data_19157 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19157 _Entry.Title ; ATOMIC-RESOLUTION STRUCTURE OF A CROSS-BETA QUADRUPLET AMYLOID FIBRIL DETERMINED BY SOLID-STATE MAGIC ANGLE SPINNING NMR AND CRYO-EM ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-10 _Entry.Accession_date 2013-04-10 _Entry.Last_release_date 2013-04-10 _Entry.Original_release_date 2013-04-10 _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 SOLID-STATE _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 Anthony Fitzpatrick . William. . . 19157 2 G. Debelouchina . T. . . 19157 3 M. Bayro . J. . . 19157 4 D. Clare . K. . . 19157 5 M. Caporini . A. . . 19157 6 V. Bajaj . S. . . 19157 7 C. Jaroniec . P. . . 19157 8 L. Wang . . . . 19157 9 V. Ladizhansky . . . . 19157 10 S. Muller . . . . 19157 11 C. Macphee . E. . . 19157 12 C. Waudby . A. . . 19157 13 H. Mott . R. . . 19157 14 A. 'De simone' . . . . 19157 15 T. Knowles . P.J. . . 19157 16 H. Saibil . R. . . 19157 17 M. Vendruscolo . . . . 19157 18 E. Orlova . V. . . 19157 19 R. Griffin . G. . . 19157 20 C. Dobson . M. . . 19157 21 M. Bajaj . . . . 19157 22 A. De-simone . . . . 19157 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' . 19157 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . FitzpatrickGroup . 19157 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Amyloid . 19157 'PROTEIN FIBRIL' . 19157 'cross-beta structure' . 19157 polymorphism . 19157 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19157 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 52 19157 '15N chemical shifts' 9 19157 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 . . 2013-05-14 . original BMRB . 19157 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 3ZPK 'ATOMIC-RESOLUTION STRUCTURE OF A CROSS-BETA QUADRUPLET AMYLOID FIBRIL' 19157 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19157 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23513222 _Citation.Full_citation . _Citation.Title ; ATOMIC STRUCTURE AND HIERARCHICAL ASSEMBLY OF A CROSS-BETA AMYLOID FIBRIL. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 110 _Citation.Journal_issue 14 _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 5468 _Citation.Page_last 5473 _Citation.Year 2013 _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 Anthony Fitzpatrick . William. . . 19157 1 2 G. Debelouchina . T. . . 19157 1 3 M. Bayro . J. . . 19157 1 4 D. Clare . K. . . 19157 1 5 M. Caporini . A. . . 19157 1 6 V. Bajaj . S. . . 19157 1 7 C. Jaroniec . P. . . 19157 1 8 L. Wang . . . . 19157 1 9 V. Ladizhansky . . . . 19157 1 10 S. Muller . . . . 19157 1 11 C. Macphee . E. . . 19157 1 12 C. Waudby . A. . . 19157 1 13 H. Mott . R. . . 19157 1 14 A. 'De simone' . . . . 19157 1 15 T. Knowles . P.J. . . 19157 1 16 H. Saibil . R. . . 19157 1 17 M. Vendruscolo . . . . 19157 1 18 E. Orlova . V. . . 