data_27865 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27865 _Entry.Title ; Calcium sensing via EF-hand 4 enables thioredoxin activity in the sensor-responder protein calredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-04-01 _Entry.Accession_date 2019-04-01 _Entry.Last_release_date 2019-04-01 _Entry.Original_release_date 2019-04-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Ratana Charoenwattanasatien . . . . 27865 2 Karen Zinzius . . . . 27865 3 Martin Scholz . . . . 27865 4 Susann Wicke . . . . 27865 5 Hideaki Tanaka . . . . 27865 6 Johann Brandenburg . S. . . 27865 7 Takahisa Ikegami . . . . 27865 8 Takashi Matsumoto . . . . 27865 9 Takashi Oda . . . . 27865 10 Mamoru Sato . . . . 27865 11 Michael Hippler . . . . 27865 12 Genji Kurisu . . . . 27865 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27865 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute for Protein Research, Osaka University' . 27865 2 . 'Synchrotron Light Research Institute' . 27865 3 . 'Institute of Plant Biology and Biotechnology, University of Muenster' . 27865 4 . 'Institute of Evolution and Biodiversity, University of Muenster' . 27865 5 . 'Graduate School of Medical Life Science, Yokohama City University' . 27865 6 . 'Rigaku Corporation' . 27865 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27865 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 27865 '1H chemical shifts' 45 27865 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 . . 2020-01-10 2019-04-01 update BMRB 'update entry citation' 27865 1 . . 2019-11-25 2019-04-01 original author 'original release' 27865 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27860 'calredoxin, apo form' 27865 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27865 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31776187 _Citation.Full_citation . _Citation.Title ; Calcium sensing via EF-hand 4 enables thioredoxin activity in the sensor-responder protein calredoxin in the green alga ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 295 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 170 _Citation.Page_last 180 _Citation.Year 2020 _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 Ratana Charoenwattanasatien R. . . . 27865 1 2 Karen Zinzius K. . . . 27865 1 3 Martin Scholz M. . . . 27865 1 4 Susann Wicke S. . . . 27865 1 5 Hideaki Tanaka H. . . . 27865 1 6 Johann Brandenburg J. S. . . 27865 1 7 Giulia Marchetti G. M. . . 27865 1 8 Takahisa Ikegami T. . . . 27865 1 9 Takashi Matsumoto T. . . . 27865 1 10 Takashi Oda T. . . . 27865 1 11 Mamoru Sato M. . . . 27865 1 12 Michael Hippler M. . . . 27865 1 13 Genji Kurisu G. . . . 27865 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID calcium 27865 1 peroxiredoxin 27865 1 sensor-responder 27865 1 signaling 27865 1 thioredoxin 27865 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27865 _Assembly.ID 1 _Assembly.Name 'calredoxin monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 39950.4 _Assembly.Enzyme_commission_number . _Assembly.Details 'Up to four calcium ions bind to the protein.' _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 calredoxin 1 $calredoxin A . yes native no no . . . 27865 1 2 'Calcium, 1' 2 $entity_CA B . no na no no . . . 27865 1 3 'Calcium, 2' 2 $entity_CA C . no na no no . . . 27865 1 4 'Calcium, 3' 2 $entity_CA D . no na no no . . . 