data_17121 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17121 _Entry.Title ; Folding Kinetics of the SH3 Domain of PI3 Kinase by Real-time NMR Combined with Optical Spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-11 _Entry.Accession_date 2010-08-11 _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 J. Guijarro . I. . 17121 2 Craig Morton . J. . 17121 3 Kevin Plaxco . W. . 17121 4 Iain Campbell . D. . 17121 5 Christopher Dobson . M. . 17121 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID chemical_rates 2 17121 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'kinetic rates' 4 17121 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 2010-08-11 original author . 17121 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17121 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9551103 _Citation.Full_citation . _Citation.Title 'Folding Kinetics of the SH3 Domain of PI3 Kinase by Real-time NMR Combined with Optical Spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 276 _Citation.Journal_issue 3 _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 657 _Citation.Page_last 667 _Citation.Year 1998 _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 J. Guijarro . I. . 17121 1 2 Craig Morton . . . 17121 1 3 Kevin Plaxco . W. . 17121 1 4 Iain Campbell . D. . 17121 1 5 Christopher Dobson . M. . 17121 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17121 _Assembly.ID 1 _Assembly.Name 'PISH3 refolding' _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 PISH3 1 $PISH3 A . yes unfolded no no . . . 17121 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PISH3 _Entity.Sf_category entity _Entity.Sf_framecode PISH3 _Entity.Entry_ID 17121 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PISH3 _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 ; GSMSAEGYQYRALYDYKKER EEDIDLHLGDILTVNKGSLV ALGFSDGQEARPEEIGWLNG YNETTGERGDFPGTYVEYIG RKKISPWNSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Met 1, Ser 2, etc.' _Entity.Polymer_author_seq_details '84 residues from PI3-SH3 domain + 2 residue N terminal addition (GS) and 4 residue C terminal addition (WNSS)' _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 90 _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 BMRB 16448 . PI3-SH3 . . . . . 95.56 86 98.84 100.00 8.17e-54 . . . . 17121 1 2 no BMRB 19110 . PI3-SH3 . . . . . 95.56 86 98.84 100.00 8.17e-54 . . . . 17121 1 3 no PDB 1PHT . "Phosphatidylinositol 3-Kinase P85-Alpha Subunit Sh3 Domain, Residues 1-85" . . . . . 93.33 85 100.00 100.00 8.72e-53 . . . . 17121 1 4 no PDB 1PKS . "Structure Of The Pi3k Sh3 Domain And Analysis Of The Sh3 Family" . . . . . 87.78 79 100.00 100.00 6.76e-49 . . . . 17121 1 5 no PDB 1PKT . "Structure Of The Pi3k Sh3 Domain And Analysis Of The Sh3 Family" . . . . . 87.78 79 100.00 100.00 6.76e-49 . . . . 17121 1 6 no PDB 1PNJ . "Solution Structure And Ligand-Binding Site Of The Sh3 Domain Of The P85alpha Subunit Of Phosphatidylinositol 3- Kinase" . . . . . 95.56 86 98.84 100.00 8.17e-54 . . . . 17121 1 7 no PDB 2PNI . "Solution Structure And Ligand-Binding Site Of The Sh3 Domain Of The P85alpha Subunit Of Phosphatidylinositol 3- Kinase" . . . . . 95.56 86 98.84 100.00 8.17e-54 . . . . 17121 1 8 no PDB 3I5R . "Pi3k Sh3 Domain In Complex With A Peptide Ligand" . . . . . 92.22 83 100.00 100.00 7.60e-52 . . . . 