data_30273 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SSNMR Structure of the Human RIP1/RIP3 Necrosome ; _BMRB_accession_number 30273 _BMRB_flat_file_name bmr30273.str _Entry_type original _Submission_date 2017-03-21 _Accession_date 2017-03-21 _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 Mompean M. . . 2 Li W. . . 3 Li J. . . 4 Laage S. . . 5 Siemer A. B. . 6 Wu H. . . 7 McDermott A. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 125 "15N chemical shifts" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-24 update BMRB 'update entry citation' 2018-03-21 original author 'original release' stop_ _Original_release_date 2018-01-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Structure of the Necrosome RIPK1-RIPK3 Core, a Human Hetero-Amyloid Signaling Complex. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29681455 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mompean Miguel . . 2 Li Wenbo . . 3 Li Jixi . . 4 Laage Segolene . . 5 Siemer Ansgar B. . 6 Bozkurt Gunes . . 7 Wu Hao . . 8 McDermott Ann E. . stop_ _Journal_abbreviation Cell _Journal_name_full Cell _Journal_volume 173 _Journal_issue 5 _Journal_ISSN 1097-4172 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1244 _Page_last 1253.e10 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human RIP1/RIP3 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_2, 1' $entity_2 'entity_1, 2' $entity_1 'entity_2, 2' $entity_2 'entity_1, 3' $entity_1 'entity_2, 3' $entity_2 'entity_1, 4' $entity_1 'entity_2, 4' $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1577.758 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; PLVNIYNCSGVQVGD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 448 PRO 2 449 LEU 3 450 VAL 4 451 ASN 5 452 ILE 6 453 TYR 7 454 ASN 8 455 CYS 9 456 SER 10 457 GLY 11 458 VAL 12 459 GLN 13 460 VAL 14 461 GLY 15 462 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 2051.279 _Mol_thiol_state 'not present' _Details . _Residue_count 18 _Mol_residue_sequence ; TIYNSTGIQIGAYNYMEI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 532 THR 2 533 ILE 3 534 TYR 4 535 ASN 5 536 SER 6 537 THR 7 538 GLY 8 539 ILE 9 540 GLN 10 541 ILE 11 542 GLY 12 543 ALA 13 544 TYR 14 545 ASN 15 546 TYR 16 547 MET 17 548 GLU 18 549 ILE 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 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 $entity_1 'recombinant technology' . Escherichia coli . . $entity_2 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type fiber _Details '15 mg/mL [U-100% 13C; U-100% 15N] RIP1/RIP3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 15 mg/mL '[U-100% 13C; U-100% 15N]' $entity_2 15 mg/mL '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type fiber _Details '15 mg/mL [U-100% 15N; 2-13C-GLYCEROL] RIP1/RIP3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 15 mg/mL '[U-100% 13C; U-100% 15N]' $entity_2 15 mg/mL '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type fiber _Details '15 mg/mL [U-100% 15N; 1,3-13C-GLYCEROL] RIP1/RIP3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 15 mg/mL '[U-100% 13C; U-100% 15N]' $entity_2 15 mg/mL '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 900 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_DARR_250_MS_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 250 MS' _Sample_label $sample_1 save_ save_DARR_250_MS_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 250 MS' _Sample_label $sample_2 save_ save_DARR_250_MS_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 250 MS' _Sample_label $sample_3 save_ save_CHHC_500_US_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'CHHC 500 US' _Sample_label $sample_1 save_ save_CHHC_500_US_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'CHHC 500 US' _Sample_label $sample_3 save_ save_PAR_15_MS_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAR 15 MS' _Sample_label $sample_2 save_ save_PAR_15_MS_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAR 15 MS' _Sample_label $sample_3 save_ save_PAIN_6_MS_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAIN 6 MS' _Sample_label $sample_2 save_ save_PAIN_6_MS_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAIN 6 MS' _Sample_label $sample_3 save_ save_TEDOR_8_MS_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'TEDOR 8 MS' _Sample_label $sample_1 save_ save_TEDOR_8_MS_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'TEDOR 8 MS' _Sample_label $sample_2 save_ save_TEDOR_8_MS_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'TEDOR 8 MS' _Sample_label $sample_3 save_ save_NCOCX_13 _Saveframe_category NMR_applied_experiment _Experiment_name NCOCX _Sample_label $sample_1 save_ save_NCOCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name NCOCA _Sample_label $sample_1 save_ save_NCACX_15 _Saveframe_category NMR_applied_experiment _Experiment_name NCACX _Sample_label $sample_1 save_ save_NCA_16 _Saveframe_category NMR_applied_experiment _Experiment_name NCA _Sample_label $sample_1 save_ save_DARR_50_MS_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 50 MS' _Sample_label $sample_1 save_ save_DARR_50_MS_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 50 MS' _Sample_label $sample_2 save_ save_DARR_50_MS_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 50 MS' _Sample_label $sample_3 save_ save_DARR_20_MS_20 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 20 MS' _Sample_label $sample_1 save_ save_DARR_20_MS_21 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 20 MS' _Sample_label $sample_2 save_ save_DARR_20_MS_22 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 20 MS' _Sample_label $sample_3 save_ save_DARR_100_MS_23 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 100 MS' _Sample_label $sample_1 save_ save_DARR_100_MS_24 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 100 MS' _Sample_label $sample_2 save_ save_DARR_100_MS_25 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 100 MS' _Sample_label $sample_3 save_ save_DARR_500_MS_26 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 500 MS' _Sample_label $sample_1 save_ save_DARR_500_MS_27 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 500 MS' _Sample_label $sample_2 save_ save_DARR_500_MS_28 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 500 MS' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.00 external indirect . . . 1.0 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'DARR 250 MS' 'CHHC 500 US' 'PAR 15 MS' 'PAIN 6 MS' 'TEDOR 8 MS' NCOCX NCOCA NCACX NCA 'DARR 50 MS' 'DARR 20 MS' 'DARR 100 MS' 'DARR 500 MS' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 1 448 1 PRO CA C 63.060 0.000 1 2 448 1 PRO CB C 31.950 0.000 1 3 448 1 PRO CG C 27.440 0.000 1 4 448 1 PRO CD C 50.590 0.000 1 5 449 2 LEU CA C 55.097 0.000 1 6 449 2 LEU CB C 42.372 0.000 1 7 449 2 LEU CG C 27.010 0.000 1 8 449 2 LEU CD1 C 25.232 0.000 1 9 449 2 LEU CD2 C 23.505 0.000 1 10 450 3 VAL CA C 60.618 0.000 1 11 450 3 VAL CB C 33.216 0.000 1 12 450 3 VAL CG1 C 24.705 0.000 1 13 451 4 ASN C C 175.540 0.000 1 14 451 4 ASN CA C 53.560 0.000 1 15 451 4 ASN CB C 38.928 0.000 1 16 451 4 ASN N N 115.920 0.000 1 17 452 5 ILE CA C 59.680 0.000 1 18 452 5 ILE CB C 39.832 0.000 1 19 452 5 ILE CG1 C 27.250 0.000 1 20 452 5 ILE CG2 C 17.961 0.000 1 21 452 5 ILE CD1 C 13.720 0.000 1 22 452 5 ILE N N 122.990 0.000 1 23 454 7 ASN C C 178.290 0.000 1 24 454 7 ASN CA C 54.190 0.000 1 25 454 7 ASN CB C 37.590 0.000 1 26 454 7 ASN CG C 178.290 0.000 1 27 454 7 ASN N N 124.600 0.000 1 28 455 8 CYS C C 174.230 0.000 1 29 455 8 CYS CA C 58.270 0.000 1 30 455 8 CYS CB C 32.430 0.000 1 31 455 8 CYS N N 112.760 0.000 1 32 456 9 SER C C 173.160 0.000 1 33 456 9 SER CA C 58.540 0.000 1 34 456 9 SER CB C 64.010 0.000 1 35 457 10 GLY C C 170.660 0.000 1 36 457 10 GLY CA C 48.810 0.000 1 37 457 10 GLY N N 117.060 0.000 1 38 458 11 VAL C C 174.370 0.000 1 39 458 11 VAL CA C 59.350 0.000 1 40 458 11 VAL CB C 35.940 0.000 1 41 458 11 VAL CG1 C 21.290 0.000 1 42 458 11 VAL CG2 C 20.250 0.000 1 43 458 11 VAL N N 122.850 0.000 