19157 1 19 R. Griffin . G. . . 19157 1 20 C. Dobson . M. . . 19157 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19157 _Assembly.ID 1 _Assembly.Name 'Atomic-resolution structure of a quadruplet cross-beta amyloid fibril' _Assembly.BMRB_code . _Assembly.Number_of_components 48 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 57522.1344 _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 'TRANSTHYRETIN (chain A), 1' 1 $TRANSTHYRETIN_(chain_A) A . yes native no no . . . 19157 1 2 'TRANSTHYRETIN (chain A), 2' 1 $TRANSTHYRETIN_(chain_A) B . no native no no . . . 19157 1 3 'TRANSTHYRETIN (chain A), 3' 1 $TRANSTHYRETIN_(chain_A) C . no native no no . . . 19157 1 4 'TRANSTHYRETIN (chain A), 4' 1 $TRANSTHYRETIN_(chain_A) D . no native no no . . . 19157 1 5 'TRANSTHYRETIN (chain A), 5' 1 $TRANSTHYRETIN_(chain_A) E . no native no no . . . 19157 1 6 'TRANSTHYRETIN (chain A), 6' 1 $TRANSTHYRETIN_(chain_A) F . no native no no . . . 19157 1 7 'TRANSTHYRETIN (chain A), 7' 1 $TRANSTHYRETIN_(chain_A) G . no native no no . . . 19157 1 8 'TRANSTHYRETIN (chain A), 8' 1 $TRANSTHYRETIN_(chain_A) H . no native no no . . . 19157 1 9 'TRANSTHYRETIN (chain A), 9' 1 $TRANSTHYRETIN_(chain_A) I . no native no no . . . 19157 1 10 'TRANSTHYRETIN (chain A), 10' 1 $TRANSTHYRETIN_(chain_A) J . no native no no . . . 19157 1 11 'TRANSTHYRETIN (chain A), 11' 1 $TRANSTHYRETIN_(chain_A) K . no native no no . . . 19157 1 12 'TRANSTHYRETIN (chain A), 12' 1 $TRANSTHYRETIN_(chain_A) L . no native no no . . . 19157 1 13 'TRANSTHYRETIN (chain A), 13' 1 $TRANSTHYRETIN_(chain_A) M . no native no no . . . 19157 1 14 'TRANSTHYRETIN (chain A), 14' 1 $TRANSTHYRETIN_(chain_A) N . no native no no . . . 19157 1 15 'TRANSTHYRETIN (chain A), 15' 1 $TRANSTHYRETIN_(chain_A) O . no native no no . . . 19157 1 16 'TRANSTHYRETIN (chain A), 16' 1 $TRANSTHYRETIN_(chain_A) P . no native no no . . . 19157 1 17 'TRANSTHYRETIN (chain A), 17' 1 $TRANSTHYRETIN_(chain_A) Q . no native no no . . . 19157 1 18 'TRANSTHYRETIN (chain A), 18' 1 $TRANSTHYRETIN_(chain_A) R . no native no no . . . 19157 1 19 'TRANSTHYRETIN (chain A), 19' 1 $TRANSTHYRETIN_(chain_A) S . no native no no . . . 19157 1 20 'TRANSTHYRETIN (chain A), 20' 1 $TRANSTHYRETIN_(chain_A) T . no native no no . . . 19157 1 21 'TRANSTHYRETIN (chain A), 21' 1 $TRANSTHYRETIN_(chain_A) U . no native no no . . . 19157 1 22 'TRANSTHYRETIN (chain A), 22' 1 $TRANSTHYRETIN_(chain_A) V . no native no no . . . 19157 1 23 'TRANSTHYRETIN (chain A), 23' 1 $TRANSTHYRETIN_(chain_A) W . no native no no . . . 19157 1 24 'TRANSTHYRETIN (chain A), 24' 1 $TRANSTHYRETIN_(chain_A) X . no native no no . . . 19157 1 25 'TRANSTHYRETIN (chain A), 25' 1 $TRANSTHYRETIN_(chain_A) Y . no native no no . . . 19157 1 26 'TRANSTHYRETIN (chain A), 26' 1 $TRANSTHYRETIN_(chain_A) Z . no native no no . . . 