17121 1 9 no PDB 3I5S . "Crystal Structure Of Pi3k Sh3" . . . . . 92.22 83 100.00 100.00 7.60e-52 . . . . 17121 1 10 no DBJ BAA18932 . "phosphatidylinositol 3-kinase p85 alpha subunit [Rattus norvegicus]" . . . . . 93.33 724 97.62 100.00 8.28e-49 . . . . 17121 1 11 no EMBL CAH92731 . "hypothetical protein [Pongo abelii]" . . . . . 93.33 724 100.00 100.00 1.07e-49 . . . . 17121 1 12 no GB AAA79511 . "phosphatidylinositol 3-kinase [Bos taurus]" . . . . . 93.33 724 98.81 100.00 3.73e-49 . . . . 17121 1 13 no GB AAC52847 . "phosphoinositide 3-kinase p85alpha [Mus musculus]" . . . . . 93.33 724 97.62 100.00 7.66e-49 . . . . 17121 1 14 no GB AAH26146 . "Phosphatidylinositol 3-kinase, regulatory subunit, polypeptide 1 (p85 alpha) [Mus musculus]" . . . . . 93.33 724 97.62 100.00 7.07e-49 . . . . 17121 1 15 no GB AAH94795 . "Phosphoinositide-3-kinase, regulatory subunit 1 (alpha) [Homo sapiens]" . . . . . 93.33 724 100.00 100.00 1.19e-49 . . . . 17121 1 16 no GB ABK42316 . "phosphoinositide 3-kinase p85 alpha regulatory subunit [synthetic construct]" . . . . . 93.33 724 97.62 100.00 7.07e-49 . . . . 17121 1 17 no PRF 2210313A . "phosphatidylinositol 3-kinase:SUBUNIT=55kD regulatory" . . . . . 93.33 724 97.62 100.00 8.20e-49 . . . . 17121 1 18 no REF NP_001070963 . "phosphatidylinositol 3-kinase regulatory subunit alpha isoform 2 [Mus musculus]" . . . . . 93.33 724 97.62 100.00 7.07e-49 . . . . 17121 1 19 no REF NP_001126593 . "phosphatidylinositol 3-kinase regulatory subunit alpha [Pongo abelii]" . . . . . 93.33 724 100.00 100.00 1.07e-49 . . . . 17121 1 20 no REF NP_001248126 . "phosphatidylinositol 3-kinase regulatory subunit alpha [Macaca mulatta]" . . . . . 93.33 724 100.00 100.00 1.20e-49 . . . . 17121 1 21 no REF NP_037137 . "phosphatidylinositol 3-kinase regulatory subunit alpha [Rattus norvegicus]" . . . . . 93.33 724 97.62 100.00 8.28e-49 . . . . 17121 1 22 no REF NP_777000 . "phosphatidylinositol 3-kinase regulatory subunit alpha [Bos taurus]" . . . . . 93.33 724 98.81 100.00 3.73e-49 . . . . 17121 1 23 no SP P23727 . "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" . . . . . 93.33 724 98.81 100.00 3.73e-49 . . . . 17121 1 24 no SP P26450 . "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" . . . . . 93.33 724 97.62 100.00 7.07e-49 . . . . 17121 1 25 no SP P27986 . "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" . . . . . 93.33 724 100.00 100.00 1.19e-49 . . . . 17121 1 26 no SP Q5R685 . "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" . . . . . 93.33 724 100.00 100.00 1.07e-49 . . . . 17121 1 27 no SP Q63787 . "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" . . . . . 93.33 724 97.62 100.00 8.28e-49 . . . . 17121 1 28 no TPG DAA17994 . "TPA: phosphatidylinositol 3-kinase regulatory subunit alpha [Bos taurus]" . . . . . 93.33 724 98.81 100.00 3.73e-49 . . . . 17121 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 . GLY . 17121 1 2 . SER . 17121 1 3 . MET . 17121 1 4 . SER . 17121 1 5 . ALA . 17121 1 6 . GLU . 17121 1 7 . GLY . 17121 1 8 . TYR . 17121 1 9 . GLN . 17121 1 10 . TYR . 17121 1 11 . ARG . 17121 1 12 . ALA . 17121 1 13 . LEU . 17121 1 14 . TYR . 17121 1 15 . ASP . 17121 1 16 . TYR . 17121 1 17 . LYS . 17121 1 18 . LYS . 17121 1 19 . GLU . 17121 1 20 . ARG . 17121 1 21 . GLU . 17121 1 22 . GLU . 17121 1 23 . ASP . 