540 1 . TYR 5 5 51540 1 . LEU 6 6 51540 1 . SER 7 7 51540 1 . VAL 8 8 51540 1 . SER 9 9 51540 1 . GLU 10 10 51540 1 . LYS 11 11 51540 1 . THR 12 12 51540 1 . GLU 13 13 51540 1 . LEU 14 14 51540 1 . GLU 15 15 51540 1 . ILE 16 16 51540 1 . ALA 17 17 51540 1 . LYS 18 18 51540 1 . GLN 19 19 51540 1 . LYS 20 20 51540 1 . LEU 21 21 51540 1 . LYS 22 22 51540 1 . ASN 23 23 51540 1 . SER 24 24 51540 1 . LYS 25 25 51540 1 . ASP 26 26 51540 1 . PRO 27 27 51540 1 . ALA 28 28 51540 1 . GLU 29 29 51540 1 . ARG 30 30 51540 1 . GLU 31 31 51540 1 . LYS 32 32 51540 1 . ALA 33 33 51540 1 . GLN 34 34 51540 1 . GLN 35 35 51540 1 . LYS 36 36 51540 1 . TYR 37 37 51540 1 . ASP 38 38 51540 1 . ALA 39 39 51540 1 . LEU 40 40 51540 1 . LEU 41 41 51540 1 . GLU 42 42 51540 1 . LYS 43 43 51540 1 . ASP 44 44 51540 1 . ILE 45 45 51540 1 . SER 46 46 51540 1 . SER 47 47 51540 1 . ASP 48 48 51540 1 . LYS 49 49 51540 1 . ALA 50 50 51540 1 . VAL 51 51 51540 1 . ILE 52 52 51540 1 . THR 53 53 51540 1 . ALA 54 54 51540 1 . CYS 55 55 51540 1 . SER 56 56 51540 1 . ASN 57 57 51540 1 . GLY 58 58 51540 1 . GLN 59 59 51540 1 . ALA 60 60 51540 1 . ALA 61 61 51540 1 . SER 62 62 51540 1 . ALA 63 63 51540 1 . ALA 64 64 51540 1 . CYS 65 65 51540 1 . ALA 66 66 51540 1 . GLY 67 67 51540 1 . GLU 68 68 51540 1 . ARG 69 69 51540 1 . LEU 70 70 51540 1 . LYS 71 71 51540 1 . VAL 72 72 51540 1 . ILE 73 73 51540 1 . ALA 74 74 51540 1 . ALA 75 75 51540 1 . LYS 76 76 51540 1 . GLY 77 77 51540 1 . GLY 78 78 51540 1 . TYR 79 79 51540 1 . GLU 80 80 51540 1 . THR 81 81 51540 1 . GLY 82 82 51540 1 . HIS 83 83 51540 1 . TYR 84 84 51540 1 . ASN 85 85 51540 1 . ASN 86 86 51540 1 . GLN 87 87 51540 1 . VAL 88 88 51540 1 . SER 89 89 51540 1 . ASP 90 90 51540 1 . MET 91 91 51540 1 . TYR 92 92 51540 1 . PRO 93 93 51540 1 . ASP 94 94 51540 1 . ALA 95 95 51540 1 . TYR 96 96 51540 1 . GLY 97 97 51540 1 . GLN 98 98 51540 1 . ILE 99 99 51540 1 . VAL 100 100 51540 1 . ASN 101 101 51540 1 . LEU 102 102 51540 1 . LEU 103 103 51540 1 . ASN 104 104 51540 1 . ILE 105 105 51540 1 . THR 106 106 51540 1 . SER 107 107 51540 1 . VAL 108 108 51540 1 . ASP 109 109 51540 1 . ALA 110 110 51540 1 . GLN 111 111 51540 1 . ASN 112 112 51540 1 . GLN 113 113 51540 1 . GLN 114 114 51540 1 . GLN 115 115 51540 1 . VAL 116 116 51540 1 . LYS 117 117 51540 1 . ASP 118 118 51540 1 . ALA 119 119 51540 1 . MET 120 120 51540 1 . VAL 121 121 51540 1 . ASN 122 122 51540 1 . TYR 123 123 51540 1 . ALA 124 124 51540 1 . MET 125 125 51540 1 . VAL 126 126 51540 1 . GLN 127 127 51540 1 . PHE 128 128 51540 1 . GLY 129 129 51540 1 . VAL 130 130 51540 1 . ASP 131 131 51540 1 . ARG 132 132 51540 1 . ALA 133 133 51540 1 . THR 134 134 51540 1 . ALA 135 135 51540 1 . GLN 136 136 51540 1 . ALA 137 137 51540 1 . TYR 138 138 51540 1 . VAL 139 139 51540 1 . GLU 140 140 51540 1 . THR 141 141 51540 1 . TYR 142 142 51540 1 . ASP 143 143 51540 1 . GLY 144 144 51540 1 . MET 145 145 51540 1 . LYS 146 146 51540 1 . VAL 147 147 51540 1 . VAL 148 148 51540 1 . ALA 149 149 51540 1 . ALA 150 150 51540 1 . SER 151 151 51540 1 . MET 152 152 51540 1 . ALA 153 153 51540 1 . PRO 154 154 51540 1 . VAL 155 155 51540 1 . ILE 156 156 51540 1 . GLY 