data_25235 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25235 _Entry.Title ; The solution structure of the FtsH periplasmic N-domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-18 _Entry.Accession_date 2014-09-18 _Entry.Last_release_date 2016-09-22 _Entry.Original_release_date 2016-09-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Franka Scharfenberg . . . . 25235 2 Justyna Serek-Heuberger . . . . 25235 3 Joerg Martin . . . . 25235 4 Andrei Lupas . N. . . 25235 5 Murray Coles . . . . 25235 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' . 25235 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'AAA ATPase' . 25235 metalloprotease . 25235 'substrate recognition domain' . 25235 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25235 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 25235 '15N chemical shifts' 3 25235 '1H chemical shifts' 19 25235 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 . . 2016-09-22 2014-09-18 update BMRB 'update entry citation' 25235 1 . . 2015-01-27 2014-09-18 original author 'original release' 25235 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MUY 'BMRB Entry Tracking System' 25235 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25235 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25576874 _Citation.Full_citation . _Citation.Title ; Structure and Evolution of N-domains in AAA Metalloproteases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 427 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 910 _Citation.Page_last 923 _Citation.Year 2015 _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 Franka Scharfenberg . . . . 25235 1 2 Justyna Serek-Heuberger . . . . 25235 1 3 Murray Coles . . . . 25235 1 4 Marcus Hartmann . D. . . 25235 1 5 Michael Habeck . . . . 25235 1 6 Joerg Martin . . . . 25235 1 7 Andrei Lupas . N. . . 25235 1 8 Vikram Alva . . . . 25235 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25235 _Assembly.ID 1 _Assembly.Name 'FtsH periplasmic N-domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'FtsH periplasmic N-domain' 1 $FtsH-N A . yes native no no . . . 25235 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FtsH-N _Entity.Sf_category entity _Entity.Sf_framecode FtsH-N _Entity.Entry_ID 25235 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FtsH-N _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MASESNGRKVDYSTFLQEVN NDQVREARINGREINVTKKD SNRYTTYIPVQDPKLLDNLL TKNVKVVGEPPEEPLEHHHH HH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 97-104 represent a non-native affinity tag, residues 23-24 are a cloning artefact' _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment N-domain _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9545.674 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes GB CDL26129.1 . FtsH . . . . . . . . . . . . . . 25235 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 . 25235 1 2 . ALA . 25235 1 3 . SER . 25235 1 4 . GLU . 25235 1 5 . SER . 25235 1 6 . ASN . 25235 1 7 . GLY . 25235 1 8 . ARG . 25235 1 9 . LYS . 25235 1 10 . VAL . 25235 1 11 . ASP . 25235 1 12 . TYR . 25235 1 13 . SER . 25235 1 14 . THR . 25235 1 15 . PHE . 25235 1 16 . LEU . 25235 1 17 . GLN . 25235 1 18 . GLU . 25235 1 19 . VAL . 25235 1 20 . ASN . 25235 1 21 . ASN . 25235 1 22 . ASP . 25235 1 23 . GLN . 25235 1 24 . VAL . 25235 1 25 . ARG . 25235 1 26 . GLU . 25235 1 27 . ALA . 25235 1 28 . ARG . 25235 1 29 . ILE . 25235 1 30 . ASN . 25235 1 31 . GLY . 25235 1 32 . ARG . 25235 1 33 . GLU . 