data_17844 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The assigned chemical shifts of disordered-IscU complexed with IscS ; _BMRB_accession_number 17844 _BMRB_flat_file_name bmr17844.str _Entry_type original _Submission_date 2011-08-09 _Accession_date 2011-08-09 _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 Kim 'Jin Hae' . . 2 Tonelli Marco . . 3 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 77 "13C chemical shifts" 77 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-28 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17836 IscU 17837 IscU stop_ _Original_release_date 2012-02-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Disordered form of the scaffold protein IscU is the substrate for iron-sulfur cluster assembly on cysteine desulfurase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22203963 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim 'Jin Hae' . . 2 Tonelli Marco . . 3 Markley John L. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 109 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 454 _Page_last 459 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name IscU:IscS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IscU $IscU IscS $IscS stop_ _System_molecular_weight 117400 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Sulfur transfer from L-cysteine to IscU' stop_ _Database_query_date . _Details Heterotetramer save_ ######################## # Monomeric polymers # ######################## save_IscU _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IscU _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Iron-sulfur cluster scaffolding protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MAYSEKVIDHYENPRNVGSF DNNDENVGSGMVGAPACGDV MKLQIKVNDEGIIEDARFKT YGCGSAIASSSLVTEWVKGK SLDEAQAIKNTDIAEELELP PVKIHCSILAEDAIKAAIAD YKSKREAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 TYR 4 4 SER 5 5 GLU 6 6 LYS 7 7 VAL 8 8 ILE 9 9 ASP 10 10 HIS 11 11 TYR 12 12 GLU 13 13 ASN 14 14 PRO 15 15 ARG 16 16 ASN 17 17 VAL 18 18 GLY 19 19 SER 20 20 PHE 21 21 ASP 22 22 ASN 23 23 ASN 24 24 ASP 25 25 GLU 26 26 ASN 27 27 VAL 28 28 GLY 29 29 SER 30 30 GLY 31 31 MET 32 32 VAL 33 33 GLY 34 34 ALA 35 35 PRO 36 36 ALA 37 37 CYS 38 38 GLY 39 39 ASP 40 40 VAL 41 41 MET 42 42 LYS 43 43 LEU 44 44 GLN 45 45 ILE 46 46 LYS 47 47 VAL 48 48 ASN 49 49 ASP 50 50 GLU 51 51 GLY 52 52 ILE 53 53 ILE 54 54 GLU 55 55 ASP 56 56 ALA 57 57 ARG 58 58 PHE 59 59 LYS 60 60 THR 61 61 TYR 62 62 GLY 63 63 CYS 64 64 GLY 65 65 SER 66 66 ALA 67 67 ILE 68 68 ALA 69 69 SER 70 70 SER 71 71 SER 72 72 LEU 73 73 VAL 74 74 THR 75 75 GLU 76 76 TRP 77 77 VAL 78 78 LYS 79 79 GLY 80 80 LYS 81 81 SER 82 82 LEU 83 83 ASP 84 84 GLU 85 85 ALA 86 86 GLN 87 87 ALA 88 88 ILE 89 89 LYS 90 90 ASN 91 91 THR 92 92 ASP 93 93 ILE 94 94 ALA 95 95 GLU 96 96 GLU 97 97 LEU 98 98 GLU 99 99 LEU 100 100 PRO 101 101 PRO 102 102 VAL 103 103 LYS 104 104 ILE 105 105 HIS 106 