157 157 51540 1 . ALA 158 158 51540 1 . ALA 159 159 51540 1 . ALA 160 160 51540 1 . ALA 161 161 51540 1 . SER 162 162 51540 1 . LYS 163 163 51540 1 . ILE 164 164 51540 1 . GLU 165 165 51540 1 . VAL 166 166 51540 1 . LEU 167 167 51540 1 . ALA 168 168 51540 1 . GLY 169 169 51540 1 . LYS 170 170 51540 1 . GLN 171 171 51540 1 . ARG 172 172 51540 1 . LEU 173 173 51540 1 . SER 174 174 51540 1 . ASN 175 175 51540 1 . SER 176 176 51540 1 . PHE 177 177 51540 1 . GLU 178 178 51540 1 . VAL 179 179 51540 1 . SER 180 180 51540 1 . SER 181 181 51540 1 . LEU 182 182 51540 1 . PRO 183 183 51540 1 . ASP 184 184 51540 1 . ALA 185 185 51540 1 . ASN 186 186 51540 1 . GLY 187 187 51540 1 . LYS 188 188 51540 1 . ASN 189 189 51540 1 . HIS 190 190 51540 1 . ILE 191 191 51540 1 . THR 192 192 51540 1 . ALA 193 193 51540 1 . VAL 194 194 51540 1 . LYS 195 195 51540 1 . GLY 196 196 51540 1 . ASP 197 197 51540 1 . ALA 198 198 51540 1 . LYS 199 199 51540 1 . ILE 200 200 51540 1 . PRO 201 201 51540 1 . VAL 202 202 51540 1 . ASP 203 203 51540 1 . LYS 204 204 51540 1 . ILE 205 205 51540 1 . GLU 206 206 51540 1 . LEU 207 207 51540 1 . TYR 208 208 51540 1 . MET 209 209 51540 1 . ARG 210 210 51540 1 . GLY 211 211 51540 1 . LYS 212 212 51540 1 . ALA 213 213 51540 1 . SER 214 214 51540 1 . GLY 215 215 51540 1 . ASP 216 216 51540 1 . LEU 217 217 51540 1 . ASP 218 218 51540 1 . SER 219 219 51540 1 . LEU 220 220 51540 1 . GLN 221 221 51540 1 . ALA 222 222 51540 1 . GLU 223 223 51540 1 . TYR 224 224 51540 1 . ASN 225 225 51540 1 . SER 226 226 51540 1 . LEU 227 227 51540 1 . LYS 228 228 51540 1 . ASP 229 229 51540 1 . ALA 230 230 51540 1 . ARG 231 231 51540 1 . ILE 232 232 51540 1 . SER 233 233 51540 1 . SER 234 234 51540 1 . GLN 235 235 51540 1 . LYS 236 236 51540 1 . GLU 237 237 51540 1 . PHE 238 238 51540 1 . ALA 239 239 51540 1 . LYS 240 240 51540 1 . ASP 241 241 51540 1 . PRO 242 242 51540 1 . ASN 243 243 51540 1 . ASN 244 244 51540 1 . ALA 245 245 51540 1 . LYS 246 246 51540 1 . ARG 247 247 51540 1 . MET 248 248 51540 1 . GLU 249 249 51540 1 . VAL 250 250 51540 1 . LEU 251 251 51540 1 . GLU 252 252 51540 1 . LYS 253 253 51540 1 . GLN 254 254 51540 1 . ILE 255 255 51540 1 . HIS 256 256 51540 1 . ASN 257 257 51540 1 . ILE 258 258 51540 1 . GLU 259 259 51540 1 . ARG 260 260 51540 1 . SER 261 261 51540 1 . GLN 262 262 51540 1 . ASP 263 263 51540 1 . MET 264 264 51540 1 . ALA 265 265 51540 1 . ARG 266 266 51540 1 . VAL 267 267 51540 1 . LEU 268 268 51540 1 . GLU 269 269 51540 1 . GLN 270 270 51540 1 . ALA 271 271 51540 1 . GLY 272 272 51540 1 . ILE 273 273 51540 1 . VAL 274 274 51540 1 . ASN 275 275 51540 1 . THR 276 276 51540 1 . ALA 277 277 51540 1 . SER 278 278 51540 1 . ASN 279 279 51540 1 . ASN 280 280 51540 1 . SER 281 281 51540 1 . MET 282 282 51540 1 . ILE 283 283 51540 1 . MET 284 284 51540 1 . ASP 285 285 51540 1 . LYS 286 286 51540 1 . LEU 287 287 51540 1 . LEU 288 288 51540 1 . ASP 289 289 51540 1 . SER 290 290 51540 1 . ALA 291 291 51540 1 . GLN 292 292 51540 1 . GLY 293 293 51540 1 . ALA 294 294 51540 1 . THR 295 295 51540 1 . SER 296 296 51540 1 . ALA 297 297 51540 1 . ASN 298 298 51540 1 . ARG 299 299 51540 1 . LYS 300 300 