data_30842 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30842 _Entry.Title ; SARS-CoV-2 spike Protein TM domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-10 _Entry.Accession_date 2021-01-10 _Entry.Last_release_date 2021-02-05 _Entry.Original_release_date 2021-02-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Q. Fu Q. . . . 30842 2 J. Chou J. J. . . 30842 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'COVID 19' . 30842 Coronavirus . 30842 SARS . 30842 'Severe acute respiratory syndrome coronavirus 2' . 30842 'VIRAL PROTEIN' . 30842 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30842 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 30842 '15N chemical shifts' 20 30842 '1H chemical shifts' 20 30842 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 1 . . 2021-06-18 . original BMRB . 30842 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LC8 'BMRB Entry Tracking System' 30842 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30842 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34086443 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A Trimeric Hydrophobic Zipper Mediates the Intramembrane Assembly of SARS-CoV-2 Spike. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 143 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _Citation.Journal_CSD 0353 _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 8543 _Citation.Page_last 8546 _Citation.Year 2021 _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 Q. Fu Q. . . . 30842 1 2 J. Chou J. J. . . 30842 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30842 _Assembly.ID 1 _Assembly.Name 'Spike glycoprotein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 unit_1 1 $entity_1 A A yes . . . . . . 30842 1 2 unit_2 1 $entity_1 B B yes . . . . . . 30842 1 3 unit_3 1 $entity_1 C C yes . . . . . . 30842 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30842 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; WLGFIAGLIAIVLVTILLSS T ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'TM domain, residues 1217-1237' _Entity.Mutation 'M1229L, M1233L' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2200.703 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1217 TRP . 30842 1 2 1218 LEU . 30842 1 3 1219 GLY . 30842 1 4 1220 PHE . 30842 1 5 1221 ILE . 30842 1 6 1222 ALA . 30842 1 7 1223 GLY . 30842 1 8 1224 LEU . 30842 1 9 1225 ILE . 30842 1 10 1226 ALA . 30842 1 11 1227 ILE . 30842 1 12 1228 VAL . 30842 1 13 1229 LEU . 30842 1 14 1230 VAL . 30842 1 15 1231 THR . 30842 1 16 1232 ILE . 30842 1 17 1233 LEU . 30842 1 18 1234 LEU . 30842 1 19 1235 SER . 30842 1 20 1236 SER . 30842 1 21 1237 THR . 30842 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 . TRP 1 1 30842 1 . LEU 2 2 30842 1 . GLY 3 3 30842 1 . PHE 4 4 30842 1 . ILE 5 5 30842 1 . ALA 6 6 30842 1 . GLY 7 7 30842 1 . LEU 8 8 30842 1 . ILE 9 9 30842 1 . ALA 10 10 30842 1 . ILE 11 11 30842 1 . VAL 12 12 30842 1 . LEU 13 13 30842 1 . VAL 14 14 30842 1 . THR 15 15 30842 1 . ILE 16 16 30842 1 . LEU 17 17 30842 1 . LEU 18 18 30842 1 . SER 19 19 30842 1 . SER 20 20 30842 1 . THR 21 21 30842 1 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 30842 _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 $entity_1 . 2697049 organism . 'Severe acute respiratory syndrome coronavirus 2' 2019-nCoV . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . 'S, 2' . 30842 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 30842 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30842 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30842 _Sample.ID 1 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 55 mM [U-99% 2H] 1,2-dimyristoyl-sn-Glycero-3-Phosphocholine, 100 mM [U-99% 2H] 1,2-dihexanoyl-sn-Glycero-3-Phosphocholine, 20 mM TRIS, 0.02 % sodium azide, 20 mM sodium chloride, 1 mM [U-13C; U-15N] Spike glycoprotein, 90% H2O/10% D2O ; _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 1,2-dimyristoyl-sn-Glycero-3-Phosphocholine '[U-99% 2H]' . . . . . . 