17121 1 24 . ILE . 17121 1 25 . ASP . 17121 1 26 . LEU . 17121 1 27 . HIS . 17121 1 28 . LEU . 17121 1 29 . GLY . 17121 1 30 . ASP . 17121 1 31 . ILE . 17121 1 32 . LEU . 17121 1 33 . THR . 17121 1 34 . VAL . 17121 1 35 . ASN . 17121 1 36 . LYS . 17121 1 37 . GLY . 17121 1 38 . SER . 17121 1 39 . LEU . 17121 1 40 . VAL . 17121 1 41 . ALA . 17121 1 42 . LEU . 17121 1 43 . GLY . 17121 1 44 . PHE . 17121 1 45 . SER . 17121 1 46 . ASP . 17121 1 47 . GLY . 17121 1 48 . GLN . 17121 1 49 . GLU . 17121 1 50 . ALA . 17121 1 51 . ARG . 17121 1 52 . PRO . 17121 1 53 . GLU . 17121 1 54 . GLU . 17121 1 55 . ILE . 17121 1 56 . GLY . 17121 1 57 . TRP . 17121 1 58 . LEU . 17121 1 59 . ASN . 17121 1 60 . GLY . 17121 1 61 . TYR . 17121 1 62 . ASN . 17121 1 63 . GLU . 17121 1 64 . THR . 17121 1 65 . THR . 17121 1 66 . GLY . 17121 1 67 . GLU . 17121 1 68 . ARG . 17121 1 69 . GLY . 17121 1 70 . ASP . 17121 1 71 . PHE . 17121 1 72 . PRO . 17121 1 73 . GLY . 17121 1 74 . THR . 17121 1 75 . TYR . 17121 1 76 . VAL . 17121 1 77 . GLU . 17121 1 78 . TYR . 17121 1 79 . ILE . 17121 1 80 . GLY . 17121 1 81 . ARG . 17121 1 82 . LYS . 17121 1 83 . LYS . 17121 1 84 . ILE . 17121 1 85 . SER . 17121 1 86 . PRO . 17121 1 87 . TRP . 17121 1 88 . ASN . 17121 1 89 . SER . 17121 1 90 . SER . 17121 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 . GLY 1 1 17121 1 . SER 2 2 17121 1 . MET 3 3 17121 1 . SER 4 4 17121 1 . ALA 5 5 17121 1 . GLU 6 6 17121 1 . GLY 7 7 17121 1 . TYR 8 8 17121 1 . GLN 9 9 17121 1 . TYR 10 10 17121 1 . ARG 11 11 17121 1 . ALA 12 12 17121 1 . LEU 13 13 17121 1 . TYR 14 14 17121 1 . ASP 15 15 17121 1 . TYR 16 16 17121 1 . LYS 17 17 17121 1 . LYS 18 18 17121 1 . GLU 19 19 17121 1 . ARG 20 20 17121 1 . GLU 21 21 17121 1 . GLU 22 22 17121 1 . ASP 23 23 17121 1 . ILE 24 24 17121 1 . ASP 25 25 17121 1 . LEU 26 26 17121 1 . HIS 27 27 17121 1 . LEU 28 28 17121 1 . GLY 29 29 17121 1 . ASP 30 30 17121 1 . ILE 31 31 17121 1 . LEU 32 32 17121 1 . THR 33 33 17121 1 . VAL 34 34 17121 1 . ASN 35 35 17121 1 . LYS 36 36 17121 1 . GLY 37 37 17121 1 . SER 38 38 17121 1 . LEU 39 39 17121 1 . VAL 40 40 17121 1 . ALA 41 41 17121 1 . LEU 42 42 17121 1 . GLY 43 43 17121 1 . PHE 44 44 17121 1 . SER 45 45 17121 1 . ASP 46 46 17121 1 . GLY 47 47 17121 1 . GLN 48 48 17121 1 . GLU 49 49 17121 1 . ALA 50 50 17121 1 . ARG 51 51 17121 1 . PRO 52 52 17121 1 . GLU 53 53 17121 1 . GLU 54 54 17121 1 . ILE 55 55 17121 1 . GLY 56 56 17121 1 . TRP 57 57 17121 1 . LEU 58 58 17121 1 . ASN 59 59 17121 1 . GLY 60 60 17121 1 . TYR 61 61 17121 1 . ASN 62 62 17121 1 . GLU 63 63 17121 1 . THR 64 64 17121 1 . THR 65 65 17121 1 . GLY 66 66 17121 1 . GLU 67 67 17121 1 . ARG 68 68 17121 1 . GLY 69 69 17121 1 . ASP 70 70 17121 1 . PHE 71 71 17121 1 . PRO 72 72 17121 1 . GLY 73 73 17121 1 . THR 74 74 17121 1 . TYR 75 75 17121 1 . VAL 76 76 17121 1 . GLU 77 77 17121 1 . TYR 78 78 17121 1 . ILE 79 79 17121 1 . GLY 80 80 17121 1 . ARG 81 81 17121 1 . LYS 82 82 17121 1 . LYS 83 83 17121 1 . ILE 84 84 17121 1 . SER 85 85 17121 1 . PRO 86 86 17121 1 . TRP 87 87 17121 1 . ASN 88 88 17121 1 . SER 89 89 17121 1 . SER 90 90 17121 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 17121 _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 $PISH3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17121 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 17121 _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 $PISH3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . na . . . . . . 