1 44 459 12 GLN C C 174.230 0.000 1 45 459 12 GLN CA C 54.101 0.000 1 46 459 12 GLN CB C 32.136 0.000 1 47 459 12 GLN CG C 33.601 0.000 1 48 459 12 GLN CD C 180.154 0.000 1 49 459 12 GLN N N 124.800 0.000 1 50 460 13 VAL C C 174.510 0.000 1 51 460 13 VAL CA C 60.560 0.000 1 52 460 13 VAL CB C 33.080 0.000 1 53 460 13 VAL CG1 C 21.288 0.000 1 54 460 13 VAL CG2 C 19.760 0.000 1 55 460 13 VAL N N 123.590 0.000 1 56 461 14 GLY C C 171.000 0.000 1 57 461 14 GLY CA C 44.610 0.000 1 58 461 14 GLY N N 116.860 0.000 1 59 462 15 ASP C C 175.930 0.000 1 60 462 15 ASP CA C 52.340 0.000 1 61 462 15 ASP CB C 43.990 0.000 1 62 462 15 ASP CG C 180.370 0.000 1 63 462 15 ASP N N 118.060 0.000 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'DARR 250 MS' 'CHHC 500 US' 'PAR 15 MS' 'PAIN 6 MS' 'TEDOR 8 MS' NCOCX NCOCA NCACX NCA 'DARR 50 MS' 'DARR 20 MS' 'DARR 100 MS' 'DARR 500 MS' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_2, 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 1 532 1 THR C C 172.690 0.000 1 2 532 1 THR CA C 61.760 0.000 1 3 532 1 THR CB C 69.950 0.000 1 4 532 1 THR CG2 C 21.960 0.000 1 5 532 1 THR N N 121.940 0.000 1 6 533 2 ILE C C 173.400 0.000 1 7 533 2 ILE CA C 59.920 0.000 1 8 533 2 ILE CB C 41.570 0.000 1 9 533 2 ILE CG1 C 27.790 0.000 1 10 533 2 ILE CG2 C 18.270 0.000 1 11 533 2 ILE CD1 C 14.210 0.000 1 12 533 2 ILE N N 126.530 0.000 1 13 534 3 TYR C C 174.340 0.000 1 14 534 3 TYR CA C 56.315 0.000 1 15 534 3 TYR CB C 42.141 0.000 1 16 534 3 TYR CG C 128.680 0.000 1 17 534 3 TYR N N 123.510 0.000 1 18 535 4 ASN C C 174.670 0.000 1 19 535 4 ASN CA C 53.440 0.000 1 20 535 4 ASN CB C 36.021 0.000 1 21 535 4 ASN CG C 175.825 0.000 1 22 535 4 ASN N N 124.950 0.000 1 23 536 5 SER C C 171.980 0.000 1 24 536 5 SER CA C 59.190 0.000 1 25 536 5 SER CB C 67.880 0.000 1 26 536 5 SER N N 112.710 0.000 1 27 537 6 THR C C 174.300 0.000 1 28 537 6 THR CA C 60.930 0.000 1 29 537 6 THR CB C 72.140 0.000 1 30 537 6 THR CG2 C 21.080 0.000 1 31 537 6 THR N N 118.690 0.000 1 32 538 7 GLY C C 170.670 0.000 1 33 538 7 GLY CA C 48.457 0.000 1 34 538 7 GLY N N 116.760 0.000 1 35 539 8 ILE C C 174.450 0.000 1 36 539 8 ILE CA C 59.170 0.000 1 37 539 8 ILE CB C 42.910 0.000 1 38 539 8 ILE CG1 C 28.720 0.000 1 39 539 8 ILE CG2 C 18.390 0.000 1 40 539 8 ILE CD1 C 16.540 0.000 1 41 539 8 ILE N N 124.770 0.000 1 42 540 9 GLN C C 174.740 0.000 1 43 540 9 GLN CA C 53.550 0.000 1 44 540 9 GLN CB C 32.460 0.000 1 45 540 9 GLN CG C 33.640 0.000 1 46 540 9 GLN CD C 177.680 0.000 1 47 540 9 GLN N N 124.880 0.000 1 48 540 9 GLN NE2 N 112.250 0.000 1 49 541 10 ILE C C 174.540 0.000 1 50 541 10 ILE CA C 60.560 0.000 1 51 541 10 ILE CB C 39.840 0.000 1 52 541 10 ILE CG1 C 27.740 0.000 1 53 541 10 ILE CG2 C 17.490 0.000 1 54 541 10 ILE CD1 C 16.261 0.000 1 55 541 10 ILE N N 124.480 0.000 1 56 542 11 GLY C C 170.212 0.000 1 57 542 11 GLY CA C 44.728 0.000 1 58 542 11 GLY N N 116.300 0.000 1 59 543 12 ALA C C 176.010 0.000 1 60 543 12 ALA CA C 49.830 0.000 1 61 543 12 ALA CB C 23.880 0.000 1 62 543 12 ALA N N 123.220 0.000 1 63 544 13 TYR C C 174.600 0.000 1 64 544 13 TYR CA C 57.989 0.000 1 65 544 13 TYR CB C 35.750 0.000 1 66 544 13 TYR N N 110.190 0.000 1 67 545 14 ASN C C 175.720 0.000 1 68 545 14 ASN CA C 53.300 0.000 1 69 545 14 ASN CB C 40.390 0.000 1 70 545 14 ASN N N 116.090 0.000 1 71 546 15 TYR C C 174.290 0.000 1 72 546 15 TYR CA C 56.890 0.000 1 73 546 15 TYR CB C 42.686 0.000 1 74 546 15 TYR CG C 129.380 0.000 1 75 546 15 TYR N N 122.410 0.000 1 76 547 16 MET C C 172.600 0.000 1 77 547 16 MET CA C 54.200 0.000 1 78 547 16 MET CB C 38.330 0.000 1 79 547 16 MET CG C 30.843 0.000 1 80 547 16 MET CE C 16.005 0.000 1 81 547 16 MET N N 131.180 0.000 1 82 548 17 GLU C C 182.637 0.000 1 83 548 17 GLU CA C 55.630 0.000 1 84 548 17 GLU CB C 29.680 0.000 1 85 548 17 GLU CG C 35.570 0.000 1 86 548 17 GLU CD C 182.710 0.000 1 87 548 17 GLU N N 124.371 0.000 1 88 549 18 ILE CB C 36.390 0.000 1 89 549 18 ILE CG1 C 26.800 0.000 1 90 549 18 ILE CD1 C 17.060 0.000 1 stop_ save_