55 . . mM . . . . 30842 1 2 1,2-dihexanoyl-sn-Glycero-3-Phosphocholine '[U-99% 2H]' . . . . . . 100 . . mM . . . . 30842 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 30842 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30842 1 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 30842 1 6 'Spike glycoprotein' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30842 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30842 _Sample.ID 2 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 55 mM [U-99% 2H] 1,2-dimyristoyl-sn-Glycero-3-Phosphocholine, 100 mM [U-99% 2H] 1,2-dihexanoyl-sn-Glycero-3-Phosphocholine, 20 mM TRIS, 0.02 % sodium azide, 20 mM sodium chloride, 1 mM [U-13C; U-15N; U-2H] Spike glycoprotein, 90% H2O/10% D2O ; _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 1,2-dimyristoyl-sn-Glycero-3-Phosphocholine '[U-99% 2H]' . . . . . . 55 . . mM . . . . 30842 2 2 1,2-dihexanoyl-sn-Glycero-3-Phosphocholine '[U-99% 2H]' . . . . . . 100 . . mM . . . . 30842 2 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 30842 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30842 2 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 30842 2 6 'Spike glycoprotein' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 1 . . mM . . . . 30842 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30842 _Sample.ID 3 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 55 mM 1,2-dimyristoyl-sn-Glycero-3-Phosphocholine, 100 mM 1,2-dihexanoyl-sn-Glycero-3-Phosphocholine, 20 mM TRIS, 0.02 % sodium azide, 20 mM sodium chloride, 1 mM [U-15N; U-2H] Spike glycoprotein, 90% H2O/10% D2O ; _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 1,2-dimyristoyl-sn-Glycero-3-Phosphocholine 'natural abundance' . . . . . . 55 . . mM . . . . 30842 3 2 1,2-dihexanoyl-sn-Glycero-3-Phosphocholine 'natural abundance' . . . . . . 100 . . mM . . . . 30842 3 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 30842 3 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30842 3 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 30842 3 6 'Spike glycoprotein' '[U-15N; U-2H]' . . 1 $entity_1 . . 1 . . mM . . . . 30842 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30842 _Sample.ID 4 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 55 mM 1,2-dimyristoyl-sn-Glycero-3-Phosphocholine, 100 mM 1,2-dihexanoyl-sn-Glycero-3-Phosphocholine, 20 mM TRIS, 0.02 % sodium azide, 20 mM sodium chloride, 1 mM [U-13C; U-15N; U-2H] Spike glycoprotein, 90% H2O/10% D2O ; _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 1,2-dimyristoyl-sn-Glycero-3-Phosphocholine 'natural abundance' . . . . . . 55 . . mM . . . . 30842 4 2 1,2-dihexanoyl-sn-Glycero-3-Phosphocholine 'natural abundance' . . . . . . 100 . . mM . . . . 30842 4 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 30842 4 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30842 4 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 30842 4 6 'Spike glycoprotein' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 1 . . mM . . . . 30842 4 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 30842 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . 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' 20 . mM 30842 1 pH 6.8 . pH 30842 1 pressure 1 . atm 30842 1 temperature 303 . K 30842 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30842 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.48 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30842 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30842 1 'structure calculation' . 