27865 1 5 'Calcium, 4' 2 $entity_CA E . no na no no . . . 27865 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 5e37 . . 'X-ray crystallography' 1.6 'the same sample' . 27865 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_calredoxin _Entity.Sf_category entity _Entity.Sf_framecode calredoxin _Entity.Entry_ID 27865 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name calredoxin _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 ; MCSARSVRVVPRAATFEGLM DDASKAKMEELERRFKMADV DGNGHIDREELRNLLESMES GEVYMMSQHWLPEDELERCM EQYDVNKDGVISFEEFKQII YDGLLLEGTLAEYESAFKAV DKSGNGTIGATELSKLFASL GNPVSLEKLVDLMQMYDKDD SGQIEFPEFLLMFRNSLLDL KDMTTYMTLDEAGAGSSGSL VDAVEGDMTLIFSEEELDAL ISANPDKLVVVFGALTWCRP CKGMQRPVQKLAEHYKDHIV FVKLFGNANKQTKRIFKERF QIRSTPCFITLRKGEPVYTQ TGSNKEKLEAGLRSLIANPP VGMIYPSAEALAALQDPNSS SVDKLAAALEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _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 356 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _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 'This is the same as the protein registered in PDB as 5e37.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'signal transduction acting as a sensor-responder' 27865 1 stop_ 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 . MET . 27865 1 2 . CYS . 27865 1 3 . SER . 27865 1 4 . ALA . 27865 1 5 . ARG . 27865 1 6 . SER . 27865 1 7 . VAL . 27865 1 8 . ARG . 27865 1 9 . VAL . 27865 1 10 . VAL . 27865 1 11 . PRO . 27865 1 12 . ARG . 27865 1 13 . ALA . 27865 1 14 . ALA . 27865 1 15 . THR . 27865 1 16 . PHE . 27865 1 17 . GLU . 27865 1 18 . GLY . 27865 1 19 . LEU . 27865 1 20 . MET . 27865 1 21 . ASP . 27865 1 22 . ASP . 27865 1 23 . ALA . 27865 1 24 . SER . 27865 1 25 . LYS . 27865 1 26 . ALA . 27865 1 27 . LYS . 27865 1 28 . MET . 27865 1 29 . GLU . 27865 1 30 . GLU . 27865 1 31 . LEU . 27865 1 32 . GLU . 27865 1 33 . ARG . 27865 1 34 . ARG . 27865 1 35 . PHE . 27865 1 36 . LYS . 27865 1 37 . MET . 27865 1 38 . ALA . 27865 1 39 . ASP . 27865 1 40 . VAL . 27865 1 41 . ASP . 27865 1 42 . GLY . 27865 1 43 . ASN . 27865 1 44 . GLY . 27865 1 45 . HIS . 27865 1 46 . ILE . 27865 1 47 . ASP . 27865 1 48 . ARG . 27865 1 49 . GLU . 27865 1 50 . GLU . 27865 1 51 . LEU . 27865 1 52 . ARG . 27865 1 53 . ASN . 27865 1 54 . LEU . 27865 1 55 . LEU . 27865 1 56 . GLU . 27865 1 57 . SER . 27865 1 58 . MET . 27865 1 59 . GLU . 27865 1 60 . SER . 27865 1 61 . GLY . 27865 1 62 . GLU . 27865 1 63 . VAL . 27865 1 64 . TYR . 27865 1 65 . MET . 27865 1 66 . MET . 27865 1 67 . SER . 27865 1 68 . GLN . 27865 1 69 . HIS . 27865 1 70 . TRP . 27865 1 71 . LEU . 27865 1 72 . PRO . 27865 1 73 . GLU . 27865 1 74 . ASP . 27865 1 75 . GLU . 27865 1 76 . LEU . 27865 1 77 . GLU . 27865 1 78 . ARG . 27865 1 79 . CYS . 27865 1 80 . MET . 27865 1 81 . GLU . 27865 1 82 . GLN . 27865 1 83 . TYR . 27865 1 84 . ASP . 27865 1 85 . VAL . 27865 1 86 . ASN . 27865 1 87 . LYS . 27865 1 88 . ASP . 27865 1 89 . GLY . 27865 1 90 . VAL . 27865 1 91 . ILE . 27865 1 92 . SER . 27865 1 93 . PHE . 27865 1 94 . GLU . 27865 1 95 . GLU . 27865 1 96 . PHE . 27865 1 97 . LYS . 27865 1 98 . GLN . 27865 1 99 . ILE . 27865 1 100 . ILE . 27865 1 101 . TYR . 27865 1 102 . ASP . 27865 1 103 . GLY . 27865 1 104 . LEU . 27865 1 105 . LEU . 27865 1 106 . LEU . 27865 1 107 . GLU . 27865 1 108 . GLY . 27865 1 109 . THR . 27865 1 110 . LEU . 27865 1 111 . ALA . 27865 1 112 . GLU . 27865 1 113 . TYR . 