51540 1 . THR 301 301 51540 1 . SER 302 302 51540 1 . VAL 303 303 51540 1 . VAL 304 304 51540 1 . VAL 305 305 51540 1 . SER 306 306 51540 1 . GLY 307 307 51540 1 . PRO 308 308 51540 1 . ASN 309 309 51540 1 . GLY 310 310 51540 1 . ASN 311 311 51540 1 . VAL 312 312 51540 1 . ARG 313 313 51540 1 . ILE 314 314 51540 1 . TYR 315 315 51540 1 . ALA 316 316 51540 1 . THR 317 317 51540 1 . TRP 318 318 51540 1 . THR 319 319 51540 1 . ILE 320 320 51540 1 . LEU 321 321 51540 1 . PRO 322 322 51540 1 . ASP 323 323 51540 1 . GLY 324 324 51540 1 . THR 325 325 51540 1 . LYS 326 326 51540 1 . ARG 327 327 51540 1 . LEU 328 328 51540 1 . SER 329 329 51540 1 . THR 330 330 51540 1 . VAL 331 331 51540 1 . ASN 332 332 51540 1 . THR 333 333 51540 1 . GLY 334 334 51540 1 . THR 335 335 51540 1 . PHE 336 336 51540 1 . LYS 337 337 51540 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51540 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51540 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51540 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . various . . . 51540 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51540 _Sample.ID 1 _Sample.Name 'CdiA-CT EC3006' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'CdiA-CT EC3006' '[U-99% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 51540 1 2 NaPO4 'natural abundance' . . . . . . 50 . . mM . . . . 51540 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51540 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'CdiA-CT EC3006' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 51540 1 pH 6.5 . pH 51540 1 pressure 1 . atm 51540 1 temperature 298 . K 51540 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51540 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51540 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51540 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name nmr600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Oxford _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51540 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51540 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' CdiACT_EC3006_entry_dVEN . 'Time-domain (raw spectral data)' . . 51540 1 1 '2D 1H-15N HSQC' CdiACT_EC3006_entry_dVENNY . 'Time-domain (raw spectral data)' . . 51540 1 1 '2D 1H-15N HSQC' CdiACT_EC3006_entry_dVENN_0Cys . 'Time-domain (raw spectral data)' . . 51540 1 1 '2D 1H-15N HSQC' CdiACT_EC3006_entry_dVENN_20uM . 'Time-domain (raw spectral data)' . . 51540 1 1 '2D 1H-15N HSQC' CdiACT_EC3006_entry_dVENN_230uM . 'Time-domain (raw spectral data)' . . 51540 1 1 '2D 1H-15N HSQC' CdiACT_EC3006_entry_dVENN_Tyr5Ala . 'Time-domain (raw spectral data)' . . 51540 1 1 '2D 1H-15N HSQC' CdiACT_EC3006_full_dVEN . 'Time-domain (raw spectral data)' . . 51540 1 1 '2D 1H-15N HSQC' CdiACT_EC3006_full_dVENN . 'Time-domain (raw spectral data)' . . 51540 1 1 '2D 1H-15N HSQC' CdiACT_EC3006_toxindomain . 'Time-domain (raw spectral data)' . . 51540 1 1 '2D 1H-15N HSQC' CdiACT_Yint29909_entry_dVEN . 'Time-domain (raw spectral data)' . . 51540 1 1 '2D 1H-15N HSQC' CdiACT_Yint29909_entry_dVENN . 'Time-domain (raw spectral data)' . . 51540 1 stop_ save_