106 CYS 107 107 SER 108 108 ILE 109 109 LEU 110 110 ALA 111 111 GLU 112 112 ASP 113 113 ALA 114 114 ILE 115 115 LYS 116 116 ALA 117 117 ALA 118 118 ILE 119 119 ALA 120 120 ASP 121 121 TYR 122 122 LYS 123 123 SER 124 124 LYS 125 125 ARG 126 126 GLU 127 127 ALA 128 128 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 BMRB 15967 IscU(D39A) 100.00 128 99.22 99.22 5.74e-86 BMRB 16245 IscU 100.00 130 100.00 100.00 4.22e-87 BMRB 16603 IscU 100.00 128 99.22 99.22 5.74e-86 BMRB 17282 IscU 100.00 128 100.00 100.00 4.36e-87 BMRB 17836 IscU 100.00 128 100.00 100.00 4.36e-87 BMRB 17837 IscU 100.00 128 100.00 100.00 4.36e-87 BMRB 18359 IscU(D39V) 100.00 128 99.22 99.22 8.98e-86 BMRB 18360 IscU(E111A) 100.00 128 99.22 99.22 3.22e-86 BMRB 18361 IscU(N90A) 100.00 128 99.22 99.22 4.82e-86 BMRB 18362 IscU(S107A) 100.00 128 99.22 100.00 1.51e-86 BMRB 18381 IscU 100.00 128 100.00 100.00 4.36e-87 BMRB 18750 IscU 100.00 128 100.00 100.00 4.36e-87 BMRB 18754 IscU 100.00 128 100.00 100.00 4.36e-87 PDB 2KQK "Solution Structure Of Apo-Iscu(D39a)" 100.00 128 99.22 99.22 5.74e-86 PDB 2L4X "Solution Structure Of Apo-Iscu(Wt)" 100.00 128 100.00 100.00 4.36e-87 PDB 3LVL "Crystal Structure Of E.Coli Iscs-Iscu Complex" 99.22 129 100.00 100.00 4.87e-86 DBJ BAA16423 "scaffold protein [Escherichia coli str. K12 substr. W3110]" 100.00 128 100.00 100.00 4.36e-87 DBJ BAB36818 "NifU-like protein [Escherichia coli O157:H7 str. Sakai]" 100.00 128 100.00 100.00 4.36e-87 DBJ BAG78339 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 128 100.00 100.00 4.36e-87 DBJ BAH64655 "hypothetical protein KP1_4113 [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 100.00 128 97.66 100.00 4.93e-85 DBJ BAI26774 "scaffold protein IscU [Escherichia coli O26:H11 str. 11368]" 100.00 128 100.00 100.00 4.36e-87 EMBL CAD02745 "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 128 98.44 100.00 8.14e-86 EMBL CAP76981 "NifU-like protein [Escherichia coli LF82]" 100.00 128 99.22 99.22 2.64e-86 EMBL CAQ32902 "scaffold protein involved in iron-sulfur cluster assembly [Escherichia coli BL21(DE3)]" 100.00 128 100.00 100.00 4.36e-87 EMBL CAQ88187 "scaffold protein [Escherichia fergusonii ATCC 35469]" 100.00 128 100.00 100.00 4.36e-87 EMBL CAQ99420 "scaffold protein [Escherichia coli IAI1]" 100.00 128 100.00 100.00 4.36e-87 GB AAC75582 "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 128 100.00 100.00 4.36e-87 GB AAG57643 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 128 100.00 100.00 4.36e-87 GB AAL21436 "NifU homolog [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 128 98.44 100.00 8.14e-86 GB AAN44075 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 128 100.00 100.00 4.36e-87 GB AAN81505 "NifU-like protein [Escherichia coli CFT073]" 100.00 128 100.00 100.00 4.36e-87 PIR AE0824 "NifU-like protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 128 98.44 100.00 8.14e-86 REF NP_311422 "scaffold protein [Escherichia coli O157:H7 str. Sakai]" 100.00 128 100.00 100.00 4.36e-87 REF NP_417024 "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 128 100.00 100.00 4.36e-87 REF NP_457073 "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 128 98.44 100.00 8.14e-86 REF NP_461477 "iron-sulfur cluster assembly scaffold protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 128 98.44 100.00 8.14e-86 REF NP_708368 "scaffold protein [Shigella flexneri 2a str. 301]" 100.00 128 100.00 100.00 4.36e-87 SP P0ACD4 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 100.00 128 100.00 100.00 4.36e-87 SP P0ACD5 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 100.00 128 100.00 100.00 4.36e-87 SP P0ACD6 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 100.00 128 100.00 100.00 4.36e-87 SP P0ACD7 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 100.00 128 100.00 100.00 4.36e-87 stop_ save_ save_IscS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IscS _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Cysteine desulfurase' stop_ _Details . _Residue_count 404 _Mol_residue_sequence ; MKLPIYLDYSATTPVDPRVA EKMMQFMTMDGTFGNPASRS HRFGWQAEEAVDIARNQIAD LVGADPREIVFTSGATESDN LAIKGAANFYQKKGKHIITS KTEHKAVLDTCRQLEREGFE VTYLAPQRNGIIDLKELEAA MRDDTILVSIMHVNNEIGVV QDIAAIGEMCRARGIIYHVD ATQSVGKLPIDLSQLKVDLM SFSGHKIYGPKGIGALYVRR KPRVRIEAQMHGGGHERGMR SGTLPVHQIVGMGEAYRIAK EEMATEMERLRGLRNRLWNG IKDIEEVYLNGDLEHGAPNI LNVSFNYVEGESLIMALKDL AVSSGSACTSASLEPSYVLR ALGLNDELAHSSIRFSLGRF TTEEEIDYTIELVRKSIGRL RDLSPLWEMYKQGVDLNSIE WAHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LEU 4 PRO 5 ILE 6 TYR 7 LEU 8 ASP 9 TYR 10 SER 11 ALA 12 THR 13 THR 14 PRO 15 VAL 16 ASP 17 PRO 18 ARG 19 VAL 20 ALA 21 GLU 22 LYS 23 MET 24 MET 25 GLN 26 PHE 27 MET 28 THR 29 MET 30 ASP 31 GLY 32 THR 33 PHE 34 GLY 35 ASN 36 PRO 37 ALA 38 SER 39 ARG 40 SER 41 HIS 42 ARG 43 PHE 44 GLY 45 TRP 46 GLN 47 ALA 48 GLU 49 GLU 50 ALA 51 VAL 52 ASP 53 ILE 54 ALA 55 ARG 56 ASN 57 GLN 58 ILE 59 ALA 60 ASP 61 LEU 62 VAL 63 GLY 64 ALA 65 ASP 66 PRO 67 ARG 68 GLU 69 ILE 70 VAL 71 PHE 72 THR 73 SER 74 GLY 75 ALA 76 THR 77 GLU 78 SER 79 ASP 80 ASN 81 LEU 82 ALA 83 ILE 84 LYS 85 GLY 86 ALA 87 ALA 88 ASN 89 PHE 90 TYR 91 GLN 92 LYS 93 LYS 94 GLY 95 LYS 96 HIS 97 ILE 98 ILE 99 THR 100 SER 101 LYS 102 THR 103 GLU 104 HIS 105 LYS 106 ALA 107 VAL 108 LEU 109 ASP 110 THR 111 CYS 112 ARG 113 GLN 114 LEU 115 GLU 116 ARG 117 GLU 118 GLY 119 PHE 120 GLU 121 VAL 122 THR 123 TYR 124 LEU 125 ALA 126 PRO 127 GLN 128 ARG 129 ASN 130 GLY 131 ILE 132 ILE 133 ASP 134 LEU 135 LYS 136 GLU 137 LEU 138 GLU 139 ALA 140 ALA 141 MET 142 ARG 143 ASP 144 ASP 145 THR 146 ILE 147 LEU 148 VAL 149 SER 150 ILE 151 MET 152 HIS 153 VAL 154 ASN 155 ASN 156 GLU 157 ILE 158 GLY 159 VAL 160 VAL 161 GLN 162 ASP 163 ILE 164 ALA 165 ALA 166 ILE 167 GLY 168 GLU 169 MET 170 CYS 171 ARG 172 ALA 173 ARG 174 GLY 175 ILE 176 ILE 177 TYR 178 HIS 179 VAL 180 ASP 181 ALA 182 THR 183 GLN 