data_17118 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformation of Pseudoazurin in the 152 kDa Electron Transfer Complex with Nitrite Reductase Determined by Paramagnetic NMR ; _BMRB_accession_number 17118 _BMRB_flat_file_name bmr17118.str _Entry_type original _Submission_date 2010-08-11 _Accession_date 2010-08-11 _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 Vlasie Monica D. . 2 Fernandez-Busnadiego Ruben . . 3 Prudencio Miguel . . 4 Ubbink Marcellus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count chemical_rates 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-10 original author . stop_ _Original_release_date 2010-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformation of Pseudoazurin in the 152 kDa Electron Transfer Complex with Nitrite Reductase Determined by Paramagnetic NMR' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18083191 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vlasie Monica D. . 2 Fernandez-Busnadiego Ruben . . 3 Prudencio Miguel . . 4 Ubbink Marcellus . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 375 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1405 _Page_last 1415 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PAZ/ZN/NiR complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PAZ $PAZ NiR $NiR ZN $ZN 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_PAZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PAZ _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; ENIEVHMLNKGAEGAMVFEP AYIKANPGDTVTFIPVDKGH NVESIKDMIPEGAEKFKSKI NENYVLTVTQPGAYLVKCTP HYAMGMIALIAVGDSPANLD QIVSAKKPKIVQERLEKVIA SAK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ASN 3 ILE 4 GLU 5 VAL 6 HIS 7 MET 8 LEU 9 ASN 10 LYS 11 GLY 12 ALA 13 GLU 14 GLY 15 ALA 16 MET 17 VAL 18 PHE 19 GLU 20 PRO 21 ALA 22 TYR 23 ILE 24 LYS 25 ALA 26 ASN 27 PRO 28 GLY 29 ASP 30 THR 31 VAL 32 THR 33 PHE 34 ILE 35 PRO 36 VAL 37 ASP 38 LYS 39 GLY 40 HIS 41 ASN 42 VAL 43 GLU 44 SER 45 ILE 46 LYS 47 ASP 48 MET 49 ILE 50 PRO 51 GLU 52 GLY 53 ALA 54 GLU 55 LYS 56 PHE 57 LYS 58 SER 59 LYS 60 ILE 61 ASN 62 GLU 63 ASN 64 TYR 65 VAL 66 LEU 67 THR 68 VAL 69 THR 70 GLN 71 PRO 72 GLY 73 ALA 74 TYR 75 LEU 76 VAL 77 LYS 78 CYS 79 THR 80 PRO 81 HIS 82 TYR 83 ALA 84 MET 85 GLY 86 MET 87 ILE 88 ALA 89 LEU 90 ILE 91 ALA 92 VAL 93 GLY 94 ASP 95 SER 96 PRO 97 ALA 98 ASN 99 LEU 100 ASP 101 GLN 102 ILE 103 VAL 104 SER 105 ALA 106 LYS 107 LYS 108 PRO 109 LYS 110 ILE 111 VAL 112 GLN 113 GLU 114 ARG 115 LEU 116 GLU 117 LYS 118 VAL 119 ILE 120 ALA 121 SER 122 ALA 123 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 1PAZ "Refinement Of The Structure Of Pseudoazurin From Alcaligenes Faecalis