19157 1 27 'TRANSTHYRETIN (chain A), 27' 1 $TRANSTHYRETIN_(chain_A) a . no native no no . . . 19157 1 28 'TRANSTHYRETIN (chain A), 28' 1 $TRANSTHYRETIN_(chain_A) b . no native no no . . . 19157 1 29 'TRANSTHYRETIN (chain A), 29' 1 $TRANSTHYRETIN_(chain_A) c . no native no no . . . 19157 1 30 'TRANSTHYRETIN (chain A), 30' 1 $TRANSTHYRETIN_(chain_A) d . no native no no . . . 19157 1 31 'TRANSTHYRETIN (chain A), 31' 1 $TRANSTHYRETIN_(chain_A) e . no native no no . . . 19157 1 32 'TRANSTHYRETIN (chain A), 32' 1 $TRANSTHYRETIN_(chain_A) f . no native no no . . . 19157 1 33 'TRANSTHYRETIN (chain A), 33' 1 $TRANSTHYRETIN_(chain_A) g . no native no no . . . 19157 1 34 'TRANSTHYRETIN (chain A), 34' 1 $TRANSTHYRETIN_(chain_A) h . no native no no . . . 19157 1 35 'TRANSTHYRETIN (chain A), 35' 1 $TRANSTHYRETIN_(chain_A) i . no native no no . . . 19157 1 36 'TRANSTHYRETIN (chain A), 36' 1 $TRANSTHYRETIN_(chain_A) j . no native no no . . . 19157 1 37 'TRANSTHYRETIN (chain A), 37' 1 $TRANSTHYRETIN_(chain_A) k . no native no no . . . 19157 1 38 'TRANSTHYRETIN (chain A), 38' 1 $TRANSTHYRETIN_(chain_A) l . no native no no . . . 19157 1 39 'TRANSTHYRETIN (chain A), 39' 1 $TRANSTHYRETIN_(chain_A) m . no native no no . . . 19157 1 40 'TRANSTHYRETIN (chain A), 40' 1 $TRANSTHYRETIN_(chain_A) n . no native no no . . . 19157 1 41 'TRANSTHYRETIN (chain A), 41' 1 $TRANSTHYRETIN_(chain_A) o . no native no no . . . 19157 1 42 'TRANSTHYRETIN (chain A), 42' 1 $TRANSTHYRETIN_(chain_A) p . no native no no . . . 19157 1 43 'TRANSTHYRETIN (chain A), 43' 1 $TRANSTHYRETIN_(chain_A) q . no native no no . . . 19157 1 44 'TRANSTHYRETIN (chain A), 44' 1 $TRANSTHYRETIN_(chain_A) r . no native no no . . . 19157 1 45 'TRANSTHYRETIN (chain A), 45' 1 $TRANSTHYRETIN_(chain_A) s . no native no no . . . 19157 1 46 'TRANSTHYRETIN (chain A), 46' 1 $TRANSTHYRETIN_(chain_A) t . no native no no . . . 19157 1 47 'TRANSTHYRETIN (chain A), 47' 1 $TRANSTHYRETIN_(chain_A) u . no native no no . . . 19157 1 48 'TRANSTHYRETIN (chain A), 48' 1 $TRANSTHYRETIN_(chain_A) v . no native no no . . . 19157 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TRANSTHYRETIN_(chain_A) _Entity.Sf_category entity _Entity.Sf_framecode TRANSTHYRETIN_(chain_A) _Entity.Entry_ID 19157 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TRANSTHYRETIN_(chain_A) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D,E,F, _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; YTIAALLSPYS ; _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'RESIDUES 125-135' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1198.3778 _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 1 yes UNP TTHY_RAT . P02767 . . . . . . . . . . . . . . 19157 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 . TYR . 19157 1 2 . THR . 19157 1 3 . ILE . 19157 1 4 . ALA . 19157 1 5 . ALA . 19157 1 6 . LEU . 19157 1 7 . LEU . 19157 1 8 . SER . 19157 1 9 . PRO . 