data_25930 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Transmembrane domain of human Fas/CD95 death receptor ; _BMRB_accession_number 25930 _BMRB_flat_file_name bmr25930.str _Entry_type original _Submission_date 2015-12-21 _Accession_date 2015-12-21 _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 Fu Qingshan . . 2 Chou James J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 24 "13C chemical shifts" 51 "15N chemical shifts" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2016-01-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25929 'Transmembrane domain of mouse Fas/CD95 death receptor' stop_ _Original_release_date 2016-01-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Basis and Functional Role of Intramembrane Trimerization of the Fas/CD95 Death Receptor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26853147 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fu Qingshan . . 2 Fu Tianmin . . 3 Cruz Anthony C. . 4 Sengupta Prabuddha . . 5 Thomas Stacy K. . 6 Wang Shuqing . . 7 Siegel Richard M. . 8 Wu Hao . . 9 Chou James J. . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_volume 61 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 602 _Page_last 613 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Transmembrane domain of human Fas/CD95 death receptor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $Human_Fas_Transmembrane_Domain entity_2 $Human_Fas_Transmembrane_Domain entity_3 $Human_Fas_Transmembrane_Domain 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_Human_Fas_Transmembrane_Domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Human_Fas_Transmembrane_Domain _Molecular_mass 3306.097 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; RSNLGWLSLLLLPIPLIVWV KRKEVQKT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 171 ARG 2 172 SER 3 173 ASN 4 174 LEU 5 175 GLY 6 176 TRP 7 177 LEU 8 178 SER 9 179 LEU 10 180 LEU 11 181 LEU 12 182 LEU 13 183 PRO 14 184 ILE 15 185 PRO 16 186 LEU 17 187 ILE 18 188 VAL 19 189 TRP 20 190 VAL 21 191 LYS 22 192 ARG 23 193 LYS 24 194 GLU 25 195 VAL 26 196 GLN 27 197 LYS 28 198 THR 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 $Human_Fas_Transmembrane_Domain 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 $Human_Fas_Transmembrane_Domain 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pMM-LR6 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC-labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Human_Fas_Transmembrane_Domain 1 mM '[U-100% 13C; U-100% 15N]' DMPC 60 mM '[U-100% 2H] acyl chains' DHPC 120 mM '[U-100% 2H] acyl chains' 'sodium phosphate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_NCD-labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Human_Fas_Transmembrane_Domain 1 mM '[U-100% 13C; U-100% 15N; U-85% 2H]' DMPC 60 mM 'natural abundance' DHPC 120 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_Mix-labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Human_Fas_Transmembrane_Domain 0.5 mM '[U-100% 15N; U-100% 2H]' $Human_Fas_Transmembrane_Domain 0.5 mM '[U-15% 13C]' DMPC 60 mM '[U-100% 2H] acyl chains' DHPC 120 mM '[U-100% 2H] acyl chains' 'sodium phosphate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY HSQC' _Sample_label $NCD-labeled save_ save_3D_TROSY_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCA' _Sample_label $NCD-labeled save_ save_3D_TROSY_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HN(CA)CO' _Sample_label $NCD-labeled save_ save_3D_TROSY_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCO' _Sample_label $NCD-labeled save_ save_3D_15N_NOESY_TROSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY TROSY' _Sample_label $NC-labeled save_ save_3D_13C_NOESY_for_methyls_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY for methyls' _Sample_label $NC-labeled save_ save_3D_15N_NOESY_TROSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY TROSY' _Sample_label $Mix-labeled save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Mix-labeled save_ save_2D_1H-15N_TROSY_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY HSQC' _Sample_label $Mix-labeled 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' 50 20 mM pH 6.8 0.1 pH pressure 1 . atm temperature 273 . 