S-6 At 1.55 Angstroms Resolution" 100.00 123 100.00 100.00 1.14e-82 PDB 1PY0 "Crystal Structure Of E51cE54C PSAZ FROM A.FAECALIS WITH Clanp Probe" 100.00 125 98.37 98.37 2.07e-80 PDB 1PZA "The Crystal Structures Of Reduced Pseudoazurin From Alcaligenes Faecalis S-6 At Two Ph Values" 100.00 123 100.00 100.00 1.14e-82 PDB 1PZB "The Crystal Structures Of Reduced Pseudoazurin From Alcaligenes Faecalis S-6 At Two Ph Values" 100.00 123 100.00 100.00 1.14e-82 PDB 1PZC "Apo-Pseudoazurin (Metal Free Protein)" 100.00 123 100.00 100.00 1.14e-82 PDB 2P80 "Solution Structure Of The Complex Between Nitrite Reductase And Pseudoazurin From A. Faecalis" 100.00 123 100.00 100.00 1.14e-82 PDB 3NYK "The Structure Of Cobalt-Substituted Pseudoazurin From Alcaligenes Faecalis" 100.00 123 100.00 100.00 1.14e-82 PDB 3PAZ "Reduced Native Pseudoazurin From A. Faecalis" 100.00 123 100.00 100.00 1.14e-82 PDB 4PAZ "Oxidized Mutant P80a Pseudoazurin From A. Faecalis" 100.00 123 99.19 99.19 1.06e-81 PDB 4RH4 "Zinc-substituted Pseudoazurin Solved By S/zn-sad Phasing" 100.00 123 100.00 100.00 1.14e-82 PDB 5PAZ "Reduced Mutant P80a Pseudoazurin From A. Faecalis" 100.00 123 99.19 99.19 1.06e-81 PDB 6PAZ "Oxidized Mutant P80i Pseudoazurin From A. Faecalis" 100.00 123 99.19 99.19 3.04e-81 PDB 7PAZ "Reduced Mutant P80i Pseudoazurin From A. Faecalis" 100.00 123 99.19 99.19 3.04e-81 PDB 8PAZ "Oxidized Native Pseudoazurin From A. Faecalis" 100.00 123 100.00 100.00 1.14e-82 GB AAA21955 "blue copper protein precursor [Alcaligenes faecalis]" 100.00 146 100.00 100.00 6.92e-83 GB ABS15608 "pseudoazurin [Ochrobactrum anthropi ATCC 49188]" 100.00 146 100.00 100.00 6.92e-83 GB AIK42710 "pseudoazurin [Ochrobactrum anthropi]" 100.00 146 100.00 100.00 6.92e-83 GB EXL05187 "pseudoazurin [Ochrobactrum anthropi]" 100.00 146 100.00 100.00 6.92e-83 GB KIU70478 "pseudoazurin [Ochrobactrum anthropi]" 100.00 146 99.19 99.19 7.39e-82 PRF 1204196A "protein,blue Cu" 100.00 123 100.00 100.00 1.14e-82 REF WP_010660860 "MULTISPECIES: pseudoazurin [Ochrobactrum]" 100.00 146 100.00 100.00 6.92e-83 REF WP_043061611 "pseudoazurin [Ochrobactrum anthropi]" 100.00 146 99.19 99.19 7.39e-82 SP P04377 "RecName: Full=Pseudoazurin; AltName: Full=Blue copper protein; AltName: Full=Cupredoxin; Flags: Precursor" 100.00 146 100.00 100.00 6.92e-83 stop_ save_ save_NiR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NiR _Molecular_mass . _Mol_thiol_state 'not reported' _Details . _Residue_count 376 _Mol_residue_sequence ; MAEQMQISRRTILAGAALAG ALAPVLATTSAWGQGAVRKA TAAEIAALPRQKVELVDPPF VHAHSQVAEGGPKVVEFTMV IEEKKIVIDDAGTEVHAMAF NGTVPGPLMVVHQDDYLELT LINPETNTLMHNIDFHAATG ALGGGGLTEINPGEKTILRF