data_34867 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34867 _Entry.Title ; Formation of left-handed helices by C2'-fluorinated nucleic acids under physiological salt conditions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-09-29 _Entry.Accession_date 2023-09-29 _Entry.Last_release_date 2023-12-15 _Entry.Original_release_date 2023-12-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 R. El-Khoury R. . . . 34867 2 C. Cabrero C. . . . 34867 3 S. Movilla S. . . . 34867 4 D. Friedland D. . . . 34867 5 J. Thorpe J. D. . . 34867 6 M. Roman M. . . . 34867 7 M. Orozco M. . . . 34867 8 C. Gonzalez C. . . . 34867 9 M. Damha M. . . . 34867 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 2'F-ANA . 34867 2'F-RNA . 34867 DNA . 34867 Z-DNA . 34867 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34867 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '19F chemical shifts' 6 34867 '1H chemical shifts' 60 34867 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 . . 2024-06-20 . original BMRB . 34867 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8QOR 'BMRB Entry Tracking System' 34867 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34867 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38874502 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Formation of left-handed helices by C2'-fluorinated nucleic acids under physiological salt conditions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year 2024 _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 Roberto El-Khoury R. . . . 34867 1 2 Cristina Cabrero C. . . . 34867 1 3 Santiago Movilla S. . . . 34867 1 4 Harneesh Kaur H. . . . 34867 1 5 David Friedland D. . . . 34867 1 6 Arnau Dominguez A. . . . 34867 1 7 James Thorpe J. D. . . 34867 1 8 Morgane Roman M. . . . 34867 1 9 Modesto Orozco M. . . . 34867 1 10 Carlos Gonzalez C. . . . 34867 1 11 Masad Damha M. J. . . 34867 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34867 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*(CFL)P*(FRG)P*(CFL)P*(FRG)P*(CFL)P*(FRG))-3')" _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 unit_1 1 $entity_1 A A yes . . . . . . 34867 1 2 unit_2 1 $entity_1 B B yes . . . . . . 34867 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34867 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1918.151 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . CFL . 34867 1 2 . GF2 . 34867 1 3 . CFL . 34867 1 4 . GF2 . 34867 1 5 . CFL . 34867 1 6 . GF2 . 34867 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 . CFL 1 1 34867 1 . GF2 2 2 34867 1 . CFL 3 3 34867 1 . GF2 4 4 34867 1 . CFL 5 5 34867 1 . GF2 6 6 34867 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 34867 _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 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34867 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 34867 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34867 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CFL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CFL _Chem_comp.Entry_ID 34867 _Chem_comp.ID CFL _Chem_comp.Provenance PDB _Chem_comp.Name 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code CFL _Chem_comp.PDB_code CFL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code CFL _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DC _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2'-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H13 