19157 1 10 . TYR . 19157 1 11 . SER . 19157 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 . TYR 1 1 19157 1 . THR 2 2 19157 1 . ILE 3 3 19157 1 . ALA 4 4 19157 1 . ALA 5 5 19157 1 . LEU 6 6 19157 1 . LEU 7 7 19157 1 . SER 8 8 19157 1 . PRO 9 9 19157 1 . TYR 10 10 19157 1 . SER 11 11 19157 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 19157 _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 $TRANSTHYRETIN_(chain_A) . . organism . unknown unknown . . . . . . . . . . . . . . . . . . . 19157 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 19157 _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 $TRANSTHYRETIN_(chain_A) . 'chemical synthesis' . . . . . . . . . n/a . . . . . . 19157 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19157 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details n/a _Sample.Aggregate_sample_number . _Sample.Solvent_system '10% V/V ACETONITRILE/WATER' _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 'TRANSTHYRETIN (chain A)' 'natural abundance' . . 1 $TRANSTHYRETIN_(chain_A) . . na . . mM . . . . 19157 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 19157 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [0.0], temp [288.15], pressure [1], ionStrength [0.0]' 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 pH . . pH 19157 1 pressure 1.000 . atm 19157 1 temperature 288.150 . K 19157 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 19157 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . save_ save_CNSsolve _Software.Sf_category software _Software.Sf_framecode CNSsolve _Software.Entry_ID 19157 _Software.ID 2 _Software.Name CNSSOLVE _Software.Version any _Software.Details ; REFINEMENT DETAILS CAN BE FOUND IN THE CNSSOLVE CITATION ABOVE. OWING TO PROTEIN DATA BANK CONVENTIONS, PDB FILES CAN ONLY CONTAIN UP TO 62 INDEPENDENT CHAINS. THEREFORE, THE COORDINATES IN THIS ENTRY REPRESENT ONLY A SHORT SECTION OF THE FIBRIL. TO OBTAIN COORDINATES OF THE LONGER FIBRIL STRUCTURE, PLEASE CONTACT CMD44@CAM.AC.UK, MV245@CAM.AC.UK OR AWPFITZPATRICK@GMAIL.COM. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . 19157 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Custom_built-750 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Custom_built-750 _NMR_spectrometer.Entry_ID 19157 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Custom built' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_VARIAN_CUSTOM_BUILT-500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode VARIAN_CUSTOM_BUILT-500 _NMR_spectrometer.Entry_ID 19157 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model 'CUSTOM BUILT' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 19157 _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 Bruker_Custom_built-750 Bruker 'Custom built' . 750 . . . 19157 1 2 VARIAN_CUSTOM_BUILT-500 VARIAN 'CUSTOM BUILT' . 