KATKPGVFVYHCAPPGMVPW HVVSGMNGAIMVLPREGLHD GKGKALTYDKIYYVGEQDFY VPRDENGKYKKYEAPGDAYE DTVKVMRTLTPTHVVFNGAV GALTGDKAMTAAVGEKVLIV HSQANRDTRPHLIGGHGDYV WATGKFNTPPDVDQETWFIP GGAAGAAFYTFQQPGIYAYV NHNLIEAFELGAAAHFKVTG EWNDDLMTSVLAPSGT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 GLN 5 MET 6 GLN 7 ILE 8 SER 9 ARG 10 ARG 11 THR 12 ILE 13 LEU 14 ALA 15 GLY 16 ALA 17 ALA 18 LEU 19 ALA 20 GLY 21 ALA 22 LEU 23 ALA 24 PRO 25 VAL 26 LEU 27 ALA 28 THR 29 THR 30 SER 31 ALA 32 TRP 33 GLY 34 GLN 35 GLY 36 ALA 37 VAL 38 ARG 39 LYS 40 ALA 41 THR 42 ALA 43 ALA 44 GLU 45 ILE 46 ALA 47 ALA 48 LEU 49 PRO 50 ARG 51 GLN 52 LYS 53 VAL 54 GLU 55 LEU 56 VAL 57 ASP 58 PRO 59 PRO 60 PHE 61 VAL 62 HIS 63 ALA 64 HIS 65 SER 66 GLN 67 VAL 68 ALA 69 GLU 70 GLY 71 GLY 72 PRO 73 LYS 74 VAL 75 VAL 76 GLU 77 PHE 78 THR 79 MET 80 VAL 81 ILE 82 GLU 83 GLU 84 LYS 85 LYS 86 ILE 87 VAL 88 ILE 89 ASP 90 ASP 91 ALA 92 GLY 93 THR 94 GLU 95 VAL 96 HIS 97 ALA 98 MET 99 ALA 100 PHE 101 ASN 102 GLY 103 THR 104 VAL 105 PRO 106 GLY 107 PRO 108 LEU 109 MET 110 VAL 111 VAL 112 HIS 113 GLN 114 ASP 115 ASP 116 TYR 117 LEU 118 GLU 119 LEU 120 THR 121 LEU 122 ILE 123 ASN 124 PRO 125 GLU 126 THR 127 ASN 128 THR 129 LEU 130 MET 131 HIS 132 ASN 133 ILE 134 ASP 135 PHE 136 HIS 137 ALA 138 ALA 139 THR 140 GLY 141 ALA 142 LEU 143 GLY 144 GLY 145 GLY 146 GLY 147 LEU 148 THR 149 GLU 150 ILE 151 ASN 152 PRO 153 GLY 154 GLU 155 LYS 156 THR 157 ILE 158 LEU 159 ARG 160 PHE 161 LYS 162 ALA 163 THR 164 LYS 165 PRO 166 GLY 167 VAL 168 PHE 169 VAL 170 TYR 171 HIS 172 CYS 173 ALA 174 PRO 175 PRO 176 GLY 177 MET 178 VAL 179 PRO 180 TRP 181 HIS 182 VAL 183 VAL 184 SER 185 GLY 186 MET 187 ASN 188 GLY 189 ALA 190 ILE 191 MET 192 VAL 193 LEU 194 PRO 195 ARG 196 GLU 197 GLY 198 LEU 199 HIS 200 ASP 201 GLY 202 LYS 203 GLY 204 LYS 205 ALA 206 LEU 207 THR 208 TYR 209 ASP 210 LYS 211 ILE 212 TYR 213 TYR 214 VAL 215 GLY 216 GLU 217 GLN 218 ASP 219 PHE 220 TYR 221 VAL 222 PRO 223 ARG 224 ASP 225 GLU 226 ASN 227 GLY 228 LYS 229 TYR 230 LYS 231 LYS 232 TYR 233 GLU 234 ALA 235 PRO 236 GLY 237 ASP 238 ALA 239 TYR 240 GLU 241 ASP 242 THR 243 VAL 244 LYS 245 VAL 246 MET 247 ARG 248 THR 249 LEU 250 THR 251 PRO 252 THR 253 HIS 254 VAL 255 VAL 256 PHE 257 ASN 258 GLY 259 ALA 260 VAL 261 GLY 262 ALA 263 LEU 264 THR 265 GLY 266 ASP 267 LYS 268 ALA 269 MET 270 THR 271 ALA 272 ALA 273 VAL 274 GLY 275 GLU 276 LYS 277 VAL 278 LEU 279 ILE 280 VAL 281 HIS 282 SER 283 GLN 284 ALA 285 ASN 286 ARG 287 ASP 288 THR 289 ARG 290 PRO 291 HIS 292 LEU 293 ILE 294 GLY 295 GLY 296 HIS 297 GLY 298 ASP 299 TYR 300 VAL 301 TRP 302 ALA 303 THR 304 GLY 305 LYS 306 PHE 307 ASN 308 THR 309 PRO 310 PRO 311 ASP 312 VAL 313 ASP 314 GLN 315 