25235 1 34 . ILE . 25235 1 35 . ASN . 25235 1 36 . VAL . 25235 1 37 . THR . 25235 1 38 . LYS . 25235 1 39 . LYS . 25235 1 40 . ASP . 25235 1 41 . SER . 25235 1 42 . ASN . 25235 1 43 . ARG . 25235 1 44 . TYR . 25235 1 45 . THR . 25235 1 46 . THR . 25235 1 47 . TYR . 25235 1 48 . ILE . 25235 1 49 . PRO . 25235 1 50 . VAL . 25235 1 51 . GLN . 25235 1 52 . ASP . 25235 1 53 . PRO . 25235 1 54 . LYS . 25235 1 55 . LEU . 25235 1 56 . LEU . 25235 1 57 . ASP . 25235 1 58 . ASN . 25235 1 59 . LEU . 25235 1 60 . LEU . 25235 1 61 . THR . 25235 1 62 . LYS . 25235 1 63 . ASN . 25235 1 64 . VAL . 25235 1 65 . LYS . 25235 1 66 . VAL . 25235 1 67 . VAL . 25235 1 68 . GLY . 25235 1 69 . GLU . 25235 1 70 . PRO . 25235 1 71 . PRO . 25235 1 72 . GLU . 25235 1 73 . GLU . 25235 1 74 . PRO . 25235 1 75 . LEU . 25235 1 76 . GLU . 25235 1 77 . HIS . 25235 1 78 . HIS . 25235 1 79 . HIS . 25235 1 80 . HIS . 25235 1 81 . HIS . 25235 1 82 . HIS . 25235 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 25235 1 . ALA 2 2 25235 1 . SER 3 3 25235 1 . GLU 4 4 25235 1 . SER 5 5 25235 1 . ASN 6 6 25235 1 . GLY 7 7 25235 1 . ARG 8 8 25235 1 . LYS 9 9 25235 1 . VAL 10 10 25235 1 . ASP 11 11 25235 1 . TYR 12 12 25235 1 . SER 13 13 25235 1 . THR 14 14 25235 1 . PHE 15 15 25235 1 . LEU 16 16 25235 1 . GLN 17 17 25235 1 . GLU 18 18 25235 1 . VAL 19 19 25235 1 . ASN 20 20 25235 1 . ASN 21 21 25235 1 . ASP 22 22 25235 1 . GLN 23 23 25235 1 . VAL 24 24 25235 1 . ARG 25 25 25235 1 . GLU 26 26 25235 1 . ALA 27 27 25235 1 . ARG 28 28 25235 1 . ILE 29 29 25235 1 . ASN 30 30 25235 1 . GLY 31 31 25235 1 . ARG 32 32 25235 1 . GLU 33 33 25235 1 . ILE 34 34 25235 1 . ASN 35 35 25235 1 . VAL 36 36 25235 1 . THR 37 37 25235 1 . LYS 38 38 25235 1 . LYS 39 39 25235 1 . ASP 40 40 25235 1 . SER 41 41 25235 1 . ASN 42 42 25235 1 . ARG 43 43 25235 1 . TYR 44 44 25235 1 . THR 45 45 25235 1 . THR 46 46 25235 1 . TYR 47 47 25235 1 . ILE 48 48 25235 1 . PRO 49 49 25235 1 . VAL 50 50 25235 1 . GLN 51 51 25235 1 . ASP 52 52 25235 1 . PRO 53 53 25235 1 . LYS 54 54 25235 1 . LEU 55 55 25235 1 . LEU 56 56 25235 1 . ASP 57 57 25235 1 . ASN 58 58 25235 1 . LEU 59 59 25235 1 . LEU 60 60 25235 1 . THR 61 61 25235 1 . LYS 62 62 25235 1 . ASN 63 63 25235 1 . VAL 64 64 25235 1 . LYS 65 65 25235 1 . VAL 66 66 25235 1 . VAL 67 67 25235 1 . GLY 68 68 25235 1 . GLU 69 69 25235 1 . PRO 70 70 25235 1 . PRO 71 71 25235 1 . GLU 72 72 25235 1 . GLU 73 73 25235 1 . PRO 74 74 25235 1 . LEU 75 75 25235 1 . GLU 76 76 25235 1 . HIS 77 77 25235 1 . HIS 78 78 25235 1 . HIS 79 79 25235 1 . HIS 80 80 25235 1 . HIS 81 81 25235 1 . HIS 82 82 25235 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 25235 _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 $FtsH-N . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 25235 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 25235 _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 $FtsH-N . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'C41 (DE3)' . . . . . pET28b . . . 25235 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-labelled _Sample.Sf_category sample _Sample.Sf_framecode 15N-labelled _Sample.Entry_ID 25235 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 FtsH-N '[U-100% 15N]' . . 1 $FtsH-N . . 0.7 . . mM . . . . 25235 1 2 'sodium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 25235 1 3 'sodium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 25235 1 stop_ save_ save_13C-15N-labelled _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N-labelled _Sample.Entry_ID 25235 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 FtsH-N '[U-100% 13C; U-100% 15N]' . . 