500 . . . 19157 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 19157 _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 '1D DQ-DRAWS' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $Bruker_Custom_built-750 . . . . . . . . . . . . . . . . 19157 1 2 REDOR no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $Bruker_Custom_built-750 . . . . . . . . . . . . . . . . 19157 1 3 ZF-TEDOR no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $Bruker_Custom_built-750 . . . . . . . . . . . . . . . . 19157 1 4 '2D PDSD' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $Bruker_Custom_built-750 . . . . . . . . . . . . . . . . 19157 1 5 '1D DQ-DRAWS' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $VARIAN_CUSTOM_BUILT-500 . . . . . . . . . . . . . . . . 19157 1 6 REDOR no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $VARIAN_CUSTOM_BUILT-500 . . . . . . . . . . . . . . . . 19157 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 19157 _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 adamantane 'methine carbon' . . . . ppm 31.47 external indirect 1.0 . . . . . 19157 1 N 15 adamantane 'methine carbon' . . . . ppm 31.47 external indirect . . . . . . 19157 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19157 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zpk/ebi/shifts.mr.txt.csh' _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 '1D DQ-DRAWS' 1 $sample_1 solid 19157 1 2 REDOR 1 $sample_1 solid 19157 1 3 ZF-TEDOR 1 $sample_1 solid 19157 1 4 '2D PDSD' 1 $sample_1 solid 19157 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 1 1 TYR C C 13 172.0 0.02 . 1 . 1 . . 1 TYR C . 19157 1 2 . 1 1 1 1 TYR CA C 13 56.3 0.02 . 1 . 2 . . 1 TYR CA . 19157 1 3 . 1 1 1 1 TYR CB C 13 36.5 0.02 . 1 . 3 . . 1 TYR CB . 19157 1 4 . 1 1 1 1 TYR CG C 13 124.5 0.02 . 1 . 4 . . 1 TYR CG . 19157 1 5 . 1 1 1 1 TYR CZ C 13 160.0 0.02 . 1 . 9 . . 1 TYR CZ . 19157 1 6 . 1 1 2 2 THR C C 13 173.5 0.02 . 1 . 11 . . 2 THR C . 19157 1 7 . 1 1 2 2 THR CA C 13 62.6 0.02 . 1 . 12 . . 2 THR CA . 19157 1 8 . 1 1 2 2 THR CB C 13 72.5 0.02 . 1 . 13 . . 2 THR CB . 19157 1 9 . 1 1 2 2 THR CG2 C 13 20.0 0.02 . 1 . 14 . . 2 THR CG2 . 19157 1 10 . 1 1 2 2 THR N N 15 117.0 0.02 . 1 . 15 . . 2 THR N . 19157 1 11 . 1 1 3 3 ILE C C 13 174.1 0.02 . 1 . 16 . . 3 ILE C . 19157 1 12 . 1 1 3 3 ILE CA C 13 60.2 0.02 . 1 . 17 . . 3 ILE CA . 19157 1 13 . 1 1 3 3 ILE CB C 13 41.8 0.02 . 1 . 18 . . 3 ILE CB . 19157 1 14 . 1 1 3 3 ILE CG1 C 13 28.2 0.02 . 1 . 19 . . 3 ILE CG1 . 19157 1 15 . 1 1 3 3 ILE CG2 C 13 17.0 0.02 . 1 . 20 . . 3 ILE CG2 . 19157 1 16 . 1 1 3 3 ILE CD1 C 13 14.6 0.02 . 1 . 21 . . 3 ILE CD1 . 19157 1 17 . 1 1 3 3 ILE N N 15 127.0 0.02 . 1 . 22 . . 3 ILE N . 19157 1 18 . 1 1 4 4 ALA C C 13 174.5 0.02 . 1 . 23 . . 4 ALA C . 19157 1 19 . 1 1 4 4 ALA CA C 13 49.9 0.02 . 1 . 24 . . 4 ALA CA . 19157 1 20 . 