GLU 316 THR 317 TRP 318 PHE 319 ILE 320 PRO 321 GLY 322 GLY 323 ALA 324 ALA 325 GLY 326 ALA 327 ALA 328 PHE 329 TYR 330 THR 331 PHE 332 GLN 333 GLN 334 PRO 335 GLY 336 ILE 337 TYR 338 ALA 339 TYR 340 VAL 341 ASN 342 HIS 343 ASN 344 LEU 345 ILE 346 GLU 347 ALA 348 PHE 349 GLU 350 LEU 351 GLY 352 ALA 353 ALA 354 ALA 355 HIS 356 PHE 357 LYS 358 VAL 359 THR 360 GLY 361 GLU 362 TRP 363 ASN 364 ASP 365 ASP 366 LEU 367 MET 368 THR 369 SER 370 VAL 371 LEU 372 ALA 373 PRO 374 SER 375 GLY 376 THR 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 1AQ8 "Structure Of Alcaligenes Faecalis Nitrite Reductase Reduced With Ascorbate" 91.22 343 100.00 100.00 0.00e+00 PDB 1AS6 "Structure Of Nitrite Bound To Oxidized Alcaligenes Faecalis Nitrite Reductase At Cryo Temperature" 91.22 343 100.00 100.00 0.00e+00 PDB 1AS7 "Structure Of Alcaligenes Faecalis Nitrite Reductase At Cryo Temperature" 91.22 343 100.00 100.00 0.00e+00 PDB 1AS8 "Structure Of Nitrite Bound To Reduced Alcaligenes Faecalis Nitrite Reductase At Cryo Temperature" 91.22 343 100.00 100.00 0.00e+00 PDB 1ET5 "Crystal Structure Of Nitrite Reductase Asp98asn Mutant From Alcaligenes Faecalis S-6" 89.63 341 99.70 100.00 0.00e+00 PDB 1ET7 "Crystal Structure Of Nitrite Reductase His255asp Mutant From Alcaligenes Faecalis S-6" 89.63 341 99.70 99.70 0.00e+00 PDB 1ET8 "Crystal Structure Of Nitrite Reductase His255asn Mutant From Alcaligenes Faecalis" 89.63 341 99.70 100.00 0.00e+00 PDB 1J9Q "Crystal Structure Of Nitrite Soaked Oxidized D98n Afnir" 89.63 341 99.70 100.00 0.00e+00 PDB 1J9R "Crystal Structure Of Nitrite Soaked Reduced D98n Afnir" 89.63 341 99.70 100.00 0.00e+00 PDB 1J9S "Crystal Structure Of Nitrite Soaked Oxidized H255n Afnir" 89.63 341 99.70 100.00 0.00e+00 PDB 1J9T "Crystal Structure Of Nitrite Soaked Reduced H255n Afnir" 89.63 341 99.70 100.00 0.00e+00 PDB 1L9O "Crystal Structure Of Nitrite Soaked I257a Variant Of The Copper-Containing Nitrite Reductase From Alcaligenes Faecalis" 89.63 341 99.70 99.70 0.00e+00 PDB 1L9P "Crystal Structure Of Nitrite Soaked I257g Variant Of The Copper-Containing Nitrite Reductase From Alcaligenes Faecalies S-6" 89.63 341 99.70 99.70 0.00e+00 PDB 1L9Q "Crystal Structure Of The I257l Variant Of The Copper- Containing Nitrite Reductase From Alcaligenes Faecalis S-6" 89.63 341 99.70 100.00 0.00e+00 PDB 1L9R "Crystal Structure Of The I257m Variant Of The Copper- Containing Nitrite Reductase From Alcaligenes Faecalis S-6" 89.63 341 99.70 100.00 0.00e+00 PDB 1L9S "Crystal Structure Of The I257t Variant Of The Copper- Containing Nitrite Reductase From Alcaligenes Faecalis S-6" 89.63 341 99.70 99.70 0.00e+00 PDB 1L9T "Crystal Structure Of The