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 carbons' ppm 0 external direct . . . 1 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 urea N 15 nitrogen ppm 77 external direct . . . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D TROSY HNCA' '3D TROSY HN(CA)CO' '3D TROSY HNCO' '3D 15N NOESY TROSY' stop_ loop_ _Sample_label $NCD-labeled $NC-labeled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 1 172 2 SER C C 174.614 0.000 1 2 172 2 SER CA C 61.835 0.000 1 3 173 3 ASN H H 8.868 0.001 1 4 173 3 ASN C C 176.283 0.020 1 5 173 3 ASN CA C 51.013 0.022 1 6 173 3 ASN N N 122.177 0.004 1 7 174 4 LEU H H 8.448 0.002 1 8 174 4 LEU C C 179.003 0.010 1 9 174 4 LEU CA C 57.674 0.022 1 10 174 4 LEU N N 120.879 0.008 1 11 175 5 GLY H H 8.559 0.002 1 12 175 5 GLY C C 176.118 0.000 1 13 175 5 GLY CA C 57.381 0.030 1 14 175 5 GLY N N 108.644 0.011 1 15 176 6 TRP H H 7.964 0.002 1 16 176 6 TRP C C 178.235 0.030 1 17 176 6 TRP CA C 66.078 0.025 1 18 176 6 TRP N N 121.514 0.006 1 19 177 7 LEU H H 7.913 0.001 1 20 177 7 LEU C C 178.916 0.012 1 21 177 7 LEU CA C 60.241 0.085 1 22 177 7 LEU N N 118.696 0.005 1 23 178 8 SER H H 7.891 0.002 1 24 178 8 SER C C 175.624 0.021 1 25 178 8 SER CA C 47.787 0.036 1 26 178 8 SER N N 113.664 0.007 1 27 179 9 LEU H H 7.527 0.001 1 28 179 9 LEU C C 177.671 0.020 1 29 179 9 LEU CA C 59.749 0.022 1 30 179 9 LEU N N 120.431 0.009 1 31 180 10 LEU H H 7.550 0.001 1 32 180 10 LEU C C 176.429 0.023 1 33 180 10 LEU CA C 57.306 0.031 1 34 180 10 LEU N N 114.720 0.011 1 35 181 11 LEU H H 7.409 0.004 1 36 181 11 LEU C C 178.981 0.010 1 37 181 11 LEU CA C 53.752 0.030 1 38 181 11 LEU N N 111.951 0.007 1 39 182 12 LEU H H 7.558 0.000 1 40 182 12 LEU CA C 63.278 0.000 1 41 182 12 LEU N N 118.970 0.009 1 42 183 13 PRO C C 177.629 0.000 1 43 183 13 PRO CA C 55.764 0.002 1 44 184 14 ILE H H 7.915 0.000 1 45 184 14 ILE CA C 59.958 0.000 1 46 184 14 ILE N N 114.009 0.011 1 47 185 15 PRO C C 177.548 0.000 1 48 185 15 PRO CA C 55.801 0.005 1 49 186 16 LEU H H 6.885 0.000 1 50 186 16 LEU C C 177.926 0.000 1 51 186 16 LEU CA C 61.418 0.016 1 52 186 16 LEU N N 115.064 0.011 1 53 187 17 ILE H H 8.102 0.000 1 54 187 17 ILE C C 177.772 0.000 1 55 187 17 ILE CA C 54.264 0.032 1 56 187 17 ILE N N 119.018 0.009 1 57 188 18 VAL H H 7.897 0.000 1 58 188 18 VAL C C 177.673 0.000 1 59 188 18 VAL CA C 58.453 0.016 1 60 188 18 VAL N N 118.238 0.007 1 61 189 19 TRP H H 8.101 0.000 1 62 189 19 TRP C C 178.658 0.000 1 63 189 19 TRP CA C 43.503 0.039 1 64 189 19 TRP N N 119.811 0.006 1 65 190 20 VAL H H 8.218 0.005 1 66 190 20 VAL C C 178.409 0.000 1 67 190 20 VAL CA C 56.336 0.042 1 68 190 20 VAL N N 117.110 0.010 1 69 191 21 LYS H H 7.991 0.000 1 70 191 21 LYS C C 178.540 0.000 1 71 191 21 LYS CA C 58.848 0.018 1 72 191 21 LYS N N 119.145 0.008 1 73 192 22 ARG H H 7.847 0.000 1 74 192 22 ARG C C 177.491 0.000 1 75 192 22 ARG CA C 59.682 0.031 1 76 192 22 ARG N N 119.899 0.003 1 77 193 23 LYS H H 7.778 0.000 1 78 193 23 LYS C C 177.501 0.000 1 79 193 23 LYS CA C 57.572 0.022 1 80 193 23 LYS N N 120.616 0.006 1 81 194 24 GLU H H 7.948 0.001 1 82 194 24 GLU C C 177.192 0.000 1 83 194 24 GLU CA C 57.924 0.035 1 84 194 24 GLU N N 121.156 0.009 1 85 195 25 VAL H H 7.880 0.000 1 86 195 25 VAL C C 176.513 0.000 1 87 195 25 VAL CA C 46.871 0.029 1 88 195 25 VAL N N 120.390 0.001 1 89 196 26 GLN H H 8.207 0.000 1 90 196 26 GLN C C 176.006 0.000 1 91 196 26 GLN CA C 54.827 0.022 1 92 196 26 GLN N N 124.132 0.005 1 93 197 27 LYS H H 8.262 0.000 1 94 197 27 LYS C C 176.286 0.000 1 95 197 27 LYS CA C 56.702 0.019 1 96 197 27 LYS N N 124.255 0.005 1 97 198 28 THR H H 7.735 0.000 1 98 198 28 THR CA C 49.168 0.000 1 99 198 28 THR N N 121.461 0.002 1 stop_ save_