data_27361 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Stromal Interaction Molecule 1 CC1 R304W mutant ; _BMRB_accession_number 27361 _BMRB_flat_file_name bmr27361.str _Entry_type original _Submission_date 2018-01-15 _Accession_date 2018-01-15 _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 Fahrner Marc . . 2 Stadlbauer Michael . . 3 Muik Martin . . 4 Rathner Petr . . 5 Stathopulos Peter . . 6 Ikura Mitsuhiko . . 7 Mueller Norbert . . 8 Romanin Christoph . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T1_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 16 "15N chemical shifts" 10 "T1 relaxation values" 10 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-22 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27360 'STIM1 CC1 monomer' stop_ _Original_release_date 2018-01-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A novel mechanism promotes switching of the Stormorken STIM1 R304W mutant into the activated state ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fahrner Marc . . 2 Stadlbauer Michael . . 3 Muik Martin . . 4 Rathner Petr . . 5 Stathopulos Peter . . 6 Ikura Mitsuhiko . . 7 Mueller Norbert . . 8 Romanin Christoph . . stop_ _Journal_abbreviation 'Nat. Comm.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'STIM1 CC1 R304W monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CC1 $STIM1_CC1_R304W 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_STIM1_CC1_R304W _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common STIM1_CC1_R304W _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; GSPEFNRYSKEHMKKMMKDL EGLHRAEQSLHDLQERLHKA QEEHRTVEVEKVHLEKKLRD EINLAKQEAQRLKELWEGTE NERSRQKYAEEELEQVREAL RKAEKELESHSSWYA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 229 GLY 2 230 SER 3 231 PRO 4 232 GLU 5 233 PHE 6 234 ASN 7 235 ARG 8 236 TYR 9 237 SER 10 238 LYS 11 239 GLU 12 240 HIS 13 241 MET 14 242 LYS 15 243 LYS 16 244 MET 17 245 MET 18 246 LYS 19 247 ASP 20 248 LEU 21 249 GLU 22 250 GLY 23 251 LEU 24 252 HIS 25 253 ARG 26 254 ALA 27 255 GLU 28 256 GLN 29 257 SER 30 258 LEU 31 259 HIS 32 260 ASP 33 261 LEU 34 262 GLN 35 263 GLU 36 264 ARG 37 265 LEU 38 266 HIS 39 267 LYS 40 268 ALA 41 269 GLN 42 270 GLU 43 271 GLU 44 272 HIS 45 273 ARG 46 274 THR 47 275 VAL 48 276 GLU 49 277 VAL 50 278 GLU 51 279 LYS 52 280 VAL 53 281 HIS 54 282 LEU 55 283 GLU 56 284 LYS 57 285 LYS 58 286 LEU 59 287 ARG 60 288 ASP 61 289 GLU 62 290 ILE 63 291 ASN 64 292 LEU 65 293 ALA 66 294 LYS 67 295 GLN 68 296 GLU 69 297 ALA 70 298 GLN 71 299 ARG 72 300 LEU 73 301 LYS 74 302 GLU 75 303 LEU 76 304 TRP 77 305 GLU 78 306 GLY 79 307 THR 80 308 GLU 81 309 ASN 82 310 GLU 83 311 ARG 84 312 SER 85 313 ARG 86 314 GLN 87 315 LYS 88 316 TYR 89 317 ALA 90 318 GLU 91 319 GLU 92 320 GLU 93 321 LEU 94 322 GLU 95 323 GLN 96 324 VAL 97 325 ARG 98 326 GLU 99 327 ALA 100 328 LEU 101 329 ARG 102 330 LYS 103 331 ALA 104 332 GLU 105 333 LYS 106 334 GLU 107 335 LEU 108 336 GLU 109 337 SER 110 338 HIS 111 339 SER 112 340 SER 113 341 TRP 114 342 TYR 115 343 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $STIM1_CC1_R304W Human 9606 Eukaryota Metazoa Homo sapiens 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 $STIM1_CC1_R304W 'recombinant technology' . Escherichia coli . 'pGEX 4T-1' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $STIM1_CC1_R304W 3 mM '[U-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' SDS 7 mM '[U-99% 2H]' L-Arginine 50 mM 'natural abundance' 'L-Glutamic acid' 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' D2O 10 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '3.2, 3.5' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 700 _Details ; 700 MHz Bruker Avance III spectrometer equipped with TCI cryogenically cooled probe ; save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_(H)C(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH' _Sample_label $sample_1 save_ save_3D_TOCSY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY-HSQC' _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' 0.685 . M pH 8.0 . 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 HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CC1 _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 1 250 22 GLY H H 8.474 0.02 1 2 250 22 GLY N N 106.824 0.3 1 3 251 23 LEU H H 7.646 0.02 1 4 251 23 LEU HA H 4.175 0.02 1 5 251 23 LEU N N 120.114 0.3 1 6 252 24 HIS H H 8.088 0.02 1 7 252 24 HIS N N 113.939 0.3 1 8 305 77 GLU H H 7.940 0.02 1 9 305 77 GLU N N 119.900 0.3 1 10 306 78 GLY H H 7.780 0.02 1 11 306 78 GLY N N 106.593 0.3 1 12 307 79 THR H H 7.706 0.02 1 13 307 79 THR HA H 4.318 0.02 1 14 307 79 THR N N 112.619 0.3 1 15 308 80 GLU H H 8.324 0.02 1 16 308 80 GLU HA H 4.195 0.02 1 17 308 80 GLU N N 120.950 0.3 1 18 309 81 ASN H H 8.256 0.02 1 19 309 81 ASN HA H 4.662 0.02 1 20 309 81 ASN N N 118.460 0.3 1 21 310 82 GLU H H 8.193 0.02 1 22 310 82 GLU HA H 4.318 0.02 1 23 310 82 GLU N N 121.216 0.3 1 24 343 115 ALA H H 7.461 0.02 1 25 343 115 ALA HA H 4.003 0.02 1 26 343 115 ALA N N 129.982 0.3 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T1_coherence_type Iz _T1_value_units ms _Mol_system_component_name CC1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 22 GLY N 745.2 178 2 23 LEU N 871 89.5 3 24 HIS N 663.6 119 4 77 GLU N 1117 77.2 5 78 GLY N 916.2 155 6 79 THR N 714.1 105 7 80 GLU N 907 123 8 81 ASN N 1374 173 9 82 GLU N 651.6 63.7 10 115 ALA N 749.4 38.5 stop_ save_