1 1 4 4 ALA CB C 13 22.1 0.02 . 1 . 25 . . 4 ALA CB . 19157 1 21 . 1 1 4 4 ALA N N 15 128.0 0.02 . 1 . 26 . . 4 ALA N . 19157 1 22 . 1 1 5 5 ALA C C 13 173.3 0.02 . 1 . 27 . . 5 ALA C . 19157 1 23 . 1 1 5 5 ALA CA C 13 50.3 0.02 . 1 . 28 . . 5 ALA CA . 19157 1 24 . 1 1 5 5 ALA CB C 13 22.9 0.02 . 1 . 29 . . 5 ALA CB . 19157 1 25 . 1 1 5 5 ALA N N 15 125.1 0.02 . 1 . 30 . . 5 ALA N . 19157 1 26 . 1 1 6 6 LEU C C 13 174.2 0.02 . 1 . 31 . . 6 LEU C . 19157 1 27 . 1 1 6 6 LEU CA C 13 54.4 0.02 . 1 . 32 . . 6 LEU CA . 19157 1 28 . 1 1 6 6 LEU CB C 13 45.5 0.02 . 1 . 33 . . 6 LEU CB . 19157 1 29 . 1 1 6 6 LEU CG C 13 29.4 0.02 . 1 . 34 . . 6 LEU CG . 19157 1 30 . 1 1 6 6 LEU CD1 C 13 23.9 0.02 . 2 . 35 . . 6 LEU CD1 . 19157 1 31 . 1 1 6 6 LEU CD2 C 13 28.2 0.02 . 2 . 36 . . 6 LEU CD2 . 19157 1 32 . 1 1 6 6 LEU N N 15 127.0 0.02 . 1 . 37 . . 6 LEU N . 19157 1 33 . 1 1 7 7 LEU C C 13 173.9 0.02 . 1 . 38 . . 7 LEU C . 19157 1 34 . 1 1 7 7 LEU CA C 13 54.1 0.02 . 1 . 39 . . 7 LEU CA . 19157 1 35 . 1 1 7 7 LEU CB C 13 44.3 0.02 . 1 . 40 . . 7 LEU CB . 19157 1 36 . 1 1 7 7 LEU CG C 13 29.9 0.02 . 1 . 41 . . 7 LEU CG . 19157 1 37 . 1 1 7 7 LEU CD1 C 13 27.7 0.02 . 2 . 42 . . 7 LEU CD1 . 19157 1 38 . 1 1 7 7 LEU CD2 C 13 25.3 0.02 . 2 . 43 . . 7 LEU CD2 . 19157 1 39 . 1 1 7 7 LEU N N 15 127.5 0.02 . 1 . 44 . . 7 LEU N . 19157 1 40 . 1 1 8 8 SER C C 13 173.6 0.02 . 1 . 45 . . 8 SER C . 19157 1 41 . 1 1 8 8 SER CA C 13 55.4 0.02 . 1 . 46 . . 8 SER CA . 19157 1 42 . 1 1 8 8 SER CB C 13 63.2 0.02 . 1 . 47 . . 8 SER CB . 19157 1 43 . 1 1 8 8 SER N N 15 117.2 0.02 . 1 . 48 . . 8 SER N . 19157 1 44 . 1 1 9 9 PRO C C 13 174.8 0.02 . 1 . 49 . . 9 PRO C . 19157 1 45 . 1 1 9 9 PRO CA C 13 62.6 0.02 . 1 . 50 . . 9 PRO CA . 19157 1 46 . 1 1 9 9 PRO CB C 13 32.6 0.02 . 1 . 51 . . 9 PRO CB . 19157 1 47 . 1 1 9 9 PRO CG C 13 28.0 0.02 . 1 . 52 . . 9 PRO CG . 19157 1 48 . 1 1 9 9 PRO CD C 13 49.6 0.02 . 1 . 53 . . 9 PRO CD . 19157 1 49 . 1 1 9 9 PRO N N 15 135.8 0.02 . 1 . 54 . . 9 PRO N . 19157 1 50 . 1 1 10 10 TYR C C 13 173.6 0.02 . 1 . 55 . . 10 TYR C . 19157 1 51 . 1 1 10 10 TYR CA C 13 57.7 0.02 . 1 . 56 . . 10 TYR CA . 19157 1 52 . 1 1 10 10 TYR CB C 13 43.8 0.02 . 1 . 57 . . 10 TYR CB . 19157 1 53 . 1 1 10 10 TYR CG C 13 128.7 0.02 . 1 . 58 . . 10 TYR CG . 19157 1 54 . 1 1 10 10 TYR CD1 C 13 133.6 0.02 . 3 . 59 . . 10 TYR CD1 . 19157 1 55 . 1 1 10 10 TYR CD2 C 13 133.6 0.02 . 3 . 60 . . 10 TYR CD2 . 19157 1 56 . 1 1 10 10 TYR CE1 C 13 118.3 0.02 . 3 . 61 . . 10 TYR CE1 . 19157 1 57 . 1 1 10 10 TYR CE2 C 13 118.3 0.02 . 3 . 62 . . 10 TYR CE2 . 19157 1 58 . 1 1 10 10 TYR CZ C 13 157.4 0.02 . 1 . 63 . . 10 TYR CZ . 19157 1 59 . 1 1 10 10 TYR N N 15 127.3 0.02 . 1 . 64 . . 10 TYR N . 19157 1 60 . 1 1 11 11 SER C C 13 181.9 0.02 . 1 . 65 . . 11 SER C . 19157 1 61 . 1 1 11 11 SER CA C 13 57.8 0.02 . 1 . 66 . . 11 SER CA . 19157 1 stop_ save_