184 SER 185 VAL 186 GLY 187 LYS 188 LEU 189 PRO 190 ILE 191 ASP 192 LEU 193 SER 194 GLN 195 LEU 196 LYS 197 VAL 198 ASP 199 LEU 200 MET 201 SER 202 PHE 203 SER 204 GLY 205 HIS 206 LYS 207 ILE 208 TYR 209 GLY 210 PRO 211 LYS 212 GLY 213 ILE 214 GLY 215 ALA 216 LEU 217 TYR 218 VAL 219 ARG 220 ARG 221 LYS 222 PRO 223 ARG 224 VAL 225 ARG 226 ILE 227 GLU 228 ALA 229 GLN 230 MET 231 HIS 232 GLY 233 GLY 234 GLY 235 HIS 236 GLU 237 ARG 238 GLY 239 MET 240 ARG 241 SER 242 GLY 243 THR 244 LEU 245 PRO 246 VAL 247 HIS 248 GLN 249 ILE 250 VAL 251 GLY 252 MET 253 GLY 254 GLU 255 ALA 256 TYR 257 ARG 258 ILE 259 ALA 260 LYS 261 GLU 262 GLU 263 MET 264 ALA 265 THR 266 GLU 267 MET 268 GLU 269 ARG 270 LEU 271 ARG 272 GLY 273 LEU 274 ARG 275 ASN 276 ARG 277 LEU 278 TRP 279 ASN 280 GLY 281 ILE 282 LYS 283 ASP 284 ILE 285 GLU 286 GLU 287 VAL 288 TYR 289 LEU 290 ASN 291 GLY 292 ASP 293 LEU 294 GLU 295 HIS 296 GLY 297 ALA 298 PRO 299 ASN 300 ILE 301 LEU 302 ASN 303 VAL 304 SER 305 PHE 306 ASN 307 TYR 308 VAL 309 GLU 310 GLY 311 GLU 312 SER 313 LEU 314 ILE 315 MET 316 ALA 317 LEU 318 LYS 319 ASP 320 LEU 321 ALA 322 VAL 323 SER 324 SER 325 GLY 326 SER 327 ALA 328 CYS 329 THR 330 SER 331 ALA 332 SER 333 LEU 334 GLU 335 PRO 336 SER 337 TYR 338 VAL 339 LEU 340 ARG 341 ALA 342 LEU 343 GLY 344 LEU 345 ASN 346 ASP 347 GLU 348 LEU 349 ALA 350 HIS 351 SER 352 SER 353 ILE 354 ARG 355 PHE 356 SER 357 LEU 358 GLY 359 ARG 360 PHE 361 THR 362 THR 363 GLU 364 GLU 365 GLU 366 ILE 367 ASP 368 TYR 369 THR 370 ILE 371 GLU 372 LEU 373 VAL 374 ARG 375 LYS 376 SER 377 ILE 378 GLY 379 ARG 380 LEU 381 ARG 382 ASP 383 LEU 384 SER 385 PRO 386 LEU 387 TRP 388 GLU 389 MET 390 TYR 391 LYS 392 GLN 393 GLY 394 VAL 395 ASP 396 LEU 397 ASN 398 SER 399 ILE 400 GLU 401 TRP 402 ALA 403 HIS 404 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 1P3W "X-Ray Crystal Structure Of E. Coli Iscs" 100.00 404 100.00 100.00 0.00e+00 PDB 3LVJ "Crystal Structure Of E.Coli Iscs-Tusa Complex (Form 1)" 100.00 423 100.00 100.00 0.00e+00 PDB 3LVK "Crystal Structure Of E.Coli Iscs-Tusa Complex (Form 2)" 100.00 423 100.00 100.00 0.00e+00 PDB 3LVL "Crystal Structure Of E.Coli Iscs-Iscu Complex" 100.00 423 100.00 100.00 0.00e+00 PDB 3LVM "Crystal Structure Of E.Coli Iscs" 100.00 423 100.00 100.00 0.00e+00 DBJ BAA16424 "cysteine desulfurase (tRNA sulfurtransferase), PLP-dependent [Escherichia coli str. K-12 substr. W3110]" 100.00 404 100.00 100.00 0.00e+00 DBJ BAB36819 "cysteine desulfurase [Escherichia coli O157:H7 str. Sakai]" 100.00 412 100.00 100.00 0.00e+00 DBJ BAG78340 "putative aminotransferase [Escherichia coli SE11]" 100.00 404 100.00 100.00 0.00e+00 DBJ BAI26775 "cysteine desulfurase (tRNA sulfurtransferase), PLP-dependent [Escherichia coli O26:H11 str. 11368]" 100.00 404 100.00 100.00 0.00e+00 DBJ BAI31804 "cysteine desulfurase (tRNA sulfurtransferase), PLP-dependent [Escherichia coli O103:H2 str. 12009]" 100.00 404 99.75 100.00 0.00e+00 