I257v Variant Of The Copper- Containing Nitrite Reductase From Alcaligenes Faecalis S-6" 89.63 341 99.70 100.00 0.00e+00 PDB 1NPJ "Crystal Structure Of H145a Mutant Of Nitrite Reductase From Alcaligenes Faecalis" 91.22 343 99.71 99.71 0.00e+00 PDB 1NPN "Crystal Structure Of A Copper Reconstituted H145a Mutant Of Nitrite Reductase From Alcaligenes Faecalis" 91.22 343 99.71 99.71 0.00e+00 PDB 1NTD "Structure Of Alcaligenes Faecalis Nitrite Reductase Mutant M150e That Contains Zinc" 91.22 343 99.71 99.71 0.00e+00 PDB 1SJM "Nitrite Bound Copper Containing Nitrite Reductase" 89.63 341 100.00 100.00 0.00e+00 PDB 1SNR "Nitric Oxide Bound To Cu Nitrite Reductase" 89.63 341 100.00 100.00 0.00e+00 PDB 1ZDQ "Crystal Structure Of Met150gly Afnir With Methylsulfanyl Methane Bound" 89.36 336 99.70 99.70 0.00e+00 PDB 1ZDS "Crystal Structure Of Met150gly Afnir With Acetamide Bound" 89.36 336 99.70 99.70 0.00e+00 PDB 2AFN "Structure Of Alcaligenes Faecalis Nitrite Reductase And A Copper Site Mutant, M150e, That Contains Zinc" 91.22 343 100.00 100.00 0.00e+00 PDB 2B08 "Reduced Acetamide-Bound M150g Nitrite Reductase From Alcaligenes Faecalis" 90.43 340 99.71 99.71 0.00e+00 PDB 2E86 "Azide Bound To Copper Containing Nitrite Reductase From A. Faecalis S- 6" 89.63 337 100.00 100.00 0.00e+00 PDB 2FJS "Crystal Structure Of Anaerobically Reduced Wild Type Nitrite Reductase From A. Faecalis" 89.63 337 100.00 100.00 0.00e+00 PDB 2P80 "Solution Structure Of The Complex Between Nitrite Reductase And Pseudoazurin From A. Faecalis" 89.63 341 100.00 100.00 0.00e+00 PDB 2PP7 "Crystal Structure Of Anaerobically Manipulated Wild Type Oxidized Afnir (acetate Bound)" 89.63 341 100.00 100.00 0.00e+00 PDB 2PP8 "Formate Bound To Oxidized Wild Type Afnir" 89.63 341 100.00 100.00 0.00e+00 PDB 2PP9 "Nitrate Bound Wild Type Oxidized Afnir" 89.63 341 100.00 100.00 0.00e+00 PDB 2PPA "Anaerobically Manipulated Wild Type Oxidized Afnir Bound To Nitrous Oxide" 89.63 341 100.00 100.00 0.00e+00 PDB 2PPC "Oxidized Wild Type Afnir Exposed To No (nitrite Bound)" 89.63 341 100.00 100.00 0.00e+00 PDB 2PPD "Oxidized H145a Mutant Of Afnir Bound To Nitric Oxide" 91.22 343 99.71 99.71 0.00e+00 PDB 2PPE "Reduced H145a Mutant Of Afnir Exposed To No" 91.22 343 99.71 99.71 0.00e+00 PDB 2PPF "Reduced Mutant D98n Of Afnir Exposed To Nitric Oxide" 89.63 341 99.70 100.00 0.00e+00 PDB 3H4F "Met62leu Variant Of Nitrite Reductase From Alcaligenes Faeclis" 89.36 336 99.70 100.00 0.00e+00 PDB 3H4H "Met94thrPHE312CYS VARIANT OF NITRITE REDUCTASE FROM Alcaligenes Faecalis" 89.10 335 99.40 99.40 0.00e+00 PDB 3H56 "Met150leuPHE312CYS VARIANT OF NITRITE REDUCTASE FROM Alcaligenes Faecalis" 