27865 1 114 . GLU . 27865 1 115 . SER . 27865 1 116 . ALA . 27865 1 117 . PHE . 27865 1 118 . LYS . 27865 1 119 . ALA . 27865 1 120 . VAL . 27865 1 121 . ASP . 27865 1 122 . LYS . 27865 1 123 . SER . 27865 1 124 . GLY . 27865 1 125 . ASN . 27865 1 126 . GLY . 27865 1 127 . THR . 27865 1 128 . ILE . 27865 1 129 . GLY . 27865 1 130 . ALA . 27865 1 131 . THR . 27865 1 132 . GLU . 27865 1 133 . LEU . 27865 1 134 . SER . 27865 1 135 . LYS . 27865 1 136 . LEU . 27865 1 137 . PHE . 27865 1 138 . ALA . 27865 1 139 . SER . 27865 1 140 . LEU . 27865 1 141 . GLY . 27865 1 142 . ASN . 27865 1 143 . PRO . 27865 1 144 . VAL . 27865 1 145 . SER . 27865 1 146 . LEU . 27865 1 147 . GLU . 27865 1 148 . LYS . 27865 1 149 . LEU . 27865 1 150 . VAL . 27865 1 151 . ASP . 27865 1 152 . LEU . 27865 1 153 . MET . 27865 1 154 . GLN . 27865 1 155 . MET . 27865 1 156 . TYR . 27865 1 157 . ASP . 27865 1 158 . LYS . 27865 1 159 . ASP . 27865 1 160 . ASP . 27865 1 161 . SER . 27865 1 162 . GLY . 27865 1 163 . GLN . 27865 1 164 . ILE . 27865 1 165 . GLU . 27865 1 166 . PHE . 27865 1 167 . PRO . 27865 1 168 . GLU . 27865 1 169 . PHE . 27865 1 170 . LEU . 27865 1 171 . LEU . 27865 1 172 . MET . 27865 1 173 . PHE . 27865 1 174 . ARG . 27865 1 175 . ASN . 27865 1 176 . SER . 27865 1 177 . LEU . 27865 1 178 . LEU . 27865 1 179 . ASP . 27865 1 180 . LEU . 27865 1 181 . LYS . 27865 1 182 . ASP . 27865 1 183 . MET . 27865 1 184 . THR . 27865 1 185 . THR . 27865 1 186 . TYR . 27865 1 187 . MET . 27865 1 188 . THR . 27865 1 189 . LEU . 27865 1 190 . ASP . 27865 1 191 . GLU . 27865 1 192 . ALA . 27865 1 193 . GLY . 27865 1 194 . ALA . 27865 1 195 . GLY . 27865 1 196 . SER . 27865 1 197 . SER . 27865 1 198 . GLY . 27865 1 199 . SER . 27865 1 200 . LEU . 27865 1 201 . VAL . 27865 1 202 . ASP . 27865 1 203 . ALA . 27865 1 204 . VAL . 27865 1 205 . GLU . 27865 1 206 . GLY . 27865 1 207 . ASP . 27865 1 208 . MET . 27865 1 209 . THR . 27865 1 210 . LEU . 27865 1 211 . ILE . 27865 1 212 . PHE . 27865 1 213 . SER . 27865 1 214 . GLU . 27865 1 215 . GLU . 27865 1 216 . GLU . 27865 1 217 . LEU . 27865 1 218 . ASP . 27865 1 219 . ALA . 27865 1 220 . LEU . 27865 1 221 . ILE . 27865 1 222 . SER . 27865 1 223 . ALA . 27865 1 224 . ASN . 27865 1 225 . PRO . 27865 1 226 . ASP . 27865 1 227 . LYS . 27865 1 228 . LEU . 27865 1 229 . VAL . 27865 1 230 . VAL . 27865 1 231 . VAL . 27865 1 232 . PHE . 27865 1 233 . GLY . 27865 1 234 . ALA . 27865 1 235 . LEU . 27865 1 236 . THR . 27865 1 237 . TRP . 27865 1 238 . CYS . 27865 1 239 . ARG . 27865 1 240 . PRO . 27865 1 241 . CYS . 27865 1 242 . LYS . 27865 1 243 . GLY . 27865 1 244 . MET . 27865 1 245 . GLN . 27865 1 246 . ARG . 27865 1 247 . PRO . 27865 1 248 . VAL . 27865 1 249 . GLN . 27865 1 250 . LYS . 27865 1 251 . LEU . 27865 1 252 . ALA . 27865 1 253 . GLU . 27865 1 254 . HIS . 27865 1 255 . TYR . 27865 1 256 . LYS . 27865 1 257 . ASP . 27865 1 258 . HIS . 27865 1 259 . ILE . 27865 1 260 . VAL . 27865 1 261 . PHE . 27865 1 262 . VAL . 27865 1 263 . LYS . 27865 1 264 . LEU . 27865 1 265 . PHE . 27865 1 266 . GLY . 27865 1 267 . ASN . 27865 1 268 . ALA . 27865 1 269 . ASN . 27865 1 270 . LYS . 27865 1 271 . GLN . 27865 1 272 . THR . 27865 1 273 . LYS . 27865 1 274 . ARG . 27865 1 275 . ILE . 27865 1 276 . PHE . 27865 1 277 . LYS . 27865 1 278 . GLU . 27865 1 279 . ARG . 27865 1 280 . PHE . 27865 1 281 . GLN . 27865 1 282 . ILE . 27865 1 283 . ARG . 