1 $FtsH-N . . 0.7 . . mM . . . . 25235 2 2 'sodium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 25235 2 3 'sodium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 25235 2 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 25235 _Sample_condition_list.ID 1 _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' 0.105 . M 25235 1 pH 7.2 . pH 25235 1 pressure 1 . atm 25235 1 temperature 298 . K 25235 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25235 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25235 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25235 1 processing 25235 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25235 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25235 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25235 2 'data analysis' 25235 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25235 _Software.ID 3 _Software.Name X-PLOR_NIH _Software.Version 2.9.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25235 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25235 3 'structure solution' 25235 3 stop_ save_ save_NMR-SPIRIT _Software.Sf_category software _Software.Sf_framecode NMR-SPIRIT _Software.Entry_ID 25235 _Software.ID 4 _Software.Name NMR-SPIRIT _Software.Version 1.1 _Software.Details '3D-NOESY back-calculation suite' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'In house' . . 25235 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25235 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600 _NMR_spectrometer.Entry_ID 25235 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_750 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 750 _NMR_spectrometer.Entry_ID 25235 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 900 _NMR_spectrometer.Entry_ID 25235 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 25235 _NMR_spectrometer_list.ID 1 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 1 600 Bruker Avance . 600 . . . 25235 1 2 750 Bruker DMX . 750 . . . 25235 1 3 900 Bruker Avance . 900 . . . 25235 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 25235 _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 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $600 . . . . . . . . . . . . . . . . 25235 1 2 '3D HNCACB' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $600 . . . . . . . . . . . . . . . . 25235 1 3 '3D HNCO' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $600 . . . . . . . . . . . . . . . . 25235 1 4 '3D HN(CA)CO' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $600 . . . . . . . . . . . . . . . . 25235 1 5 '3D C(CO)NH' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $600 . . . . . . . . . . . . . . . . 25235 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $600 . . . . . . . . . . . . . . . . 25235 1 7 '3D CCH NOESY' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $sample_conditions_1 . . . 2 $750 . . . . . . . . . . . . . . . . 25235 1 8 '3D CNH NOESY' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $sample_conditions_1 . . . 3 $900 . . . . . . . . . . . . . . . . 25235 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $15N-labelled isotropic . . 1 $sample_conditions_1 . . . 3 $900 . . . . . . . . . . . . . . . . 25235 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $sample_conditions_1 . . . 3 $900 . . . . . . . . . . . . . . . . 25235 1 11 '3D HNHA' no . . . . . . . . . . 