F N3 O7 P' _Chem_comp.Formula_weight 325.188 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)F SMILES 'OpenEye OEToolkits' 1.5.0 34867 CFL C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34867 CFL ; InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1 ; InChI InChI 1.03 34867 CFL KTAATIGPZHTGOP-PXBUCIJWSA-N InChIKey InChI 1.03 34867 CFL NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F SMILES_CANONICAL CACTVS 3.341 34867 CFL NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F SMILES CACTVS 3.341 34867 CFL O=C1N=C(N)C=CN1C2OC(C(O)C2F)COP(=O)(O)O SMILES ACDLabs 10.04 34867 CFL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 34867 CFL '[(2R,3R,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34867 CFL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O3P O3P O3P O3P . O . . N 0 . . . 1 N Y . . . . 3.753 . 9.812 . -1.585 . -5.158 -0.141 0.225 1 . 34867 CFL P P P P . P . . N 0 . . . 1 N N . . . . 4.389 . 9.581 . -3.052 . -4.058 1.015 0.011 2 . 34867 CFL O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 5.104 . 10.816 . -3.438 . -4.697 2.209 -0.859 3 . 34867 CFL O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 3.326 . 9.043 . -3.925 . -3.631 1.538 1.328 4 . 34867 CFL O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 5.481 . 8.413 . -2.805 . -2.785 0.407 -0.764 5 . 34867 CFL C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 6.836 . 8.711 . -2.399 . -2.195 -0.561 0.106 6 . 34867 CFL C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 7.646 . 7.427 . -2.191 . -0.972 -1.180 -0.574 7 . 34867 CFL O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 6.880 . 6.475 . -1.451 . 0.067 -0.190 -0.739 8 . 34867 CFL C3' C3' C3' C3* . C . . R 0 . . . 1 N N . . . . 8.010 . 6.773 . -3.522 . -0.344 -2.265 0.329 9 . 34867 CFL O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 9.395 . 6.976 . -3.841 . -0.779 -3.565 -0.074 10 . 34867 CFL C2' C2' C2' C2* . C . . S 0 . . . 1 N N . . . . 7.701 . 5.314 . -3.355 . 1.178 -2.108 0.102 11 . 34867 CFL C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 7.237 . 5.168 . -1.908 . 1.287 -0.944 -0.908 12 . 34867 CFL N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 6.063 . 4.271 . -1.799 . 2.450 -0.108 -0.600 13 . 34867 CFL C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 6.253 . 2.994 . -1.285 . 2.503 0.560 0.567 14 . 34867 CFL O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 7.370 . 2.623 . -0.932 . 1.579 0.462 1.358 15 . 34867 CFL N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 5.169 . 2.176 . -1.183 . 3.548 1.327 0.873 16 . 34867 CFL C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 3.956 . 2.588 . -1.569 . 4.566 1.452 0.032 17 . 34867 CFL N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . 2.921 . 1.769 . -1.447 . 5.640 2.248 0.358 18 . 34867 CFL C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 3.756 . 3.892 . -2.099 . 4.538 0.770 -1.202 19 . 34867 CFL C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 4.819 . 4.699 . -2.196 . 3.472 -0.011 -1.496 20 . 34867 CFL F F F F . F . . N 0 . . . 1 N N . . . . 6.721 . 4.932 . -4.226 . 1.821 -1.780 1.300 21 . 34867 CFL HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 N N . . . . 4.450 . 9.857 . -0.941 . -5.409 -0.454 -0.655 22 . 34867 CFL HO1P HO1P HO1P HO1P . H . . N 0 . . . 0 N N . . . . 5.257 . 11.348 . -2.666 . -5.454 2.544 -0.361 23 . 