EMBL CAD02746 "putative L-cysteine desulfurase [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 404 97.03 98.76 0.00e+00 EMBL CAP76982 "cysteine desulfurase (tRNA sulfurtransferase), PLP-dependent [Escherichia coli LF82]" 100.00 404 100.00 100.00 0.00e+00 EMBL CAQ32903 "cysteine desulfurase monomer, subunit of cysteine desulfurase [Escherichia coli BL21(DE3)]" 100.00 404 100.00 100.00 0.00e+00 EMBL CAQ88186 "cysteine desulfurase (tRNA sulfurtransferase), PLP-dependent [Escherichia fergusonii ATCC 35469]" 100.00 404 99.75 100.00 0.00e+00 EMBL CAQ99421 "cysteine desulfurase (tRNA sulfurtransferase), PLP-dependent [Escherichia coli IAI1]" 100.00 404 100.00 100.00 0.00e+00 GB AAG57644 "putative aminotransferase [Escherichia coli O157:H7 str. EDL933]" 100.00 412 100.00 100.00 0.00e+00 GB AAL21437 "putative aminotransferase class-V [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 404 97.28 98.76 0.00e+00 GB AAN44076 "putative aminotransferase [Shigella flexneri 2a str. 301]" 100.00 404 100.00 100.00 0.00e+00 GB AAN81506 "Cysteine desulfurase [Escherichia coli CFT073]" 100.00 412 100.00 100.00 0.00e+00 GB AAO68037 "putative L-cysteine desulfurase [Salmonella enterica subsp. enterica serovar Typhi str. Ty2]" 100.00 404 97.03 98.76 0.00e+00 PIR A65030 "probable iron-sulfur cofactor synthesis protein b2530 - Escherichia coli (strain K-12)" 100.00 412 100.00 100.00 0.00e+00 PIR AF0824 "probable L-cysteine desulfurase STY2789 [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 404 97.03 98.76 0.00e+00 PIR D91053 "cysteine desulfurase [imported] - Escherichia coli (strain O157:H7, substrain RIMD 0509952)" 100.00 412 100.00 100.00 0.00e+00 PIR H85897 "probable aminotransferase yfhO [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" 100.00 412 100.00 100.00 0.00e+00 REF NP_289087 "cysteine desulfurase [Escherichia coli O157:H7 str. EDL933]" 100.00 412 100.00 100.00 0.00e+00 REF NP_311423 "cysteine desulfurase [Escherichia coli O157:H7 str. Sakai]" 100.00 404 100.00 100.00 0.00e+00 REF NP_457074 "L-cysteine desulfurase [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 404 97.03 98.76 0.00e+00 REF NP_461478 "cysteine desulfurase [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 404 97.28 98.76 0.00e+00 REF NP_708369 "cysteine desulfurase [Shigella flexneri 2a str. 301]" 100.00 404 100.00 100.00 0.00e+00 SP A7ZPX4 "RecName: Full=Cysteine desulfurase IscS [Escherichia coli E24377A]" 100.00 404 100.00 100.00 0.00e+00 SP A8A336 "RecName: Full=Cysteine desulfurase IscS [Escherichia coli HS]" 100.00 404 100.00 100.00 0.00e+00 SP A9MHJ4 "RecName: Full=Cysteine desulfurase IscS [Salmonella enterica subsp. arizonae serovar 62:z4,z23:-]" 100.00 404 97.03 98.51 0.00e+00 SP A9N1X5 "RecName: Full=Cysteine desulfurase IscS [Salmonella enterica subsp. enterica serovar Paratyphi B str. SPB7]" 100.00 404 97.28 98.76 0.00e+00 SP B1IWD1 "RecName: Full=Cysteine desulfurase IscS [Escherichia coli ATCC 8739]" 100.00 404 100.00 100.00 0.00e+00 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 _Gene_mnemonic $IscU 'E. coli' 562 Bacteria . Escherichia coli BL21 iscu $IscS 'E. coli' 562 Bacteria . Escherichia coli . iscs 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 $IscU 'recombinant technology' . Escherichia coli BL21 pTrc99a $IscS 'recombinant technology' . Escherichia coli Rossetta(DE3)pLysS pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_IscU:IscS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IscU 1 mM '[U-13C; U-15N]' $IscS 1.5 mM 'natural abundance' TRIS 50 mM 'natural abundance' DTT 5 mM 'natural abundance' DSS 0.7 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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 $IscU:IscS save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $IscU:IscS 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' . . M pH 7.5 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 HNCO' stop_ loop_ _Sample_label $IscU:IscS stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name IscU _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 4 4 SER C C 173.763 0.300 1 2 5 5 GLU H H 8.363 0.030 1 3 5 5 GLU C C 176.057 0.300 1 4 5 5 GLU N N 123.127 0.300 1 5 6 6 LYS H H 8.245 0.030 1 6 6 6 LYS C C 176.206 0.300 1 7 6 6 LYS N N 122.196 0.300 1 8 7 7 VAL H H 8.173 0.030 1 9 7 7 VAL C C 175.948 0.300 1 10 7 7 VAL N N 123.121 0.300 1 11 8 8 ILE H H 8.210 0.030 1 12 8 8 ILE C C 175.511 0.300 1 13 8 8 ILE N N 125.073 0.300 1 14 9 9 ASP H H 8.269 0.030 1 15 9 9 ASP C C 175.686 0.300 1 16 9 9 ASP N N 124.433 0.300 1 17 10 10 HIS H H 8.120 0.030 1 18 10 10 HIS C C 174.770 0.300 1 19 10 10 HIS N N 119.913 0.300 1 20 11 11 TYR H H 8.098 0.030 1 21 11 11 TYR C C 175.362 0.300 1 22 11 11 TYR N N 121.513 0.300 1 23 12 12 GLU H H 8.147 0.030 1 24 12 12 GLU C C 175.363 0.300 1 25 12 12 GLU N N 122.546 0.300 1 26 13 13 ASN H H 8.336 0.030 1 27 13 13 ASN N N 120.873 0.300 1 28 14 14 PRO C C 176.936 0.300 1 29 15 15 ARG H H 8.312 0.030 1 30 15 15 ARG C C 176.083 0.300 1 31 15 15 ARG N N 120.020 0.300 1 32 16 16 ASN H H 8.319 0.030 1 33 16 16 ASN N N 119.414 0.300 1 34 17 17 VAL C C 176.499 0.300 1 35 18 18 GLY H H 8.430 0.030 1 36 18 18 GLY C C 173.859 0.300 1 37 18 18 GLY N N 112.127 0.300 1 38 19 19 SER H H 8.017 0.030 1 39 19 19 SER C C 174.165 0.300 1 40 19 19 SER N N 115.288 0.300 1 41 20 20 PHE H H 8.285 0.030 1 42 20 20 PHE C C 175.285 0.300 1 43 20 20 PHE N N 121.844 0.300 1 44 21 21 ASP H H 8.259 0.030 1 45 21 21 ASP C C 175.640 0.300 1 46 21 21 ASP N N 121.422 0.300 1 47 22 22 ASN H H 8.281 0.030 1 48 22 22 ASN C C 174.973 0.300 1 49 22 22 ASN N N 119.041 0.300 1 50 23 23 ASN H H 8.442 0.030 1 51 23 23 ASN C C 175.012 0.300 1 52 23 23 ASN N N 119.294 0.300 1 53 24 24 ASP H H 8.278 0.030 1 54 24 24 ASP C C 176.466 0.300 1 55 24 24 ASP N N 120.670 0.300 1 56 25 25 GLU H H 8.360 0.030 1 57 25 25 