17121 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17121 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 PISH3 [U-2H] . . 1 $PISH3 . . 10 . . mg/ml . . . . 17121 1 2 NaH2PO4 'natural abundance' . . . . . . 20 . . mM . . . . 17121 1 3 'guanidine hydrochloride' [U-2H] . . . . . . .727 . . M . . . . 17121 1 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17121 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 17121 _Sample_condition_list.ID 1 _Sample_condition_list.Details 6C 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 7.2 . pH 17121 1 pressure ambient . atm 17121 1 temperature 279 . K 17121 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17121 _Sample_condition_list.ID 2 _Sample_condition_list.Details 20C 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 7.2 . pH 17121 2 pressure ambient . atm 17121 2 temperature 293 . K 17121 2 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 17121 _Software.ID 1 _Software.Name FELIX _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 17121 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17121 1 stop_ save_ save_KaleidaGraph _Software.Sf_category software _Software.Sf_framecode KaleidaGraph _Software.Entry_ID 17121 _Software.ID 2 _Software.Name KaleidaGraph _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Synergy Software' . . 17121 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17121 2 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 17121 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Oxford Instruments magnet and GE-1280 computer' _NMR_spectrometer.Manufacturer 'Home Built' _NMR_spectrometer.Model na _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17121 _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 'Home Built' na . 600 'Oxford Instruments magnet and GE-1280 computer' . . 17121 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 17121 _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 . . . . . . . . . . . . . . . . 17121 1 2 '1H NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17121 1 stop_ save_ save_Chemical_rate_list_1 _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list_1 _Chemical_rate_list.Entry_ID 17121 _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 17121 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 $Felix . . 17121 1 2 $KaleidaGraph . . 17121 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 . . . . . . . kfast 0.0575 . . 0.0053 s-1 . . . . . 17121 1 2 1 . 1 . . . . . . . kslow 0.00446 . . 0.00104 s-1 . . . . . 17121 1 stop_ save_ save_Chemical_rate_list_2 _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list_2 _Chemical_rate_list.Entry_ID 17121 _Chemical_rate_list.ID 2 _Chemical_rate_list.Sample_condition_list_ID 2 _Chemical_rate_list.Sample_condition_list_label $sample_conditions_2 _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 17121 2 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 $Felix . . 17121 2 2 $KaleidaGraph . . 17121 2 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 . . . . . . . kfast 0.1006 . . 0.0278 s-1 . . . . . 17121 2 2 1 . 1 . . . . . . . kslow 0.0138 . . 0.0043 s-1 . . . . . 17121 2 stop_ save_