34867 CFL H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 7.318 . 9.314 . -3.182 . -2.922 -1.342 0.327 24 . 34867 CFL H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 6.803 . 9.262 . -1.447 . -1.889 -0.077 1.034 25 . 34867 CFL H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 8.560 . 7.711 . -1.650 . -1.250 -1.604 -1.539 26 . 34867 CFL H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 7.441 . 7.213 . -4.354 . -0.596 -2.086 1.374 27 . 34867 CFL HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 N N . . . . 9.500 . 7.021 . -4.784 . -0.357 -4.198 0.522 28 . 34867 CFL H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 8.572 . 4.677 . -3.567 . 1.598 -3.022 -0.318 29 . 34867 CFL H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 8.043 . 4.727 . -1.303 . 1.357 -1.329 -1.925 30 . 34867 CFL HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 N N . . . . 3.230 . 0.899 . -1.062 . 5.654 2.719 1.206 31 . 34867 CFL HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 N N . . . . 1.979 . 1.987 . -1.701 . 6.384 2.334 -0.257 32 . 34867 CFL H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 2.777 . 4.221 . -2.414 . 5.359 0.861 -1.897 33 . 34867 CFL H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 4.698 . 5.697 . -2.590 . 3.429 -0.547 -2.432 34 . 34867 CFL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O3P P N N 1 . 34867 CFL 2 . SING O3P HO3P N N 2 . 34867 CFL 3 . SING P O1P N N 3 . 34867 CFL 4 . DOUB P O2P N N 4 . 34867 CFL 5 . SING P O5' N N 5 . 34867 CFL 6 . SING O1P HO1P N N 6 . 34867 CFL 7 . SING O5' C5' N N 7 . 34867 CFL 8 . SING C5' C4' N N 8 . 34867 CFL 9 . SING C5' H5'1 N N 9 . 34867 CFL 10 . SING C5' H5'2 N N 10 . 34867 CFL 11 . SING C4' O4' N N 11 . 34867 CFL 12 . SING C4' C3' N N 12 . 34867 CFL 13 . SING C4' H4' N N 13 . 34867 CFL 14 . SING O4' C1' N N 14 . 34867 CFL 15 . SING C3' O3' N N 15 . 34867 CFL 16 . SING C3' C2' N N 16 . 34867 CFL 17 . SING C3' H3' N N 17 . 34867 CFL 18 . SING O3' HO3' N N 18 . 34867 CFL 19 . SING C2' C1' N N 19 . 34867 CFL 20 . SING C2' F N N 20 . 34867 CFL 21 . SING C2' H2' N N 21 . 34867 CFL 22 . SING C1' N1 N N 22 . 34867 CFL 23 . SING C1' H1' N N 23 . 34867 CFL 24 . SING N1 C2 N N 24 . 34867 CFL 25 . SING N1 C6 N N 25 . 34867 CFL 26 . DOUB C2 O2 N N 26 . 34867 CFL 27 . SING C2 N3 N N 27 . 34867 CFL 28 . DOUB N3 C4 N N 28 . 34867 CFL 29 . SING C4 N4 N N 29 . 34867 CFL 30 . SING C4 C5 N N 30 . 34867 CFL 31 . SING N4 HN41 N N 31 . 34867 CFL 32 . SING N4 HN42 N N 32 . 34867 CFL 33 . DOUB C5 C6 N N 33 . 34867 CFL 34 . SING C5 H5 N N 34 . 34867 CFL 35 . SING C6 H6 N N 35 . 34867 CFL stop_ save_ save_chem_comp_GF2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GF2 _Chem_comp.Entry_ID 34867 _Chem_comp.ID GF2 _Chem_comp.Provenance PDB _Chem_comp.Name "2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code GF2 _Chem_comp.PDB_code GF2 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GF2 _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 24 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DG _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H13 F N5 O7 P' _Chem_comp.Formula_weight 365.212 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2KWG _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1 ; InChI InChI 1.03 34867 GF2 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F SMILES_CANONICAL CACTVS 3.370 34867 GF2 