data_17221 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17221 _Entry.Title ; Basic Requirements for a Metal-Binding Site in a Protein: The Influence of Loop Shortening on the Cupredoxin Azurin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-29 _Entry.Accession_date 2010-09-29 _Entry.Last_release_date 2010-11-10 _Entry.Original_release_date 2010-11-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Chan Li . . . 17221 2 Sachiko Yanagisawa . . . 17221 3 Berta Martins . M. . 17221 4 Albrecht Messerschmidt . . . 17221 5 Mark Banfield . J. . 17221 6 Christopher Dennison . . . 17221 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID chemical_rates 1 17221 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'kinetic rates' 2 17221 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 . . 2010-11-10 2010-09-29 original author . 17221 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17221 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16651527 _Citation.Full_citation . _Citation.Title 'Basic Requirements for a metal-binding site in a protein: The influence of loop shortening on the cupredoxin azurin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 103 _Citation.Journal_issue 19 _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 7258 _Citation.Page_last 7263 _Citation.Year 2006 _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 Chan Li . . . 17221 1 2 Sachiko Yanagisawa . . . 17221 1 3 Berta Martins . M. . 17221 1 4 Albrecht Messerschmidt . . . 17221 1 5 Mark Banfield . J. . 17221 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17221 _Assembly.ID 1 _Assembly.Name 'AZAMIF electron self exchange' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _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 . _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 AZAMIF 1 $AZAMIF A . yes native no no . . . 17221 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AZAMIF _Entity.Sf_category entity _Entity.Sf_framecode AZAMIF _Entity.Entry_ID 17221 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AZAMIF _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 ; AECSVDIQGNDQMQFNTNAI TVDKSCKQFTVNLSHPGNLP KNVMGHNWVLSTAADMQGVV TDGMASGLDKDYLKPDDSRV IAHTKLIGSGEKDSVTFDVS KLKEGEQYMFFCTPHPMKGT LTLK ; _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 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 PDB 2FT6 . 'Structure Of Cu(Ii)azurin With The Metal-Binding Loop Sequence "ctfpghsalm" Replaced With "ctphpm"' . . . . . 100.00 124 100.00 100.00 3.15e-86 . . . . 17221 1 2 no PDB 2FT7 . 'Structure Of Cu(I)azurin At Ph 6, With The Metal-Binding Loop Sequence "ctfpghsalm" Replaced With "ctphpm"' . . . . . 100.00 124 100.00 100.00 3.15e-86 . . . . 17221 1 3 no PDB 2FT8 . 'Structure Of Cu(I)azurin, Ph8, With The Metal-Binding Loop Sequence "ctfpghsalm" Replaced With "ctphpm"' . . . . . 100.00 124 100.00 100.00 3.15e-86 . . . . 17221 1 4 no PDB 2FTA . 'Structure Of Cu(ii)azurin With The Metal-binding Loop Sequence "ctfpghsalm" Replaced With "ctphpfm"' . . . . . 100.81 125 99.20 99.20 2.20e-84 . . . . 17221 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 . ALA . 17221 1 2 . GLU . 17221 1 3 . CYS . 17221 1 4 . SER . 17221 1 5 . VAL . 17221 1 6 . ASP . 17221 1 7 . ILE . 17221 1 8 . GLN . 17221 1 9 . GLY . 17221 1 10 . ASN . 17221 1 11 . ASP . 17221 1 12 . GLN . 17221 1 13 . MET . 17221 1 14 . GLN . 17221 1 15 . PHE . 17221 1 16 . ASN . 17221 1 17 . THR . 17221 1 18 . ASN . 17221 1 19 . ALA . 17221 1 20 . ILE . 17221 1 21 . THR . 17221 1 22 . VAL . 17221 1 23 . ASP . 17221 1 24 . LYS . 17221 1 25 . SER . 17221 1 26 . CYS . 17221 1 27 . LYS . 17221 1 28 . GLN . 17221 1 29 . PHE . 17221 1 30 . THR . 17221 1 31 . VAL . 17221 1 32 . ASN . 17221 1 33 . LEU . 17221 1 34 . SER . 17221 1 35 . HIS . 17221 1 36 . PRO . 17221 1 37 . GLY . 17221 1 38 . ASN . 17221 1 39 . LEU . 17221 1 40 . PRO . 17221 1 41 . LYS . 