27865 1 284 . SER . 27865 1 285 . THR . 27865 1 286 . PRO . 27865 1 287 . CYS . 27865 1 288 . PHE . 27865 1 289 . ILE . 27865 1 290 . THR . 27865 1 291 . LEU . 27865 1 292 . ARG . 27865 1 293 . LYS . 27865 1 294 . GLY . 27865 1 295 . GLU . 27865 1 296 . PRO . 27865 1 297 . VAL . 27865 1 298 . TYR . 27865 1 299 . THR . 27865 1 300 . GLN . 27865 1 301 . THR . 27865 1 302 . GLY . 27865 1 303 . SER . 27865 1 304 . ASN . 27865 1 305 . LYS . 27865 1 306 . GLU . 27865 1 307 . LYS . 27865 1 308 . LEU . 27865 1 309 . GLU . 27865 1 310 . ALA . 27865 1 311 . GLY . 27865 1 312 . LEU . 27865 1 313 . ARG . 27865 1 314 . SER . 27865 1 315 . LEU . 27865 1 316 . ILE . 27865 1 317 . ALA . 27865 1 318 . ASN . 27865 1 319 . PRO . 27865 1 320 . PRO . 27865 1 321 . VAL . 27865 1 322 . GLY . 27865 1 323 . MET . 27865 1 324 . ILE . 27865 1 325 . TYR . 27865 1 326 . PRO . 27865 1 327 . SER . 27865 1 328 . ALA . 27865 1 329 . GLU . 27865 1 330 . ALA . 27865 1 331 . LEU . 27865 1 332 . ALA . 27865 1 333 . ALA . 27865 1 334 . LEU . 27865 1 335 . GLN . 27865 1 336 . ASP . 27865 1 337 . PRO . 27865 1 338 . ASN . 27865 1 339 . SER . 27865 1 340 . SER . 27865 1 341 . SER . 27865 1 342 . VAL . 27865 1 343 . ASP . 27865 1 344 . LYS . 27865 1 345 . LEU . 27865 1 346 . ALA . 27865 1 347 . ALA . 27865 1 348 . ALA . 27865 1 349 . LEU . 27865 1 350 . GLU . 27865 1 351 . HIS . 27865 1 352 . HIS . 27865 1 353 . HIS . 27865 1 354 . HIS . 27865 1 355 . HIS . 27865 1 356 . HIS . 27865 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 . MET 1 1 27865 1 . CYS 2 2 27865 1 . SER 3 3 27865 1 . ALA 4 4 27865 1 . ARG 5 5 27865 1 . SER 6 6 27865 1 . VAL 7 7 27865 1 . ARG 8 8 27865 1 . VAL 9 9 27865 1 . VAL 10 10 27865 1 . PRO 11 11 27865 1 . ARG 12 12 27865 1 . ALA 13 13 27865 1 . ALA 14 14 27865 1 . THR 15 15 27865 1 . PHE 16 16 27865 1 . GLU 17 17 27865 1 . GLY 18 18 27865 1 . LEU 19 19 27865 1 . MET 20 20 27865 1 . ASP 21 21 27865 1 . ASP 22 22 27865 1 . ALA 23 23 27865 1 . SER 24 24 27865 1 . LYS 25 25 27865 1 . ALA 26 26 27865 1 . LYS 27 27 27865 1 . MET 28 28 27865 1 . GLU 29 29 27865 1 . GLU 30 30 27865 1 . LEU 31 31 27865 1 . GLU 32 32 27865 1 . ARG 33 33 27865 1 . ARG 34 34 27865 1 . PHE 35 35 27865 1 . LYS 36 36 27865 1 . MET 37 37 27865 1 . ALA 38 38 27865 1 . ASP 39 39 27865 1 . VAL 40 40 27865 1 . ASP 41 41 27865 1 . GLY 42 42 27865 1 . ASN 43 43 27865 1 . GLY 44 44 27865 1 . HIS 45 45 27865 1 . ILE 46 46 27865 1 . ASP 47 47 27865 1 . ARG 48 48 27865 1 . GLU 49 49 27865 1 . GLU 50 50 27865 1 . LEU 51 51 27865 1 . ARG 52 52 27865 1 . ASN 53 53 27865 1 . LEU 54 54 27865 1 . LEU 55 55 27865 1 . GLU 56 56 27865 1 . SER 57 57 27865 1 . MET 58 58 27865 1 . GLU 59 59 27865 1 . SER 60 60 27865 1 . GLY 61 61 27865 1 . GLU 62 62 27865 1 . VAL 63 63 27865 1 . TYR 64 64 27865 1 . MET 65 65 27865 1 . MET 66 66 27865 1 . SER 67 67 27865 1 . GLN 68 68 27865 1 . HIS 69 69 27865 1 . TRP 70 70 27865 1 . LEU 71 71 27865 1 . PRO 72 72 27865 1 . GLU 73 73 27865 1 . ASP 74 74 27865 1 . GLU 75 75 27865 1 . LEU 76 76 27865 1 . GLU 77 77 27865 1 . ARG 78 78 27865 1 . CYS 79 79 27865 1 . MET 80 80 27865 1 . GLU 81 81 27865 1 . GLN 82 82 27865 1 . TYR 83 83 27865 1 . ASP 84 84 27865 1 . VAL 85 85 27865 1 . ASN 86 86 27865 1 . LYS 87 87 27865 1 . ASP 88 88 27865 1 . GLY 89 89 27865 1 . VAL 90 90 27865 1 . ILE 91 91 27865 1 . SER 92 92 27865 1 . PHE 93 93 27865 1 . GLU 94 94 27865 1 . GLU 95 95 27865 1 . PHE 96 96 27865 1 . LYS 97 97 27865 1 . GLN 98 98 27865 1 . ILE 99 99 27865 1 . ILE 100 100 27865 1 . TYR 101 101 27865 1 . ASP 102 102 27865 1 . GLY 103 103 27865 1 . LEU 104 104 27865 1 . LEU 105 105 27865 1 . LEU 106 106 27865 1 . GLU 107 107 27865 1 . GLY 108 108 27865 1 . THR 109 109 27865 1 . LEU 110 110 27865 1 . ALA 111 111 27865 1 . GLU 112 112 27865 1 . TYR 113 113 27865 1 . GLU 114 114 27865 1 . SER 115 115 27865 1 . ALA 116 116 27865 1 . PHE 117 117 27865 1 . LYS 118 118 27865 1 . ALA 119 119 27865 1 . VAL 120 120 27865 1 . ASP 121 121 27865 1 . LYS 122 122 27865 1 . SER 123 123 27865 1 . GLY 124 124 27865 1 . ASN 125 125 27865 1 . GLY 126 126 27865 1 . THR 127 127 27865 1 . ILE 128 128 27865 1 . GLY 129 129 27865 1 . ALA 130 130 27865 1 . THR 131 131 27865 1 . GLU 132 132 27865 1 . LEU 133 133 27865 1 . SER 134 134 27865 1 . LYS 135 135 27865 1 . LEU 136 136 27865 1 . PHE 137 137 27865 1 . ALA 138 138 27865 1 . SER 139 139 27865 1 . LEU 140 140 27865 1 . GLY 141 141 27865 1 . ASN 142 142 27865 1 . PRO 143 143 27865 1 . VAL 144 144 27865 1 . SER 145 145 27865 1 . LEU 146 146 27865 1 . GLU 147 147 27865 1 . LYS 148 148 27865 1 . LEU 149 149 27865 1 . VAL 150 150 27865 1 . ASP 151 151 27865 1 . LEU 152 152 27865 1 . MET 153 153 27865 1 . GLN 154 154 27865 1 . MET 155 155 27865 1 . TYR 156 156 27865 1 . ASP 157 157 27865 1 . LYS 158 158 27865 1 . ASP 159 159 27865 1 . ASP 160 160 27865 1 . SER 161 161 27865 1 . GLY 162 162 27865 1 . GLN 163 163 27865 1 . ILE 164 164 27865 1 . GLU 165 165 27865 1 . PHE 166 166 27865 1 . PRO 167 167 27865 1 . GLU 168 168 27865 1 . PHE 169 169 27865 1 . LEU 170 170 27865 1 . LEU 171 171 27865 1 . MET 172 172 27865 1 . PHE 173 173 27865 1 . ARG 174 174 27865 1 . ASN 175 175 27865 1 . SER 176 176 27865 1 . LEU 177 177 27865 1 . LEU 178 178 27865 1 . ASP 179 179 27865 1 . LEU 180 180 27865 1 . LYS 181 181 27865 1 . ASP 182 182 27865 1 . MET 183 183 27865 1 . THR 184 184 27865 1 . THR 185 185 27865 1 . TYR 186 186 27865 1 . MET 187 187 27865 1 . THR 188 188 27865 1 . LEU 189 189 27865 1 . ASP 190 190 27865 1 . GLU 191 191 27865 1 . ALA 192 192 27865 1 . GLY 193 193 27865 1 . ALA 194 194 27865 1 . GLY 195 195 27865 1 . SER 196 196 27865 1 . SER 197 197 27865 1 . GLY 198 198 27865 1 . SER 199 199 27865 1 . LEU 200 200 27865 1 . VAL 201 201 27865 1 . ASP 202 202 27865 1 . ALA 203 203 27865 1 . VAL 204 204 27865 1 . GLU 205 205 27865 1 . GLY 206 206 27865 1 . ASP 207 207 27865 1 . MET 208 208 27865 1 . THR 209 209 27865 1 . LEU 210 210 27865 1 . ILE 211 211 27865 1 . PHE 212 212 27865 1 . SER 213 213 27865 1 . GLU 214 214 27865 1 . GLU 215 215 27865 1 . GLU 216 216 27865 1 . LEU 217 217 27865 1 . ASP 218 218 27865 1 . ALA 219 219 27865 1 . LEU 220 220 27865 1 . ILE 221 221 27865 1 . SER 222 222 27865 1 . ALA 223 223 27865 1 . ASN 224 224 27865 1 . PRO 225 225 27865 1 . ASP 226 226 27865 1 . LYS 227 227 27865 1 . LEU 228 228 27865 1 . VAL 229 229 27865 1 . VAL 230 230 27865 1 . VAL 231 231 27865 1 . PHE 232 232 27865 1 . GLY 233 233 27865 1 . ALA 234 234 27865 1 . LEU 235 235 27865 1 . THR 236 236 27865 1 . TRP 237 237 27865 1 . CYS 238 238 27865 1 . ARG 239 239 27865 1 . PRO 240 240 27865 1 . CYS 241 241 27865 1 . LYS 242 242 27865 1 . GLY 243 243 27865 1 . MET 244 244 27865 1 . GLN 245 245 27865 1 . ARG 246 246 27865 1 . PRO 247 247 27865 1 . VAL 248 248 27865 1 . GLN 249 249 