data_26504 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26504 _Entry.Title ; A Dynamic Pharmacophore Drives the Interaction between Psalmotoxin-1 and the Putative Drug Target Acid-Sensing Ion Channel 1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-01-15 _Entry.Accession_date 2015-01-15 _Entry.Last_release_date 2015-01-27 _Entry.Original_release_date 2015-01-27 _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 Natalie Saez . J. . 26504 2 Mehdi Mobli . . . 26504 3 Michael Bieri . . . 26504 4 Irene Chassagnon . R. . 26504 5 Alpeshkumar Malde . K. . 26504 6 Roland Gamsjaeger . . . 26504 7 Alan Mark . E. . 26504 8 Paul Gooley . R. . 26504 9 Lachlan Rash . D. . 26504 10 Glenn King . F. . 26504 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID order_parameters 1 26504 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'order parameters' 31 26504 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 . . 2015-01-27 2015-01-15 original author . 26504 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26504 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21825095 _Citation.Full_citation . _Citation.Title 'A Dynamic Pharmacophore Drives the Interaction between Psalmotoxin-1 and the Putative Drug Target Acid-Sensing Ion Channel 1a' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Pharmacol.' _Citation.Journal_name_full . _Citation.Journal_volume 80 _Citation.Journal_issue 5 _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 796 _Citation.Page_last 808 _Citation.Year 2011 _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.Entry_ID _Citation_author.Citation_ID 1 Natalie Saez . J. . 26504 1 2 Mehdi Mobli . . . 26504 1 3 Michael Bieri . . . 26504 1 4 Irene Chassagnon . R. . 26504 1 5 Alpeshkumar Malde . K. . 26504 1 6 Roland Gamsjaeger . . . 26504 1 7 Alan Mark . E. . 26504 1 8 Paul Gooley . R. . 26504 1 9 Lachlan Rash . D. . 26504 1 10 Glenn King . F. . 26504 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26504 _Assembly.ID 1 _Assembly.Name TRTX-Pc1a _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 TRTX-Pc1a 1 $TRTX-Pc1a A . yes native no no . . . 26504 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . 26504 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 26504 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 26504 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TRTX-Pc1a _Entity.Sf_category entity _Entity.Sf_framecode TRTX-Pc1a _Entity.Entry_ID 26504 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TRTX-Pc1a _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EDCIPKWKGCVNRHGDCCEG LECWKRRRSFEVCVPKTPKT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1 no BMRB 16468 . PcTx1 . . . . . 100.00 41 100.00 100.00 1.41e-19 . . . . 26504 1 2 no PDB 1LMM . "Solution Structure Of Psmalmotoxin 1, The First Characterized Specific Blocker Of Asic1a Na+ Channel" . . . . . 100.00 40 100.00 100.00 1.84e-19 . . . . 26504 1 3 no PDB 2KNI . "High-resolution Solution Structure Of The Asic1a Blocker Pctx1" . . . . . 100.00 41 100.00 100.00 1.41e-19 . . . . 26504 1 4 no PDB 3S3X . "Structure Of Chicken Acid-Sensing Ion Channel 1 At 3.0 A Resolution In Complex With Psalmotoxin" . . . . . 92.50 37 100.00 100.00 1.86e-17 . . . . 26504 1 5 no PDB 4FZ0 . "Crystal Structure Of Acid-Sensing Ion Channel In Complex With Psalmotoxin 1 At Low Ph" . . . . . 100.00 40 100.00 100.00 1.84e-19 . . . . 26504 1 6 no PDB 4FZ1 . "Crystal Structure Of Acid-Sensing Ion Channel In Complex With Psalmotoxin 1 At High Ph" . . . . . 100.00 40 100.00 100.00 1.84e-19 . . . . 26504 1 7 no SP P60514 . "RecName: Full=Pi-theraphotoxin-Pc1a; Short=Pi-TRTX-Pc1a; AltName: Full=PcTx1; AltName: Full=Psalmotoxin-1" . . . . . 100.00 40 100.00 100.00 1.84e-19 . . . . 26504 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 1 GLU . 26504 1 2 2 ASP . 26504 1 3 3 CYS . 26504 1 4 4 ILE . 26504 1 5 5 PRO . 26504 1 6 6 LYS . 26504 1 7 7 TRP . 26504 1 8 8 LYS . 26504 1 9 9 GLY . 26504 1 10 10 CYS . 26504 1 11 11 VAL . 26504 1 12 12 ASN . 26504 1 13 13 ARG . 26504 1 14 14 HIS . 26504 1 15 15 GLY . 26504 1 16 16 ASP . 26504 1 17 17 CYS . 26504 1 18 18 CYS . 26504 1 19 19 GLU . 26504 1 20 20 GLY . 26504 1 21 21 LEU . 26504 1 22 22 GLU . 26504 1 23 23 CYS . 26504 1 24 24 TRP . 