1 $15N-labelled isotropic . . 1 $sample_conditions_1 . . . 3 $900 . . . . . . . . . . . . . . . . 25235 1 12 '3D HNHB' no . . . . . . . . . . 1 $15N-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $600 . . . . . . . . . . . . . . . . 25235 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 25235 _Chem_shift_reference.ID 1 _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 2.60 . indirect 0.251449530 . . . . . 25235 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25235 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 25235 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 25235 _Assigned_chem_shift_list.ID 1 _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 '3D CBCA(CO)NH' . . . 25235 1 2 '3D HNCACB' . . . 25235 1 3 '3D HNCO' . . . 25235 1 4 '3D HN(CA)CO' . . . 25235 1 5 '3D C(CO)NH' . . . 25235 1 6 '3D HCCH-TOCSY' . . . 25235 1 11 '3D HNHA' . . . 25235 1 12 '3D HNHB' . . . 25235 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 . . 25235 1 2 $SPARKY . . 25235 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.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 26 26 GLU H H 1 8.20 0.02 . 1 . . . A 26 GLU H . 25235 1 2 . 1 1 26 26 GLU HA H 1 5.30 0.02 . 1 . . . A 26 GLU HA . 25235 1 3 . 1 1 26 26 GLU HB2 H 1 1.88 0.02 . 1 . . . A 26 GLU HB2 . 25235 1 4 . 1 1 26 26 GLU HB3 H 1 1.81 0.02 . 1 . . . A 26 GLU HB3 . 25235 1 5 . 1 1 26 26 GLU HG2 H 1 2.04 0.02 . 2 . . . A 26 GLU HG2 . 25235 1 6 . 1 1 26 26 GLU HG3 H 1 1.93 0.02 . 2 . . . A 26 GLU HG3 . 25235 1 7 . 1 1 26 26 GLU C C 13 172.42 0.05 . 1 . . . A 26 GLU C . 25235 1 8 . 1 1 26 26 GLU CA C 13 54.62 0.05 . 1 . . . A 26 GLU CA . 25235 1 9 . 1 1 26 26 GLU CB C 13 34.81 0.05 . 1 . . . A 26 GLU CB . 25235 1 10 . 1 1 26 26 GLU CG C 13 37.28 0.05 . 1 . . . A 26 GLU CG . 25235 1 11 . 1 1 26 26 GLU N N 15 119.26 0.05 . 1 . . . A 26 GLU N . 25235 1 12 . 1 1 42 42 ASN H H 1 8.42 0.02 . 1 . . . A 42 ASN H . 25235 1 13 . 1 1 42 42 ASN HA H 1 4.64 0.02 . 1 . . . A 42 ASN HA . 25235 1 14 . 1 1 42 42 ASN HB2 H 1 3.08 0.02 . 1 . . . A 42 ASN HB2 . 25235 1 15 . 1 1 42 42 ASN HB3 H 1 2.71 0.02 . 1 . . . A 42 ASN HB3 . 25235 1 16 . 1 1 42 42 ASN HD21 H 1 7.56 0.02 . 1 . . . A 42 ASN HD21 . 25235 1 17 . 1 1 42 42 ASN HD22 H 1 6.98 0.02 . 1 . . . A 42 ASN HD22 . 25235 1 18 . 1 1 42 42 ASN C C 13 174.04 0.05 . 1 . . . A 42 ASN C . 25235 1 19 . 1 1 42 42 ASN CA C 13 54.91 0.05 . 1 . . . A 42 ASN CA . 25235 1 20 . 1 1 42 42 ASN CB C 13 39.42 0.05 . 1 . . . A 42 ASN CB . 25235 1 21 . 1 1 42 42 ASN N N 15 121.32 0.05 . 1 . . . A 42 ASN N . 25235 1 22 . 1 1 42 42 ASN ND2 N 15 114.62 0.05 . 1 . . . A 42 ASN ND2 . 25235 1 23 . 1 1 71 71 PRO HA H 1 4.37 0.02 . 1 . . . A 71 PRO HA . 25235 1 24 . 1 1 71 71 PRO HB2 H 1 1.84 0.02 . 1 . . . A 71 PRO HB2 . 25235 1 25 . 1 1 71 71 PRO HB3 H 1 2.19 0.02 . 1 . . . A 71 PRO HB3 . 25235 1 26 . 1 1 71 71 PRO HG2 H 1 1.95 0.02 . 1 . . . A 71 PRO HG2 . 25235 1 27 . 1 1 71 71 PRO HG3 H 1 1.95 0.02 . 1 . . . A 71 PRO HG3 . 25235 1 28 . 1 1 71 71 PRO HD2 H 1 3.72 0.02 . 1 . . . A 71 PRO HD2 . 25235 1 29 . 1 1 71 71 PRO HD3 H 1 3.72 0.02 . 1 . . . A 71 PRO HD3 . 25235 1 30 . 1 1 71 71 PRO C C 13 176.52 0.05 . 1 . . . A 71 PRO C . 25235 1 31 . 1 1 71 71 PRO CA C 13 62.76 0.05 . 1 . . . A 71 PRO CA . 25235 1 32 . 1 1 71 71 PRO CB C 13 31.72 0.05 . 1 . . . A 71 PRO CB . 25235 1 33 . 1 1 71 71 PRO CG C 13 27.45 0.05 . 1 . . . A 71 PRO CG . 25235 1 34 . 1 1 71 71 PRO CD C 13 50.69 0.05 . 1 . . . A 71 PRO CD . 25235 1 stop_ save_