27865 1 . LYS 250 250 27865 1 . LEU 251 251 27865 1 . ALA 252 252 27865 1 . GLU 253 253 27865 1 . HIS 254 254 27865 1 . TYR 255 255 27865 1 . LYS 256 256 27865 1 . ASP 257 257 27865 1 . HIS 258 258 27865 1 . ILE 259 259 27865 1 . VAL 260 260 27865 1 . PHE 261 261 27865 1 . VAL 262 262 27865 1 . LYS 263 263 27865 1 . LEU 264 264 27865 1 . PHE 265 265 27865 1 . GLY 266 266 27865 1 . ASN 267 267 27865 1 . ALA 268 268 27865 1 . ASN 269 269 27865 1 . LYS 270 270 27865 1 . GLN 271 271 27865 1 . THR 272 272 27865 1 . LYS 273 273 27865 1 . ARG 274 274 27865 1 . ILE 275 275 27865 1 . PHE 276 276 27865 1 . LYS 277 277 27865 1 . GLU 278 278 27865 1 . ARG 279 279 27865 1 . PHE 280 280 27865 1 . GLN 281 281 27865 1 . ILE 282 282 27865 1 . ARG 283 283 27865 1 . SER 284 284 27865 1 . THR 285 285 27865 1 . PRO 286 286 27865 1 . CYS 287 287 27865 1 . PHE 288 288 27865 1 . ILE 289 289 27865 1 . THR 290 290 27865 1 . LEU 291 291 27865 1 . ARG 292 292 27865 1 . LYS 293 293 27865 1 . GLY 294 294 27865 1 . GLU 295 295 27865 1 . PRO 296 296 27865 1 . VAL 297 297 27865 1 . TYR 298 298 27865 1 . THR 299 299 27865 1 . GLN 300 300 27865 1 . THR 301 301 27865 1 . GLY 302 302 27865 1 . SER 303 303 27865 1 . ASN 304 304 27865 1 . LYS 305 305 27865 1 . GLU 306 306 27865 1 . LYS 307 307 27865 1 . LEU 308 308 27865 1 . GLU 309 309 27865 1 . ALA 310 310 27865 1 . GLY 311 311 27865 1 . LEU 312 312 27865 1 . ARG 313 313 27865 1 . SER 314 314 27865 1 . LEU 315 315 27865 1 . ILE 316 316 27865 1 . ALA 317 317 27865 1 . ASN 318 318 27865 1 . PRO 319 319 27865 1 . PRO 320 320 27865 1 . VAL 321 321 27865 1 . GLY 322 322 27865 1 . MET 323 323 27865 1 . ILE 324 324 27865 1 . TYR 325 325 27865 1 . PRO 326 326 27865 1 . SER 327 327 27865 1 . ALA 328 328 27865 1 . GLU 329 329 27865 1 . ALA 330 330 27865 1 . LEU 331 331 27865 1 . ALA 332 332 27865 1 . ALA 333 333 27865 1 . LEU 334 334 27865 1 . GLN 335 335 27865 1 . ASP 336 336 27865 1 . PRO 337 337 27865 1 . ASN 338 338 27865 1 . SER 339 339 27865 1 . SER 340 340 27865 1 . SER 341 341 27865 1 . VAL 342 342 27865 1 . ASP 343 343 27865 1 . LYS 344 344 27865 1 . LEU 345 345 27865 1 . ALA 346 346 27865 1 . ALA 347 347 27865 1 . ALA 348 348 27865 1 . LEU 349 349 27865 1 . GLU 350 350 27865 1 . HIS 351 351 27865 1 . HIS 352 352 27865 1 . HIS 353 353 27865 1 . HIS 354 354 27865 1 . HIS 355 355 27865 1 . HIS 356 356 27865 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 27865 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 27865 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 27865 2 CA 'Three letter code' 27865 2 stop_ 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 1 CA $chem_comp_CA 27865 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27865 _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 $calredoxin . 3055 organism . 'Chlamydomonas reinhardtii' 'green algae' . . Eukaryota Viridiplantae Chlamydomonas reinhardtii . . . . . . . . . . . . . 27865 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27865 _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 $calredoxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . 'BL21 (DE3)' . . . . pET-22b(+) . . . 