89.36 336 99.40 99.70 0.00e+00 DBJ BAA02440 "nitrite reductase [Alcaligenes faecalis]" 100.00 376 100.00 100.00 0.00e+00 DBJ BAH28817 "nitrite reductase (copper contain type) [Ochrobactrum anthropi]" 100.00 376 99.73 99.73 0.00e+00 GB AAX10149 "nitrite reductase [Ochrobactrum anthropi]" 100.00 376 99.73 100.00 0.00e+00 GB ABS17079 "nitrite reductase, copper-containing [Ochrobactrum anthropi ATCC 49188]" 100.00 376 99.73 100.00 0.00e+00 GB AIK41310 "nitrite reductase, copper-containing [Ochrobactrum anthropi]" 100.00 376 99.73 100.00 0.00e+00 GB EEQ95508 "nitrite reductase, copper-containing [Ochrobactrum intermedium LMG 3301]" 100.00 376 97.34 99.73 0.00e+00 GB ELT48746 "nitrite reductase [Ochrobactrum intermedium M86]" 100.00 376 97.34 99.73 0.00e+00 REF WP_006466572 "nitrite reductase [Ochrobactrum intermedium]" 100.00 376 97.34 99.73 0.00e+00 REF WP_010660614 "MULTISPECIES: nitrite reductase [Ochrobactrum]" 100.00 376 100.00 100.00 0.00e+00 REF WP_012093660 "nitrite reductase [Ochrobactrum anthropi]" 100.00 376 99.73 100.00 0.00e+00 REF WP_021584991 "nitrite reductase [Ochrobactrum sp. EGD-AQ16]" 100.00 376 97.07 99.73 0.00e+00 REF WP_036588193 "nitrite reductase [Ochrobactrum anthropi]" 100.00 376 99.73 99.73 0.00e+00 SP P38501 "RecName: Full=Copper-containing nitrite reductase; AltName: Full=Cu-NIR; Flags: Precursor [Alcaligenes faecalis]" 100.00 376 100.00 100.00 0.00e+00 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 9 12:37:35 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PAZ 'Alcaligenes faecalis' 511 Bacteria . Alcaligenes faecalis $NiR 'Alcaligenes faecalis' 511 Bacteria . Alcaligenes faecalis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $PAZ 'recombinant technology' . Escherichia coli BL21 DE3 pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'ZN-PAZ complex present; 1-3 mM stock concentration was titrated into solution in microliter aliquots' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PAZ 250 uM . . '[U-15N; U-2H]' $ZN 250 mM . . 'natural abundance' 'sodium phosphate buffer' 20 mM . . 'natural abundance' $NiR . mM 1 3 'natural abundance' H20 94 % . . 'natural abundance' D20 6 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version . loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_OriginPro _Saveframe_category software _Name OriginPro _Version 7.5 loop_ _Vendor _Address _Electronic_address '(OriginLab Corp., Northampton, MA)' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-1H_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H TROSY' _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 6.5 . pH pressure ambient . atm temperature 298 . K stop_ save_