30842 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30842 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 30842 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30842 2 'peak picking' . 30842 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30842 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30842 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30842 _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 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 30842 1 2 NMR_spectrometer_2 Bruker AVANCE . 700 . . . 30842 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 30842 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30842 1 2 '3D HNCA' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30842 1 3 '3D HNCO' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30842 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30842 1 5 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30842 1 6 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30842 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30842 _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 0.000 internal indirect 0.251449530 . . . . . 30842 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30842 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30842 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30842 _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 $chem_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-15N HSQC' . . . 30842 1 2 '3D HNCA' . . . 30842 1 3 '3D HNCO' . . . 30842 1 4 '3D 1H-15N NOESY' . . . 30842 1 5 '3D HNCO' . . . 30842 1 6 '2D 1H-15N HSQC NH2 only' . . . 30842 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 TRP C C 13 180.91 0.030 . 1 . . . . A 1217 TRP C . 30842 1 2 . 1 . 1 1 1 TRP CA C 13 60.04 0.050 . 1 . . . . A 1217 TRP CA . 30842 1 3 . 1 . 1 2 2 LEU H H 1 8.32 0.002 . 1 . . . . A 1218 LEU H . 30842 1 4 . 1 . 1 2 2 LEU C C 13 180.10 0.030 . 1 . . . . A 1218 LEU C . 30842 1 5 . 1 . 1 2 2 LEU CA C 13 57.43 0.050 . 1 . . . . A 1218 LEU CA . 30842 1 6 . 1 . 1 2 2 LEU N N 15 116.93 0.020 . 1 . . . . A 1218 LEU N . 30842 1 7 . 1 . 1 3 3 GLY H H 1 7.85 0.002 . 1 . . . . A 1219 GLY H . 30842 1 8 . 1 . 1 3 3 GLY C C 13 176.27 0.030 . 1 . . . . A 1219 GLY C . 30842 1 9 . 1 . 1 3 3 GLY CA C 13 46.83 0.050 . 1 . . . . A 1219 GLY CA . 30842 1 10 . 1 . 1 3 3 GLY N N 15 106.28 0.020 . 1 . . . . A 1219 GLY N . 30842 1 11 . 1 . 1 4 4 PHE H H 1 8.42 0.002 . 1 . . . . A 1220 PHE H . 30842 1 12 . 1 . 1 4 4 PHE C C 13 179.05 0.030 . 1 . . . . A 1220 PHE C . 30842 1 13 . 1 . 1 4 4 PHE CA C 13 60.04 0.050 . 1 . . . . A 1220 PHE CA . 30842 1 14 . 1 . 1 4 4 PHE N N 15 121.22 0.020 . 1 . . . . A 1220 PHE N . 30842 1 15 . 1 . 1 5 5 ILE H H 1 8.46 0.002 . 1 . . . . A 1221 ILE H . 30842 1 16 . 1 . 1 5 5 ILE C C 13 179.43 0.030 . 1 . . . . A 1221 ILE C . 30842 1 17 . 1 . 1 5 5 ILE CA C 13 64.10 0.050 . 1 . . . . A 1221 ILE CA . 30842 1 18 . 1 . 1 5 5 ILE N N 15 118.29 0.020 . 1 . . . . A 1221 ILE N . 30842 1 19 . 1 . 1 6 6 ALA H H 1 8.62 0.002 . 1 . . . . A 1222 ALA H . 30842 1 20 . 1 . 1 6 6 ALA C C 13 181.04 0.030 . 1 . . . . A 1222 ALA C . 30842 1 21 . 1 . 1 6 6 ALA CA C 13 54.64 0.050 . 1 . . . . A 1222 ALA CA . 30842 1 22 . 1 . 1 6 6 ALA N N 15 121.13 0.020 . 1 . . . . A 1222 ALA N . 30842 1 23 . 1 . 1 7 7 GLY H H 1 8.35 0.002 . 1 . . . . A 1223 GLY H . 30842 1 24 . 1 . 1 7 7 GLY C C 13 176.36 0.030 . 1 . . . . A 1223 GLY C . 30842 1 25 . 1 . 1 7 7 GLY CA C 13 46.45 0.050 . 1 . . . . A 1223 GLY CA . 30842 1 26 . 1 . 1 7 7 GLY N N 15 104.92 0.020 . 1 . . . . A 1223 GLY N . 30842 1 27 . 1 . 1 8 8 LEU H H 1 8.12 0.002 . 1 . . . . A 1224 LEU H . 30842 1 28 . 1 . 1 8 8 LEU C C 13 180.63 0.030 . 1 . . . . A 1224 LEU C . 30842 1 29 . 1 . 1 8 8 LEU CA C 13 57.26 0.050 . 1 . . . . A 1224 LEU CA . 30842 1 30 . 1 . 1 8 8 LEU N N 15 121.81 0.020 . 1 . . . . A 1224 LEU N . 30842 1 31 . 1 . 1 9 9 ILE H H 1 8.24 0.002 . 