27865 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 27865 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 27865 CA InChI=1S/Ca/q+2 InChI InChI 1.03 27865 CA [Ca++] SMILES CACTVS 3.341 27865 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 27865 CA [Ca+2] SMILES ACDLabs 10.04 27865 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 27865 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27865 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 27865 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27865 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27865 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27865 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The sample contains 2.5mM of CaCl2 and no EGTA.' _Sample.Aggregate_sample_number . _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 calredoxin [13C]-Met . . 1 $calredoxin . . 0.3 . . mM 0.03 . . . 27865 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM 2 . . . 27865 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 15 . . . 27865 1 4 DTT 'natural abundance' . . . . . . 0.5 . . mM 0.05 . . . 27865 1 5 'calcium chloride' 'natural abundance' . . . . . . 2.5 . . mM 0.25 . . . 27865 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 27865 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details 'The sample contains 2.5mM of CaCl2, as the Ca-bound form.' 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' 150 5 mM 27865 1 pH 7.5 0.1 pH 27865 1 pressure 1 . atm 27865 1 temperature 273 . K 27865 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27865 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27865 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27865 1 . collection 27865 1 . processing 27865 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27865 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with a cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27865 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 950 'equipped with a cryoprobe' . . 27865 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27865 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27865 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27865 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 27865 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 27865 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27865 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC aliphatic' . . . 27865 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 27865 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 20 20 MET HE1 H 1 2.0658 0.02 . 1 . . . . . 20 MET ME . 27865 1 2 . 1 1 20 20 MET HE2 H 1 2.0658 0.02 . 1 . . . . . 20 MET ME . 27865 1 3 . 1 1 20 20 MET HE3 H 1 2.0658 0.02 . 1 . . . . . 20 MET ME . 27865 1 4 . 1 1 20 20 MET CE C 13 16.974 0.2 . 1 . . . . . 20 MET CE . 27865 1 5 . 1 1 28 28 MET HE1 H 1 2.152 0.02 . 1 . . . . . 28 MET ME . 27865 1 6 . 1 1 28 28 MET HE2 H 1 2.152 0.02 . 1 . . . . . 28 MET ME . 27865 1 7 . 1 1 28 28 MET HE3 H 1 2.152 0.02 . 1 . . . . . 28 MET ME . 27865 1 8 . 1 1 28 28 MET CE C 13 17.1408 0.2 . 1 . . . . . 28 MET CE . 27865 1 9 . 1 1 37 37 MET HE1 H 1 2.1128 0.02 . 1 . . . . . 37 MET ME . 27865 1 10 . 1 1 37 37 MET HE2 H 1 2.1128 0.02 . 1 . . . . . 37 MET ME . 27865 1 11 . 1 1 37 37 MET HE3 H 1 2.1128 0.02 . 1 . . . . . 37 MET ME . 27865 1 12 . 1 1 37 37 MET CE C 13 16.4736 0.2 . 1 . . . . . 37 MET CE . 27865 1 13 . 1 1 58 58 MET HE1 H 1 1.8308 0.02 . 1 . . . . . 58 MET ME . 27865 1 14 . 1 1 58 58 MET HE2 H 1 1.8308 0.02 . 1 . . . . . 58 MET ME . 27865 1 15 . 1 1 58 58 MET HE3 H 1 1.8308 0.02 . 1 . . . . . 58 MET ME . 