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.370 34867 GF2 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O SMILES ACDLabs 12.01 34867 GF2 ZTDPJNQLNRZPCT-DXTOWSMRSA-N InChIKey InChI 1.03 34867 GF2 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 34867 GF2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34867 GF2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 34867 GF2 '[(2R,3R,4R,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34867 GF2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID F F F F . F . . N 0 . . . 1 N N . . . . 7.796 . 6.027 . 31.627 . -1.141 -2.891 -0.423 1 . 34867 GF2 P P P P . P . . N 0 . . . 1 N N . . . . 1.839 . 9.212 . 31.145 . 5.130 0.916 0.312 2 . 34867 GF2 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 4.432 . 0.666 . 32.495 . -5.558 0.676 0.446 3 . 34867 GF2 C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 5.640 . 1.262 . 32.636 . -4.923 -0.404 0.982 4 . 34867 GF2 N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 6.684 . 0.481 . 32.716 . -5.652 -1.317 1.702 5 . 34867 GF2 N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 5.844 . 2.577 . 32.662 . -3.632 -0.597 0.828 6 . 34867 GF2 C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 4.686 . 3.295 . 32.544 . -2.881 0.266 0.134 7 . 34867 GF2 C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 3.409 . 2.793 . 32.413 . -3.476 1.395 -0.441 8 . 34867 GF2 C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 3.243 . 1.360 . 32.390 . -4.867 1.588 -0.272 9 . 34867 GF2 O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 2.212 . 0.695 . 32.284 . -5.427 2.557 -0.756 10 . 34867 GF2 N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 2.485 . 3.843 . 32.312 . -2.497 2.086 -1.076 11 . 34867 GF2 C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 3.229 . 4.917 . 32.370 . -1.365 1.463 -0.928 12 . 34867 GF2 N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 4.572 . 4.667 . 32.522 . -1.553 0.332 -0.187 13 . 34867 GF2 C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 5.701 . 5.624 . 32.642 . -0.520 -0.635 0.194 14 . 34867 GF2 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 N N . . . . 2.201 . 10.350 . 30.259 . 6.264 -0.217 0.162 15 . 34867 GF2 C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 6.477 . 5.706 . 31.328 . -0.429 -1.766 -0.854 16 . 34867 GF2 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 N N . . . . 0.707 . 8.338 . 30.744 . 5.092 1.742 -0.915 17 . 34867 GF2 C3' C3' C3' C3' . C . . R 0 . . . 1 N N . . . . 5.744 . 6.833 . 30.589 . 1.081 -2.080 -0.937 18 . 34867 GF2 O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 6.512 . 7.413 . 29.545 . 1.334 -3.433 -0.551 19 . 34867 GF2 C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 5.516 . 7.774 . 31.781 . 1.724 -1.102 0.071 20 . 34867 GF2 O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 5.222 . 6.940 . 32.903 . 0.783 -0.012 0.179 21 . 34867 GF2 C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 4.428 . 8.835 . 31.553 . 3.066 -0.595 -0.461 22 . 34867 GF2 O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 3.141 . 8.272 . 31.330 . 3.698 0.215 0.532 23 . 34867 GF2 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 N Y . . . . 1.184 . 10.044 . 32.501 . 5.470 1.851 1.578 24 . 34867 GF2 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 4.399 . -0.333 . 32.465 . -6.513 0.789 0.578 25 . 