26504 1 25 25 LYS . 26504 1 26 26 ARG . 26504 1 27 27 ARG . 26504 1 28 28 ARG . 26504 1 29 29 SER . 26504 1 30 30 PHE . 26504 1 31 31 GLU . 26504 1 32 32 VAL . 26504 1 33 33 CYS . 26504 1 34 34 VAL . 26504 1 35 35 PRO . 26504 1 36 36 LYS . 26504 1 37 37 THR . 26504 1 38 38 PRO . 26504 1 39 39 LYS . 26504 1 40 40 THR . 26504 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 . GLU 1 1 26504 1 . ASP 2 2 26504 1 . CYS 3 3 26504 1 . ILE 4 4 26504 1 . PRO 5 5 26504 1 . LYS 6 6 26504 1 . TRP 7 7 26504 1 . LYS 8 8 26504 1 . GLY 9 9 26504 1 . CYS 10 10 26504 1 . VAL 11 11 26504 1 . ASN 12 12 26504 1 . ARG 13 13 26504 1 . HIS 14 14 26504 1 . GLY 15 15 26504 1 . ASP 16 16 26504 1 . CYS 17 17 26504 1 . CYS 18 18 26504 1 . GLU 19 19 26504 1 . GLY 20 20 26504 1 . LEU 21 21 26504 1 . GLU 22 22 26504 1 . CYS 23 23 26504 1 . TRP 24 24 26504 1 . LYS 25 25 26504 1 . ARG 26 26 26504 1 . ARG 27 27 26504 1 . ARG 28 28 26504 1 . SER 29 29 26504 1 . PHE 30 30 26504 1 . GLU 31 31 26504 1 . VAL 32 32 26504 1 . CYS 33 33 26504 1 . VAL 34 34 26504 1 . PRO 35 35 26504 1 . LYS 36 36 26504 1 . THR 37 37 26504 1 . PRO 38 38 26504 1 . LYS 39 39 26504 1 . THR 40 40 26504 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 26504 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $TRTX-Pc1a . 179874 organism . 'Psalmopoeus cambridgei' 'Trinidad chevron tarantula' . . Eukaryota Metazoa Psalmopoeus cambridgei . . . . . . . . . . . . . . . . . . . . . 26504 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 26504 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $TRTX-Pc1a . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . BL21(DE3) . . . . . . 26504 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26504 _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 TRTX-Pc1a '[U-100% 13C; U-100% 15N]' . . 1 $TRTX-Pc1a . . 450 . . uM . . . . 26504 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26504 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26504 1 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 26504 _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 temperature 298 . K 26504 1 pH 6.0 . pH 26504 1 pressure 1 . atm 26504 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26504 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26504 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26504 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26504 _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 . . 26504 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26504 2 stop_ save_ save_NESSY _Software.Sf_category software _Software.Sf_framecode NESSY _Software.Entry_ID 26504 _Software.ID 3 _Software.Name NESSY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rowden White' . . 26504 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data fitting' 26504 3 'Model selection' 26504 3 'Model simulation' 26504 3 stop_ save_ save_relaxGUI _Software.Sf_category software _Software.Sf_framecode relaxGUI _Software.Entry_ID 26504 _Software.ID 4 _Software.Name relaxGUI _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bieri et al, 2011' . . 26504 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Model-free analysis' 26504 4 stop_ save_ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 26504 _Software.ID 5 _Software.Name HADDOCK _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Alexandre Bonvin' . . 26504 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26504 5 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 26504 _Software.ID 6 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 26504 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 26504 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26504 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26504 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 26504 _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 spectrometer_1 Bruker Avance . 600 . . . 26504 1 2 spectrometer_2 Bruker Avance . 800 . . . 