GLU C C 176.437 0.300 1 58 25 25 GLU N N 120.841 0.300 1 59 26 26 ASN H H 8.428 0.030 1 60 26 26 ASN C C 175.376 0.300 1 61 26 26 ASN N N 119.104 0.300 1 62 27 27 VAL H H 7.986 0.030 1 63 27 27 VAL C C 176.815 0.300 1 64 27 27 VAL N N 119.889 0.300 1 65 28 28 GLY H H 8.444 0.030 1 66 28 28 GLY C C 174.421 0.300 1 67 28 28 GLY N N 111.902 0.300 1 68 29 29 SER H H 8.225 0.030 1 69 29 29 SER C C 175.228 0.300 1 70 29 29 SER N N 115.687 0.300 1 71 30 30 GLY H H 8.470 0.030 1 72 30 30 GLY C C 174.032 0.300 1 73 30 30 GLY N N 110.690 0.300 1 74 31 31 MET H H 8.127 0.030 1 75 31 31 MET C C 176.200 0.300 1 76 31 31 MET N N 119.833 0.300 1 77 32 32 VAL H H 8.168 0.030 1 78 32 32 VAL C C 176.531 0.300 1 79 32 32 VAL N N 121.783 0.300 1 80 33 33 GLY H H 8.459 0.030 1 81 33 33 GLY C C 173.251 0.300 1 82 33 33 GLY N N 112.907 0.300 1 83 34 34 ALA H H 8.068 0.030 1 84 34 34 ALA N N 124.761 0.300 1 85 35 35 PRO C C 176.732 0.300 1 86 36 36 ALA H H 8.459 0.030 1 87 36 36 ALA C C 177.750 0.300 1 88 36 36 ALA N N 124.544 0.300 1 89 37 37 CYS H H 8.328 0.030 1 90 37 37 CYS C C 175.039 0.300 1 91 37 37 CYS N N 118.367 0.300 1 92 38 38 GLY H H 8.414 0.030 1 93 38 38 GLY C C 173.746 0.300 1 94 38 38 GLY N N 111.270 0.300 1 95 39 39 ASP H H 8.202 0.030 1 96 39 39 ASP C C 176.687 0.300 1 97 39 39 ASP N N 120.780 0.300 1 98 40 40 VAL H H 8.061 0.030 1 99 40 40 VAL C C 176.574 0.300 1 100 40 40 VAL N N 120.120 0.300 1 101 41 41 MET H H 8.329 0.030 1 102 41 41 MET C C 176.462 0.300 1 103 41 41 MET N N 122.434 0.300 1 104 42 42 LYS H H 8.092 0.030 1 105 42 42 LYS C C 176.388 0.300 1 106 42 42 LYS N N 121.904 0.300 1 107 43 43 LEU H H 8.055 0.030 1 108 43 43 LEU N N 122.452 0.300 1 109 44 44 GLN C C 175.548 0.300 1 110 45 45 ILE H H 8.072 0.030 1 111 45 45 ILE C C 175.773 0.300 1 112 45 45 ILE N N 122.446 0.300 1 113 46 46 LYS H H 8.389 0.030 1 114 46 46 LYS N N 126.279 0.300 1 115 47 47 VAL C C 175.786 0.300 1 116 48 48 ASN H H 8.502 0.030 1 117 48 48 ASN N N 122.383 0.300 1 118 50 50 GLU C C 176.982 0.300 1 119 51 51 GLY H H 8.369 0.030 1 120 51 51 GLY C C 173.908 0.300 1 121 51 51 GLY N N 109.100 0.300 1 122 52 52 ILE H H 7.852 0.030 1 123 52 52 ILE C C 176.187 0.300 1 124 52 52 ILE N N 120.280 0.300 1 125 53 53 ILE H H 8.230 0.030 1 126 53 53 ILE C C 176.158 0.300 1 127 53 53 ILE N N 125.755 0.300 1 128 54 54 GLU H H 8.498 0.030 1 129 54 54 GLU C C 175.925 0.300 1 130 54 54 GLU N N 125.979 0.300 1 131 55 55 ASP H H 8.314 0.030 1 132 55 55 ASP C C 176.384 0.300 1 133 55 55 ASP N N 122.137 0.300 1 134 56 56 ALA H H 8.371 0.030 1 135 56 56 ALA C C 178.424 0.300 1 136 56 56 ALA N N 125.651 0.300 1 137 57 57 ARG H H 8.221 0.030 1 138 57 57 ARG C C 176.760 0.300 1 139 57 57 ARG N N 118.288 0.300 1 140 58 58 PHE H H 7.902 0.030 1 141 58 58 PHE N N 118.369 0.300 1 142 71 71 SER C C 174.320 0.300 1 143 72 72 LEU H H 8.114 0.030 1 144 72 72 LEU N N 123.704 0.300 1 145 73 73 VAL C C 176.304 0.300 1 146 74 