34867 GF2 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 7.599 . 0.876 . 32.794 . -6.605 -1.188 1.824 26 . 34867 GF2 HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 N N . . . . 6.568 . -0.512 . 32.699 . -5.213 -2.091 2.089 27 . 34867 GF2 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 2.823 . 5.915 . 32.304 . -0.419 1.791 -1.332 28 . 34867 GF2 H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 6.339 . 5.263 . 33.462 . -0.733 -1.046 1.181 29 . 34867 GF2 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . 1.620 . 10.364 . 29.507 . 6.345 -0.797 0.932 30 . 34867 GF2 H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 6.514 . 4.784 . 30.729 . -0.804 -1.424 -1.818 31 . 34867 GF2 H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 4.836 . 6.534 . 30.044 . 1.456 -1.893 -1.943 32 . 34867 GF2 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N N . . . . 6.009 . 8.101 . 29.126 . 0.903 -4.090 -1.115 33 . 34867 GF2 H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 6.423 . 8.374 . 31.946 . 1.857 -1.586 1.038 34 . 34867 GF2 H5' H5' H5' H5' . H . . N 0 . . . 1 N N . . . . 4.376 . 9.474 . 32.447 . 3.707 -1.444 -0.698 35 . 34867 GF2 H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 N N . . . . 4.704 . 9.428 . 30.669 . 2.900 -0.003 -1.361 36 . 34867 GF2 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N Y . . . . 0.293 . 9.750 . 32.653 . 6.321 2.306 1.513 37 . 34867 GF2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P O5' N N 1 . 34867 GF2 2 . SING N1 C2 N N 2 . 34867 GF2 3 . DOUB C2 N3 N N 3 . 34867 GF2 4 . SING C2 N2 N N 4 . 34867 GF2 5 . SING C4 N3 N N 5 . 34867 GF2 6 . DOUB C5 C4 Y N 6 . 34867 GF2 7 . SING C6 N1 N N 7 . 34867 GF2 8 . SING C6 C5 N N 8 . 34867 GF2 9 . DOUB O6 C6 N N 9 . 34867 GF2 10 . SING N7 C5 Y N 10 . 34867 GF2 11 . DOUB N7 C8 Y N 11 . 34867 GF2 12 . SING C8 N9 Y N 12 . 34867 GF2 13 . SING N9 C4 Y N 13 . 34867 GF2 14 . SING N9 C1' N N 14 . 34867 GF2 15 . SING C1' O4' N N 15 . 34867 GF2 16 . SING OP2 P N N 16 . 34867 GF2 17 . SING C2' F N N 17 . 34867 GF2 18 . SING C2' C1' N N 18 . 34867 GF2 19 . DOUB OP1 P N N 19 . 34867 GF2 20 . SING C3' C2' N N 20 . 34867 GF2 21 . SING C3' C4' N N 21 . 34867 GF2 22 . SING O3' C3' N N 22 . 34867 GF2 23 . SING C4' O4' N N 23 . 34867 GF2 24 . SING C5' C4' N N 24 . 34867 GF2 25 . SING O5' C5' N N 25 . 34867 GF2 26 . SING P OP3 N N 26 . 34867 GF2 27 . SING N1 HN1 N N 27 . 34867 GF2 28 . SING N2 HN2 N N 28 . 34867 GF2 29 . SING N2 HN2A N N 29 . 34867 GF2 30 . SING C8 H8 N N 30 . 34867 GF2 31 . SING C1' H1' N N 31 . 34867 GF2 32 . SING OP2 HOP2 N N 32 . 34867 GF2 33 . SING C2' H2' N N 33 . 34867 GF2 34 . SING C3' H3' N N 34 . 34867 GF2 35 . SING O3' HO3' N N 35 . 34867 GF2 36 . SING C4' H4' N N 36 . 34867 GF2 37 . SING C5' H5' N N 37 . 34867 GF2 38 . SING C5' H5'A N N 38 . 34867 GF2 39 . SING OP3 HOP3 N N 39 . 34867 GF2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34867 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "0.5 M DNA (5'-D(*(CFL)P*(FRG)P*(CFL)P*(FRG)P*(CFL)P*(FRG))-3'), 90% H2O/10% D2O" _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 "DNA (5'-D(*(CFL)P*(FRG)P*(CFL)P*(FRG)P*(CFL)P*(FRG))-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . M . . . . 34867 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 34867 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 34867 1 pH 7 . pH 34867 1 pressure 1 . atm 34867 1 temperature 278 . K 34867 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34867 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34867 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34867 1 processing . 