26504 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 26504 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26504 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26504 1 3 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26504 1 4 HNCO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26504 1 5 '3D H(CC)(CO)NH- TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26504 1 6 (H)CC(CO)NH-TOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26504 1 7 HCC(CO)NH-TOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26504 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 26504 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details ; Model selection for model-free models (model0 = {}, model1 = {S2}, model2 = {S2, te}, model3 = {S2, Rex}, model4 = { S2, te, Rex }, model5 = {S2, S2f, ts}, model6 = {S2, tf, S2f, ts}, model7 = {S2, S2f, ts, Rex}, model8 = {S2, tf, S2f, ts, Rex}, model9 = {Rex}) was performed using Akaike information criteria (d'Auvergne and Gooley, 2003; d'Auvergne and Gooley, 2008a). ; _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 '2D 1H-15N HSQC' . . . 26504 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $NESSY . . 26504 1 4 $relaxGUI . . 26504 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 ASP N N 15 0.649 0.05 . . . . . . 2.850 4.94 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 2 . 1 1 3 3 CYS N N 15 0.521 0.03 . . . . . . . . . 'S2, S2f, ts' . . . . . . . . . . . . . 26504 1 3 . 1 1 4 4 ILE N N 15 0.859 0.00 . . . . . . . . . S2 . . . . . . . . . . . . . 26504 1 4 . 1 1 6 6 LYS N N 15 0.834 0.00 . . . . . . . . . 'S2, te' . . . . . . . . . . . . . 26504 1 5 . 1 1 7 7 TRP N N 15 0.878 0.03 . . . . . . . . . S2 . . . . . . . . . . . . . 26504 1 6 . 1 1 8 8 LYS N N 15 0.785 0.01 . . . . . . 2.15 1.13 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 7 . 1 1 9 9 GLY N N 15 0.813 0.00 . . . . . . . . . S2 . . . . . . . . . . . . . 26504 1 8 . 1 1 10 10 CYS N N 15 0.871 0.00 . . . . . . . . . S2 . . . . . . . . . . . . . 26504 1 9 . 1 1 12 12 ASN N N 15 0.619 0.03 2.27 7.74 . . . . 1.10 2.96 . 'S2, te, Rex' . . . . . . . . . . . . . 26504 1 10 . 1 1 13 13 ARG N N 15 0.806 0.02 . . . . . . 2.68 2.16 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 11 . 1 1 14 14 HIS N N 15 0.494 0.27 . . . . . . 1.22 1.17 . 'S2, S2f, ts, Rex' . . . . . . . . . . . . . 26504 1 12 . 1 1 15 15 GLY N N 15 0.851 0.02 . . . . . . 1.27 1.80 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 13 . 1 1 16 16 ASP N N 15 0.798 0.00 9.77 6.24 . . . . 4.28 7.55 . 'S2, te, Rex' . . . . . . . . . . . . . 26504 1 14 . 1 1 17 17 CYS N N 15 0.805 0.00 . . . . . . 7.88 3.94 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 15 . 1 1 18 18 CYS N N 15 0.752 0.00 . . . . . . 2.48 4.65 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 16 . 1 1 19 19 GLU N N 15 0.708 0.00 . . . . . . 4.77 3.51 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 17 . 1 1 20 20 GLY N N 15 0.708 0.00 . . . . . . 1.39 3.24 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 18 . 1 1 22 22 GLU N N 15 0.797 0.00 . . . . . . 1.81 6.27 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 19 . 1 1 23 23 CYS N N 15 0.828 0.00 . . . . . . . . . 'S2, te' . . . . . . . . . . . . . 26504 1 20 . 1 1 24 24 TRP N N 15 0.817 0.01 . . . . . . 4.33 1.62 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 21 . 1 1 25 25 LYS N N 15 0.740 0.01 . . . . . . 3.14 1.43 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 22 . 1 1 27 27 ARG N N 15 0.666 0.01 1.25 4.47 . . . . 1.39 1.85 . 'S2, te, Rex' . . . . . . . . . . . . . 26504 1 23 . 1 1 28 28 ARG N N 15 0.666 0.08 5.23 1.89 . . . . 5.36 9.81 . 'S2, te, Rex' . . . . . . . . . . . . . 26504 1 24 . 1 1 29 29 SER N N 15 0.731 0.04 . . . . . . 3.46 1.95 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 25 . 1 1 30 30 PHE N N 15 0.710 0.02 . . . . . . 8.81 1.56 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 26 . 1 1 32 32 VAL N N 15 0.142 0.04 . . . . . . . . . 'S2, te' . . . . . . . . . . . . . 26504 1 27 . 1 1 33 33 CYS N N 15 0.806 0.00 . . . . . . 1.26 6.67 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 28 . 1 1 34 34 VAL N N 15 0.802 0.00 . . . . . . 3.67 8.35 . 'S2, Rex' . . . . . . . . . . . . . 26504 1 29 . 1 1 36 36 LYS N N 15 0.803 0.00 . . . . . . . . . 'S2, te' . . . . . . . . . . . . . 26504 1 30 . 1 1 37 37 THR N N 15 0.773 0.04 . . . . . . . . . 'S2, te' . . . . . . . . . . . . . 26504 1 31 . 1 1 39 39 LYS N N 15 0.397 0.00 . . . . . . . . . 'S2, S2f, ts' . . . . . . . . . . . . . 26504 1 stop_ save_