1 . . . . A 1225 ILE H . 30842 1 32 . 1 . 1 9 9 ILE C C 13 179.41 0.030 . 1 . . . . A 1225 ILE C . 30842 1 33 . 1 . 1 9 9 ILE CA C 13 64.61 0.050 . 1 . . . . A 1225 ILE CA . 30842 1 34 . 1 . 1 9 9 ILE N N 15 118.10 0.020 . 1 . . . . A 1225 ILE N . 30842 1 35 . 1 . 1 10 10 ALA H H 1 8.34 0.002 . 1 . . . . A 1226 ALA H . 30842 1 36 . 1 . 1 10 10 ALA C C 13 180.72 0.030 . 1 . . . . A 1226 ALA C . 30842 1 37 . 1 . 1 10 10 ALA CA C 13 55.06 0.050 . 1 . . . . A 1226 ALA CA . 30842 1 38 . 1 . 1 10 10 ALA N N 15 121.22 0.020 . 1 . . . . A 1226 ALA N . 30842 1 39 . 1 . 1 11 11 ILE H H 1 8.07 0.002 . 1 . . . . A 1227 ILE H . 30842 1 40 . 1 . 1 11 11 ILE C C 13 180.82 0.030 . 1 . . . . A 1227 ILE C . 30842 1 41 . 1 . 1 11 11 ILE CA C 13 64.30 0.050 . 1 . . . . A 1227 ILE CA . 30842 1 42 . 1 . 1 11 11 ILE N N 15 116.44 0.020 . 1 . . . . A 1227 ILE N . 30842 1 43 . 1 . 1 12 12 VAL H H 1 8.18 0.002 . 1 . . . . A 1228 VAL H . 30842 1 44 . 1 . 1 12 12 VAL C C 13 179.33 0.030 . 1 . . . . A 1228 VAL C . 30842 1 45 . 1 . 1 12 12 VAL CA C 13 66.58 0.050 . 1 . . . . A 1228 VAL CA . 30842 1 46 . 1 . 1 12 12 VAL N N 15 122.79 0.020 . 1 . . . . A 1228 VAL N . 30842 1 47 . 1 . 1 13 13 LEU H H 1 8.54 0.002 . 1 . . . . A 1229 LEU H . 30842 1 48 . 1 . 1 13 13 LEU C C 13 180.70 0.030 . 1 . . . . A 1229 LEU C . 30842 1 49 . 1 . 1 13 13 LEU CA C 13 57.60 0.050 . 1 . . . . A 1229 LEU CA . 30842 1 50 . 1 . 1 13 13 LEU N N 15 118.78 0.020 . 1 . . . . A 1229 LEU N . 30842 1 51 . 1 . 1 14 14 VAL H H 1 8.44 0.002 . 1 . . . . A 1230 VAL H . 30842 1 52 . 1 . 1 14 14 VAL C C 13 178.98 0.030 . 1 . . . . A 1230 VAL C . 30842 1 53 . 1 . 1 14 14 VAL CA C 13 66.10 0.050 . 1 . . . . A 1230 VAL CA . 30842 1 54 . 1 . 1 14 14 VAL N N 15 117.61 0.020 . 1 . . . . A 1230 VAL N . 30842 1 55 . 1 . 1 15 15 THR H H 1 7.91 0.002 . 1 . . . . A 1231 THR H . 30842 1 56 . 1 . 1 15 15 THR C C 13 179.15 0.030 . 1 . . . . A 1231 THR C . 30842 1 57 . 1 . 1 15 15 THR CA C 13 66.91 0.050 . 1 . . . . A 1231 THR CA . 30842 1 58 . 1 . 1 15 15 THR N N 15 116.15 0.020 . 1 . . . . A 1231 THR N . 30842 1 59 . 1 . 1 16 16 ILE H H 1 8.08 0.002 . 1 . . . . A 1232 ILE H . 30842 1 60 . 1 . 1 16 16 ILE C C 13 180.67 0.030 . 1 . . . . A 1232 ILE C . 30842 1 61 . 1 . 1 16 16 ILE CA C 13 64.52 0.050 . 1 . . . . A 1232 ILE CA . 30842 1 62 . 1 . 1 16 16 ILE N N 15 122.20 0.020 . 1 . . . . A 1232 ILE N . 30842 1 63 . 1 . 1 17 17 LEU H H 1 8.18 0.002 . 1 . . . . A 1233 LEU H . 30842 1 64 . 1 . 1 17 17 LEU C C 13 181.22 0.030 . 1 . . . . A 1233 LEU C . 30842 1 65 . 1 . 1 17 17 LEU CA C 13 57.29 0.050 . 1 . . . . A 1233 LEU CA . 30842 1 66 . 1 . 1 17 17 LEU N N 15 121.03 0.020 . 1 . . . . A 1233 LEU N . 30842 1 67 . 1 . 1 18 18 LEU H H 1 8.19 0.002 . 1 . . . . A 1234 LEU H . 30842 1 68 . 1 . 1 18 18 LEU C C 13 179.89 0.030 . 1 . . . . A 1234 LEU C . 30842 1 69 . 1 . 1 18 18 LEU CA C 13 55.59 0.050 . 1 . . . . A 1234 LEU CA . 30842 1 70 . 1 . 1 18 18 LEU N N 15 117.12 0.020 . 1 . . . . A 1234 LEU N . 30842 1 71 . 1 . 1 19 19 SER H H 1 7.58 0.002 . 1 . . . . A 1235 SER H . 30842 1 72 . 1 . 1 19 19 SER C C 13 176.39 0.030 . 1 . . . . A 1235 SER C . 30842 1 73 . 1 . 1 19 19 SER CA C 13 59.04 0.050 . 1 . . . . A 1235 SER CA . 30842 1 74 . 1 . 1 19 19 SER N N 15 113.12 0.020 . 1 . . . . A 1235 SER N . 30842 1 75 . 1 . 1 20 20 SER H H 1 7.58 0.002 . 1 . . . . A 1236 SER H . 30842 1 76 . 1 . 1 20 20 SER C C 13 175.52 0.030 . 1 . . . . A 1236 SER C . 30842 1 77 . 1 . 1 20 20 SER CA C 13 58.06 0.050 . 1 . . . . A 1236 SER CA . 30842 1 78 . 1 . 1 20 20 SER N N 15 116.54 0.020 . 1 . . . . A 1236 SER N . 30842 1 79 . 1 . 1 21 21 THR H H 1 7.47 0.002 . 1 . . . . A 1237 THR H . 30842 1 80 . 1 . 1 21 21 THR CA C 13 62.56 0.050 . 1 . . . . A 1237 THR CA . 30842 1 81 . 1 . 1 21 21 THR N N 15 120.05 0.020 . 1 . . . . A 1237 THR N . 30842 1 stop_ save_