27865 1 16 . 1 1 58 58 MET CE C 13 19.4761 0.2 . 1 . . . . . 58 MET CE . 27865 1 17 . 1 1 65 65 MET HE1 H 1 2.199 0.02 . 1 . . . . . 65 MET ME . 27865 1 18 . 1 1 65 65 MET HE2 H 1 2.199 0.02 . 1 . . . . . 65 MET ME . 27865 1 19 . 1 1 65 65 MET HE3 H 1 2.199 0.02 . 1 . . . . . 65 MET ME . 27865 1 20 . 1 1 65 65 MET CE C 13 17.808 0.2 . 1 . . . . . 65 MET CE . 27865 1 21 . 1 1 66 66 MET HE1 H 1 2.1285 0.02 . 1 . . . . . 66 MET ME . 27865 1 22 . 1 1 66 66 MET HE2 H 1 2.1285 0.02 . 1 . . . . . 66 MET ME . 27865 1 23 . 1 1 66 66 MET HE3 H 1 2.1285 0.02 . 1 . . . . . 66 MET ME . 27865 1 24 . 1 1 66 66 MET CE C 13 16.8072 0.2 . 1 . . . . . 66 MET CE . 27865 1 25 . 1 1 80 80 MET HE1 H 1 1.87 0.02 . 1 . . . . . 80 MET ME . 27865 1 26 . 1 1 80 80 MET HE2 H 1 1.87 0.02 . 1 . . . . . 80 MET ME . 27865 1 27 . 1 1 80 80 MET HE3 H 1 1.87 0.02 . 1 . . . . . 80 MET ME . 27865 1 28 . 1 1 80 80 MET CE C 13 16.4736 0.2 . 1 . . . . . 80 MET CE . 27865 1 29 . 1 1 153 153 MET HE1 H 1 1.3922 0.02 . 1 . . . . . 153 MET ME . 27865 1 30 . 1 1 153 153 MET HE2 H 1 1.3922 0.02 . 1 . . . . . 153 MET ME . 27865 1 31 . 1 1 153 153 MET HE3 H 1 1.3922 0.02 . 1 . . . . . 153 MET ME . 27865 1 32 . 1 1 153 153 MET CE C 13 15.4728 0.2 . 1 . . . . . 153 MET CE . 27865 1 33 . 1 1 155 155 MET HE1 H 1 1.9561 0.02 . 1 . . . . . 155 MET ME . 27865 1 34 . 1 1 155 155 MET HE2 H 1 1.9561 0.02 . 1 . . . . . 155 MET ME . 27865 1 35 . 1 1 155 155 MET HE3 H 1 1.9561 0.02 . 1 . . . . . 155 MET ME . 27865 1 36 . 1 1 155 155 MET CE C 13 16.974 0.2 . 1 . . . . . 155 MET CE . 27865 1 37 . 1 1 172 172 MET HE1 H 1 1.6742 0.02 . 1 . . . . . 172 MET ME . 27865 1 38 . 1 1 172 172 MET HE2 H 1 1.6742 0.02 . 1 . . . . . 172 MET ME . 27865 1 39 . 1 1 172 172 MET HE3 H 1 1.6742 0.02 . 1 . . . . . 172 MET ME . 27865 1 40 . 1 1 172 172 MET CE C 13 18.3084 0.2 . 1 . . . . . 172 MET CE . 27865 1 41 . 1 1 183 183 MET HE1 H 1 2.058 0.02 . 1 . . . . . 183 MET ME . 27865 1 42 . 1 1 183 183 MET HE2 H 1 2.058 0.02 . 1 . . . . . 183 MET ME . 27865 1 43 . 1 1 183 183 MET HE3 H 1 2.058 0.02 . 1 . . . . . 183 MET ME . 27865 1 44 . 1 1 183 183 MET CE C 13 17.9748 0.2 . 1 . . . . . 183 MET CE . 27865 1 45 . 1 1 187 187 MET HE1 H 1 2.0423 0.02 . 1 . . . . . 187 MET ME . 27865 1 46 . 1 1 187 187 MET HE2 H 1 2.0423 0.02 . 1 . . . . . 187 MET ME . 27865 1 47 . 1 1 187 187 MET HE3 H 1 2.0423 0.02 . 1 . . . . . 187 MET ME . 27865 1 48 . 1 1 187 187 MET CE C 13 16.6404 0.2 . 1 . . . . . 187 MET CE . 27865 1 49 . 1 1 208 208 MET HE1 H 1 2.0893 0.02 . 1 . . . . . 208 MET ME . 27865 1 50 . 1 1 208 208 MET HE2 H 1 2.0893 0.02 . 1 . . . . . 208 MET ME . 27865 1 51 . 1 1 208 208 MET HE3 H 1 2.0893 0.02 . 1 . . . . . 208 MET ME . 27865 1 52 . 1 1 208 208 MET CE C 13 17.9748 0.2 . 1 . . . . . 208 MET CE . 27865 1 53 . 1 1 244 244 MET HE1 H 1 1.5645 0.02 . 1 . . . . . 244 MET ME . 27865 1 54 . 1 1 244 244 MET HE2 H 1 1.5645 0.02 . 1 . . . . . 244 MET ME . 27865 1 55 . 1 1 244 244 MET HE3 H 1 1.5645 0.02 . 1 . . . . . 244 MET ME . 27865 1 56 . 1 1 244 244 MET CE C 13 15.8064 0.2 . 1 . . . . . 244 MET CE . 27865 1 57 . 1 1 323 323 MET HE1 H 1 1.9848 0.02 . 1 . . . . . 323 MET ME . 27865 1 58 . 1 1 323 323 MET HE2 H 1 1.9848 0.02 . 1 . . . . . 323 MET ME . 27865 1 59 . 1 1 323 323 MET HE3 H 1 1.9848 0.02 . 1 . . . . . 323 MET ME . 27865 1 60 . 1 1 323 323 MET CE C 13 16.9775 0.2 . 1 . . . . . 323 MET CE . 27865 1 stop_ save_