34867 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34867 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard & Kneller' . . 34867 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34867 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34867 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34867 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34867 3 'structure calculation' . 34867 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34867 _Software.ID 4 _Software.Type . _Software.Name MOLMOL _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 34867 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34867 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34867 _Software.ID 5 _Software.Type . _Software.Name 3DNA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lu & Olson' . . 34867 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34867 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34867 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 34867 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 600 . . . 34867 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 34867 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34867 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34867 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34867 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34867 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 F 19 DSS fluorine . . . . ppm 0.000 internal direct 1.0 . . . . . 34867 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34867 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34867 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34867 1 2 '2D 1H-1H TOCSY' . . . 34867 1 3 '2D 1H-1H COSY' . . . 34867 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 CFL H1' H 1 5.767 0.002 . . . . . . A 1 CFL H1' . 34867 1 2 . 1 . 1 1 1 CFL H2' H 1 5.048 0.001 . . . . . . A 1 CFL H2' . 34867 1 3 . 1 . 1 1 1 CFL H3' H 1 4.573 0.002 . . . . . . A 1 CFL H3' . 34867 1 4 . 1 . 1 1 1 CFL H4' H 1 3.807 0.002 . . . . . . A 1 CFL H4' . 34867 1 5 . 1 . 1 1 1 CFL H5 H 1 5.837 0.001 . . . . . . A 1 CFL H5 . 34867 1 6 . 1 . 1 1 1 CFL H5'1 H 1 2.837 0.004 . . . . . . A 1 CFL H5'1 . 34867 1 7 . 1 . 1 1 1 CFL H5'2 H 1 3.081 0.003 . . . . . . A 1 CFL H5'2 . 34867 1 8 . 1 . 1 1 1 CFL H6 H 1 7.439 0.002 . . . . . . A 1 CFL H6 . 34867 1 9 . 1 . 1 1 1 CFL F F 19 -126.324 0.002 . . . . . . A 1 CFL F . 34867 1 10 . 1 . 1 1 1 CFL HN41 H 1 7.090 0.004 . . . . . . A 1 CFL HN41 . 34867 1 11 . 1 . 1 1 1 CFL HN42 H 1 8.279 0.003 . . . . . . A 1 CFL HN42 . 34867 1 12 . 1 . 1 2 2 GF2 H1' H 1 6.185 0.001 . . . . . . A 2 GF2 H1' . 34867 1 13 . 1 . 1 2 2 GF2 H2' H 1 5.236 0.002 . . . . . . A 2 GF2 H2' . 34867 1 14 . 1 . 1 2 2 GF2 H3' H 1 4.879 0.002 . . . . . . A 2 GF2 H3' . 34867 1 15 . 1 . 1 2 2 GF2 H4' H 1 4.295 0.001 . . . . . . A 2 GF2 H4' . 34867 1 16 . 1 . 1 2 2 GF2 H5' H 1 4.121 0.005 . . . . . . A 2 GF2 H5' . 34867 1 17 . 1 . 1 2 2 GF2 H5'A H 1 4.182 0.003 . . . . . . A 2 GF2 H5'A . 34867 1 18 . 1 . 1 2 2 GF2 H8 H 1 7.834 0.002 . . . . . . A 2 GF2 H8 . 34867 1 19 . 1 . 1 2 2 GF2 F F 19 -116.057 0.003 . . . . . . A 2 GF2 F . 34867 1 20 . 1 . 1 2 2 GF2 HN1 H 1 13.284 0.002 . . . . . . A 2 GF2 HN1 . 