74 THR H H 8.072 0.030 1 147 74 74 THR C C 174.471 0.300 1 148 74 74 THR N N 117.424 0.300 1 149 75 75 GLU H H 8.235 0.030 1 150 75 75 GLU C C 176.014 0.300 1 151 75 75 GLU N N 122.795 0.300 1 152 76 76 TRP H H 8.153 0.030 1 153 76 76 TRP C C 176.199 0.300 1 154 76 76 TRP N N 122.700 0.300 1 155 77 77 VAL H H 7.851 0.030 1 156 77 77 VAL N N 121.951 0.300 1 157 78 78 LYS C C 177.102 0.300 1 158 79 79 GLY H H 8.339 0.030 1 159 79 79 GLY N N 110.157 0.300 1 160 80 80 LYS C C 176.613 0.300 1 161 81 81 SER H H 8.377 0.030 1 162 81 81 SER C C 174.719 0.300 1 163 81 81 SER N N 117.317 0.300 1 164 82 82 LEU H H 8.362 0.030 1 165 82 82 LEU C C 177.326 0.300 1 166 82 82 LEU N N 124.203 0.300 1 167 83 83 ASP H H 8.225 0.030 1 168 83 83 ASP C C 176.717 0.300 1 169 83 83 ASP N N 120.388 0.300 1 170 84 84 GLU H H 8.234 0.030 1 171 84 84 GLU C C 176.757 0.300 1 172 84 84 GLU N N 121.445 0.300 1 173 85 85 ALA H H 8.232 0.030 1 174 85 85 ALA C C 178.145 0.300 1 175 85 85 ALA N N 123.782 0.300 1 176 86 86 GLN H H 8.109 0.030 1 177 86 86 GLN C C 175.831 0.300 1 178 86 86 GLN N N 118.247 0.300 1 179 87 87 ALA H H 8.092 0.030 1 180 87 87 ALA C C 177.703 0.300 1 181 87 87 ALA N N 124.534 0.300 1 182 88 88 ILE H H 8.009 0.030 1 183 88 88 ILE C C 176.224 0.300 1 184 88 88 ILE N N 119.948 0.300 1 185 89 89 LYS H H 8.292 0.030 1 186 89 89 LYS N N 125.471 0.300 1 187 90 90 ASN C C 175.461 0.300 1 188 91 91 THR H H 8.114 0.030 1 189 91 91 THR C C 174.220 0.300 1 190 91 91 THR N N 113.982 0.300 1 191 92 92 ASP H H 8.332 0.030 1 192 92 92 ASP C C 176.050 0.300 1 193 92 92 ASP N N 122.869 0.300 1 194 93 93 ILE H H 7.946 0.030 1 195 93 93 ILE C C 175.829 0.300 1 196 93 93 ILE N N 120.657 0.300 1 197 94 94 ALA H H 8.317 0.030 1 198 94 94 ALA C C 177.669 0.300 1 199 94 94 ALA N N 128.259 0.300 1 200 95 95 GLU H H 8.309 0.030 1 201 95 95 GLU C C 176.491 0.300 1 202 95 95 GLU N N 120.436 0.300 1 203 96 96 GLU H H 8.393 0.030 1 204 96 96 GLU N N 121.835 0.300 1 205 101 101 PRO C C 176.860 0.300 1 206 102 102 VAL H H 8.128 0.030 1 207 102 102 VAL C C 175.990 0.300 1 208 102 102 VAL N N 120.273 0.300 1 209 103 103 LYS H H 8.323 0.030 1 210 103 103 LYS N N 125.661 0.300 1 211 107 107 SER C C 174.323 0.300 1 212 108 108 ILE H H 8.161 0.030 1 213 108 108 ILE N N 122.891 0.300 1 214 109 109 LEU C C 177.131 0.300 1 215 110 110 ALA H H 8.267 0.030 1 216 110 110 ALA C C 178.155 0.300 1 217 110 110 ALA N N 125.209 0.300 1 218 111 111 GLU H H 8.453 0.030 1 219 111 111 GLU C C 176.785 0.300 1 220 111 111 GLU N N 119.673 0.300 1 221 112 112 ASP H H 8.218 0.030 1 222 112 112 ASP C C 176.500 0.300 1 223 112 112 ASP N N 120.218 0.300 1 224 113 113 ALA H H 7.984 0.030 1 225 113 113 ALA C C 178.323 0.300 1 226 113 113 ALA N N 123.714 0.300 1 227 114 114 ILE H H 7.928 0.030 1 228 114 114 ILE N N 119.361 0.300 1 229 127 127 ALA C C 176.448 0.300 1 230 128 128 LYS H H 7.856 0.030 1 231 128 128 LYS N N 126.113 0.300 1 stop_ save_