17221 1 42 . ASN . 17221 1 43 . VAL . 17221 1 44 . MET . 17221 1 45 . GLY . 17221 1 46 . HIS . 17221 1 47 . ASN . 17221 1 48 . TRP . 17221 1 49 . VAL . 17221 1 50 . LEU . 17221 1 51 . SER . 17221 1 52 . THR . 17221 1 53 . ALA . 17221 1 54 . ALA . 17221 1 55 . ASP . 17221 1 56 . MET . 17221 1 57 . GLN . 17221 1 58 . GLY . 17221 1 59 . VAL . 17221 1 60 . VAL . 17221 1 61 . THR . 17221 1 62 . ASP . 17221 1 63 . GLY . 17221 1 64 . MET . 17221 1 65 . ALA . 17221 1 66 . SER . 17221 1 67 . GLY . 17221 1 68 . LEU . 17221 1 69 . ASP . 17221 1 70 . LYS . 17221 1 71 . ASP . 17221 1 72 . TYR . 17221 1 73 . LEU . 17221 1 74 . LYS . 17221 1 75 . PRO . 17221 1 76 . ASP . 17221 1 77 . ASP . 17221 1 78 . SER . 17221 1 79 . ARG . 17221 1 80 . VAL . 17221 1 81 . ILE . 17221 1 82 . ALA . 17221 1 83 . HIS . 17221 1 84 . THR . 17221 1 85 . LYS . 17221 1 86 . LEU . 17221 1 87 . ILE . 17221 1 88 . GLY . 17221 1 89 . SER . 17221 1 90 . GLY . 17221 1 91 . GLU . 17221 1 92 . LYS . 17221 1 93 . ASP . 17221 1 94 . SER . 17221 1 95 . VAL . 17221 1 96 . THR . 17221 1 97 . PHE . 17221 1 98 . ASP . 17221 1 99 . VAL . 17221 1 100 . SER . 17221 1 101 . LYS . 17221 1 102 . LEU . 17221 1 103 . LYS . 17221 1 104 . GLU . 17221 1 105 . GLY . 17221 1 106 . GLU . 17221 1 107 . GLN . 17221 1 108 . TYR . 17221 1 109 . MET . 17221 1 110 . PHE . 17221 1 111 . PHE . 17221 1 112 . CYS . 17221 1 113 . THR . 17221 1 114 . PRO . 17221 1 115 . HIS . 17221 1 116 . PRO . 17221 1 117 . MET . 17221 1 118 . LYS . 17221 1 119 . GLY . 17221 1 120 . THR . 17221 1 121 . LEU . 17221 1 122 . THR . 17221 1 123 . LEU . 17221 1 124 . LYS . 17221 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 . ALA 1 1 17221 1 . GLU 2 2 17221 1 . CYS 3 3 17221 1 . SER 4 4 17221 1 . VAL 5 5 17221 1 . ASP 6 6 17221 1 . ILE 7 7 17221 1 . GLN 8 8 17221 1 . GLY 9 9 17221 1 . ASN 10 10 17221 1 . ASP 11 11 17221 1 . GLN 12 12 17221 1 . MET 13 13 17221 1 . GLN 14 14 17221 1 . PHE 15 15 17221 1 . ASN 16 16 17221 1 . THR 17 17 17221 1 . ASN 18 18 17221 1 . ALA 19 19 17221 1 . ILE 20 20 17221 1 . THR 21 21 17221 1 . VAL 22 22 17221 1 . ASP 23 23 17221 1 . LYS 24 24 17221 1 . SER 25 25 17221 1 . CYS 26 26 17221 1 . LYS 27 27 17221 1 . GLN 28 28 17221 1 . PHE 29 29 17221 1 . THR 30 30 17221 1 . VAL 31 31 17221 1 . ASN 32 32 17221 1 . LEU 33 33 17221 1 . SER 34 34 17221 1 . HIS 35 35 17221 1 . PRO 36 36 17221 1 . GLY 37 37 17221 1 . ASN 38 38 17221 1 . LEU 39 39 17221 1 . PRO 40 40 17221 1 . LYS 41 41 17221 1 . ASN 42 42 17221 1 . VAL 43 43 17221 1 . MET 44 44 17221 1 . GLY 45 45 17221 1 . HIS 46 46 17221 1 . ASN 47 47 17221 1 . TRP 48 48 17221 1 . VAL 49 49 17221 1 . LEU 50 50 17221 1 . SER 51 51 17221 1 . THR 52 52 17221 1 . ALA 53 53 17221 1 . ALA 54 54 17221 1 . ASP 55 55 17221 1 . MET 56 56 17221 1 . GLN 57 57 17221 1 . GLY 58 58 17221 1 . VAL 59 59 17221 1 . VAL 60 60 17221 1 . THR 61 61 17221 1 . ASP 62 62 17221 1 . GLY 63 63 17221 1 . MET 64 64 17221 1 . ALA 65 65 17221 1 . SER 66 66 17221 1 . GLY 67 67 17221 1 . LEU 68 68 17221 1 . ASP 69 69 17221 1 . LYS 70 70 17221 1 . ASP 71 71 17221 1 . TYR 72 72 17221 1 . LEU 73 73 17221 1 . LYS 74 74 17221 1 . PRO 75 75 17221 1 . ASP 76 76 17221 1 . ASP 77 77 17221 1 . SER 78 78 17221 1 . ARG 79 79 17221 1 . VAL 80 80 17221 1 . ILE 81 81 17221 1 . ALA 82 82 17221 1 . HIS 83 83 17221 1 . THR 84 84 17221 1 . LYS 85 85 17221 1 . LEU 86 86 17221 1 . ILE 87 87 17221 1 . GLY 88 88 17221 1 . SER 89 89 17221 1 . GLY 90 90 17221 1 . GLU 91 91 17221 1 . LYS 92 92 17221 1 . ASP 93 93 17221 1 . SER 94 94 17221 1 . VAL 95 95 17221 1 . THR 96 96 17221 1 . PHE 97 97 17221 1 . ASP 98 98 17221 1 . VAL 99 99 17221 1 . SER 100 100 17221 1 . LYS 101 101 17221 1 . LEU 102 102 17221 1 . LYS 103 103 17221 1 . GLU 104 104 17221 1 . GLY 105 105 17221 1 . GLU 106 106 17221 1 . GLN 107 107 17221 1 . TYR 108 108 17221 1 . MET 109 109 17221 1 . PHE 110 110 17221 1 . PHE 111 111 17221 1 . CYS 112 112 17221 1 . THR 113 113 17221 1 . PRO 114 114 17221 1 . HIS 115 115 17221 1 . PRO 116 116 17221 1 . MET 117 117 17221 1 . LYS 118 118 17221 1 . GLY 119 119 17221 1 . THR 120 120 17221 1 . LEU 121 121 17221 1 . THR 122 122 17221 1 . LEU 123 123 17221 1 . LYS 124 124 17221 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 17221 _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 $AZAMIF . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . . . . . . 17221 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 17221 _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 $AZAMIF . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli JM101 . . . . . . . . . . . . . . . ns . . . . . . 17221 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17221 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.9% 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 phosphate 'natural abundance' . . . . . . . 10 100 mM . . . . 17221 1 2 AZAMIF 'natural abundance' . . 1 $AZAMIF . . 1:1 . . ratio . . . . 17221 1 3 D2O 'natural abundance' . . . . . . 99.9 . . % . . . . 17221 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 17221 _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 pH 8.0 . pH 17221 1 pressure ambient . atm 17221 1 temperature 313 . K 17221 1 stop_ save_ ############################ # Computer software used # ############################ save_PYMOL _Software.Sf_category software _Software.Sf_framecode PYMOL _Software.Entry_ID 17221 _Software.ID 1 _Software.Name PyMol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'D eLano Scientific, San Carlos, CA' . . 17221 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID visualization 17221 1 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 17221 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer JEOL _NMR_spectrometer.Model lambda _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 17221 _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 JEOL lambda . 500 . . . 17221 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 17221 _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 '1H NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17221 1 stop_ save_ save_Chemical_rate_list _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list _Chemical_rate_list.Entry_ID 17221 _Chemical_rate_list.ID 1 _Chemical_rate_list.Sample_condition_list_ID 1 _Chemical_rate_list.Sample_condition_list_label $sample_conditions_1 _Chemical_rate_list.Details . _Chemical_rate_list.Text_data_format . _Chemical_rate_list.Text_data . loop_ _Chemical_rate_experiment.Experiment_ID _Chemical_rate_experiment.Experiment_name _Chemical_rate_experiment.Sample_ID _Chemical_rate_experiment.Sample_label _Chemical_rate_experiment.Sample_state _Chemical_rate_experiment.Entry_ID _Chemical_rate_experiment.Chemical_rate_list_ID 1 '1H NMR' 1 $sample_1 isotropic 17221 1 stop_ loop_ _Chemical_rate_software.Software_ID _Chemical_rate_software.Software_label _Chemical_rate_software.Method_ID _Chemical_rate_software.Method_label _Chemical_rate_software.Entry_ID _Chemical_rate_software.Chemical_rate_list_ID 1 $PYMOL . . 17221 1 stop_ loop_ _Chemical_rate.ID _Chemical_rate.Assembly_ID _Chemical_rate.Assembly_atom_ID _Chemical_rate.Entity_assembly_ID _Chemical_rate.Entity_ID _Chemical_rate.Comp_index_ID _Chemical_rate.Seq_ID _Chemical_rate.Comp_ID _Chemical_rate.Atom_ID _Chemical_rate.Atom_type _Chemical_rate.Atom_isotope_number _Chemical_rate.Val_type _Chemical_rate.Val _Chemical_rate.Val_min _Chemical_rate.Val_max _Chemical_rate.Val_err _Chemical_rate.Val_units _Chemical_rate.Resonance_ID _Chemical_rate.Auth_entity_assembly_ID _Chemical_rate.Auth_seq_ID _Chemical_rate.Auth_comp_ID _Chemical_rate.Auth_atom_ID _Chemical_rate.Entry_ID _Chemical_rate.Chemical_rate_list_ID 1 1 . 1 1 . . . . . . kese . 14000 18000 . M-1s-1 . . . . . 17221 1 2 1 . 1 1 . . . . . . keseave 14000 . . . M-1s-1 . . . . . 17221 1 stop_ save_