34867 1 21 . 1 . 1 2 2 GF2 HN2 H 1 6.084 0.000 . . . . . . A 2 GF2 HN2 . 34867 1 22 . 1 . 1 2 2 GF2 HN2A H 1 8.429 0.001 . . . . . . A 2 GF2 HN2A . 34867 1 23 . 1 . 1 3 3 CFL H1' H 1 5.656 0.001 . . . . . . A 3 CFL H1' . 34867 1 24 . 1 . 1 3 3 CFL H2' H 1 5.188 0.001 . . . . . . A 3 CFL H2' . 34867 1 25 . 1 . 1 3 3 CFL H3' H 1 4.892 0.000 . . . . . . A 3 CFL H3' . 34867 1 26 . 1 . 1 3 3 CFL H4' H 1 3.960 0.002 . . . . . . A 3 CFL H4' . 34867 1 27 . 1 . 1 3 3 CFL H5 H 1 5.097 0.002 . . . . . . A 3 CFL H5 . 34867 1 28 . 1 . 1 3 3 CFL H5'1 H 1 2.575 0.002 . . . . . . A 3 CFL H5'1 . 34867 1 29 . 1 . 1 3 3 CFL H5'2 H 1 3.762 0.002 . . . . . . A 3 CFL H5'2 . 34867 1 30 . 1 . 1 3 3 CFL H6 H 1 7.465 0.004 . . . . . . A 3 CFL H6 . 34867 1 31 . 1 . 1 3 3 CFL F F 19 -125.175 0.002 . . . . . . A 3 CFL F . 34867 1 32 . 1 . 1 3 3 CFL HN41 H 1 6.566 0.002 . . . . . . A 3 CFL HN41 . 34867 1 33 . 1 . 1 3 3 CFL HN42 H 1 8.332 0.003 . . . . . . A 3 CFL HN42 . 34867 1 34 . 1 . 1 4 4 GF2 H1' H 1 6.261 0.003 . . . . . . A 4 GF2 H1' . 34867 1 35 . 1 . 1 4 4 GF2 H2' H 1 5.324 0.002 . . . . . . A 4 GF2 H2' . 34867 1 36 . 1 . 1 4 4 GF2 H3' H 1 4.854 0.002 . . . . . . A 4 GF2 H3' . 34867 1 37 . 1 . 1 4 4 GF2 H4' H 1 4.322 0.002 . . . . . . A 4 GF2 H4' . 34867 1 38 . 1 . 1 4 4 GF2 H5' H 1 4.151 0.004 . . . . . . A 4 GF2 H5' . 34867 1 39 . 1 . 1 4 4 GF2 H5'A H 1 4.230 0.004 . . . . . . A 4 GF2 H5'A . 34867 1 40 . 1 . 1 4 4 GF2 H8 H 1 7.928 0.002 . . . . . . A 4 GF2 H8 . 34867 1 41 . 1 . 1 4 4 GF2 F F 19 -116.133 0.007 . . . . . . A 4 GF2 F . 34867 1 42 . 1 . 1 4 4 GF2 HN1 H 1 13.261 0.003 . . . . . . A 4 GF2 HN1 . 34867 1 43 . 1 . 1 4 4 GF2 HN2 H 1 5.974 0.000 . . . . . . A 4 GF2 HN2 . 34867 1 44 . 1 . 1 4 4 GF2 HN2A H 1 8.537 0.000 . . . . . . A 4 GF2 HN2A . 34867 1 45 . 1 . 1 5 5 CFL H1' H 1 5.911 0.004 . . . . . . A 5 CFL H1' . 34867 1 46 . 1 . 1 5 5 CFL H2' H 1 5.233 0.003 . . . . . . A 5 CFL H2' . 34867 1 47 . 1 . 1 5 5 CFL H3' H 1 4.963 0.002 . . . . . . A 5 CFL H3' . 34867 1 48 . 1 . 1 5 5 CFL H4' H 1 4.058 0.002 . . . . . . A 5 CFL H4' . 34867 1 49 . 1 . 1 5 5 CFL H5 H 1 5.258 0.004 . . . . . . A 5 CFL H5 . 34867 1 50 . 1 . 1 5 5 CFL H5'1 H 1 2.799 0.001 . . . . . . A 5 CFL H5'1 . 34867 1 51 . 1 . 1 5 5 CFL H5'2 H 1 3.767 0.003 . . . . . . A 5 CFL H5'2 . 34867 1 52 . 1 . 1 5 5 CFL H6 H 1 7.700 0.002 . . . . . . A 5 CFL H6 . 34867 1 53 . 1 . 1 5 5 CFL F F 19 -124.154 0.003 . . . . . . A 5 CFL F . 34867 1 54 . 1 . 1 5 5 CFL HN41 H 1 6.690 0.002 . . . . . . A 5 CFL HN41 . 34867 1 55 . 1 . 1 5 5 CFL HN42 H 1 8.522 0.002 . . . . . . A 5 CFL HN42 . 34867 1 56 . 1 . 1 6 6 GF2 H1' H 1 6.190 0.001 . . . . . . A 6 GF2 H1' . 34867 1 57 . 1 . 1 6 6 GF2 H2' H 1 5.606 0.001 . . . . . . A 6 GF2 H2' . 34867 1 58 . 1 . 1 6 6 GF2 H3' H 1 5.141 0.004 . . . . . . A 6 GF2 H3' . 34867 1 59 . 1 . 1 6 6 GF2 H4' H 1 4.252 0.002 . . . . . . A 6 GF2 H4' . 34867 1 60 . 1 . 1 6 6 GF2 H5' H 1 2.817 0.000 . . . . . . A 6 GF2 H5' . 34867 1 61 . 1 . 1 6 6 GF2 H5'A H 1 3.805 0.000 . . . . . . A 6 GF2 H5'A . 34867 1 62 . 1 . 1 6 6 GF2 H8 H 1 7.918 0.004 . . . . . . A 6 GF2 H8 . 34867 1 63 . 1 . 1 6 6 GF2 F F 19 -121.784 0.005 . . . . . . A 6 GF2 F . 34867 1 64 . 1 . 1 6 6 GF2 HN1 H 1 13.389 0.001 . . . . . . A 6 GF2 HN1 . 34867 1 65 . 1 . 1 6 6 GF2 HN2 H 1 6.007 0.000 . . . . . . A 6 GF2 HN2 . 34867 1 66 . 1 . 1 6 6 GF2 HN2A H 1 8.553 0.000 . . . . . . A 6 GF2 HN2A . 34867 1 stop_ save_