data_20121 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20121 _Entry.Title ; Tubulysin conformation bound to tubulin ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2010-02-03 _Entry.Accession_date 2010-02-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _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 Karel Kubicek . . . 20121 2 Steffen Grimm . K. . 20121 3 Julien Orts . . . 20121 4 Florenz Sasse . . . 20121 5 Teresa Carlomagno . . . 20121 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 20121 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Max Planck Institute for biophysical Chemistry' . 20121 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID tubulysin . 20121 'conformational analysis' . 20121 'NMR spectroscopy' . 20121 microtubules . 20121 'interligand NOEs' . 20121 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20121 conformer_family_coord_set 1 20121 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 56 20121 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 3 . . 2011-02-23 2010-02-03 update BMRB 'PDBj annotated the coordinate file' 20121 2 . . 2010-08-13 2010-02-03 update BMRB 'Complete entry citation' 20121 1 . . 2010-07-26 2010-02-03 original author 'original release' 20121 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 20121 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20496362 _Citation.Full_citation . _Citation.Title 'The tubulin-bound structure of the antimitotic drug tubulysin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 49 _Citation.Journal_issue 28 _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 4809 _Citation.Page_last 4812 _Citation.Year 2010 _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 Karel Kubicek . . . 20121 1 2 'S. Kaspar' Grimm . . . 20121 1 3 Julien Orts . . . 20121 1 4 Florenz Sasse . . . 20121 1 5 Teresa Carlomagno . . . 20121 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20121 _Assembly.ID 1 _Assembly.Name tubulysin _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 tubulysin 1 $tubulysin A . yes native no no . . . 20121 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_tubulysin _Entity.Sf_category entity _Entity.Sf_framecode tubulysin _Entity.Entry_ID 20121 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name tubulysin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XIXX _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 4 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 841 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Inhibiting tubulin polymerization' 20121 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 . T23 . 20121 1 2 . ILE . 20121 1 3 . TUV . 20121 1 4 . TUT . 20121 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 . T23 1 1 20121 1 . ILE 2 2 20121 1 . TUV 3 3 20121 1 . TUT 4 4 20121 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 20121 _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 $tubulysin . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20121 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 20121 _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 $tubulysin . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20121 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_T23 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_T23 _Chem_comp.Entry_ID 20121 _Chem_comp.ID T23 _Chem_comp.Provenance . _Chem_comp.Name 2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE-5'-PHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code T23 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code T23 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID T _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 'C12 H19 N2 O8 P' _Chem_comp.Formula_weight 350.262 _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 1DPL _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:20:55 2009 ; _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 O=C1NC(=O)N(C=C1C)C2OC(C(C2OC)C)COP(=O)(O)O SMILES ACDLabs 10.04 20121 T23 InChI=1/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1/f/h13,17-18H InChI InChI 1.02b 20121 T23 MCXXETKRWYMFCI-VGJOWVILDN InChIKey InChI 1.02b 20121 T23 CO[C@@H]1[C@H](C)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 20121 T23 CO[CH]1[CH](C)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O SMILES CACTVS 3.341 20121 T23 C[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=C(C(=O)NC2=O)C)COP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20121 T23 CC1C(OC(C1OC)N2C=C(C(=O)NC2=O)C)COP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 20121 T23 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 '3'-deoxy-3',5-dimethyl-2'-O-methyluridine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 20121 T23 '[(2S,3R,4R,5R)-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20121 T23 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 P . P . . P . . N 0 . . . . . . . . . . 10.575 . 4.871 . 4.832 . -1.034 0.007 -4.320 . . 20121 T23 OP1 . OP1 . . O . . N 0 . . . . . . . . . . 11.737 . 5.382 . 4.058 . -1.573 -1.299 -3.883 . . 20121 T23 OP2 . OP2 . . O . . N 0 . . . . . . . . . . 10.796 . 4.144 . 6.115 . -2.214 0.883 -4.977 . . 20121 T23 OP3 . OP3 . . O . . N 0 . . . . . . . . . . 9.773 . 3.987 . 3.773 . 0.128 -0.228 -5.408 . . 20121 T23 O5' . O5' . . O . . N 0 . . . . . . . . . . 9.543 . 6.040 . 5.222 . -0.429 0.790 -3.049 . . 20121 T23 N1 . N1 . . N . . N 0 . . . . . . . . . . 6.197 . 6.621 . 7.309 . -0.039 0.345 2.057 . . 20121 T23 C6 . C6 . . C . . N 0 . . . . . . . . . . 7.104 . 5.597 . 7.366 . -0.165 1.163 3.147 . . 20121 T23 C2 . C2 . . C . . N 0 . . . . . . . . . . 5.171 . 6.725 . 8.237 . -0.786 -0.767 1.946 . . 20121 T23 O2 . O2 . . O . . N 0 . . . . . . . . . . 4.380 . 7.668 . 8.242 . -0.658 -1.480 0.969 . . 20121 T23 N3 . N3 . . N . . N 0 . . . . . . . . . . 5.099 . 5.703 . 9.144 . -1.666 -1.109 2.906 . . 20121 T23 C4 . C4 . . C . . N 0 . . . . . . . . . . 5.981 . 4.656 . 9.276 . -1.819 -0.329 3.995 . . 20121 T23 O4 . O4 . . O . . N 0 . . . . . . . . . . 5.794 . 3.836 . 10.168 . -2.618 -0.635 4.862 . . 20121 T23 C5 . C5 . . C . . N 0 . . . . . . . . . . 7.041 . 4.624 . 8.293 . -1.043 0.847 4.122 . . 20121 T23 C5M . C5M . . C . . N 0 . . . . . . . . . . 8.043 . 3.505 . 8.360 . -1.196 1.735 5.330 . . 20121 T23 C2' . C2' . . C . . R 0 . . . . . . . . . . 7.088 . 8.897 . 6.704 . 1.905 -0.476 0.752 . . 20121 T23 O2' . O2' . . O . . N 0 . . . . . . . . . . 6.673 . 10.030 . 6.049 . 3.019 -0.394 1.644 . . 20121 T23 C2M . C2M . . C . . N 0 . . . . . . . . . . 5.479 . 10.688 . 6.472 . 2.709 -1.220 2.768 . . 20121 T23 C5' . C5' . . C . . N 0 . . . . . . . . . . 9.125 . 6.970 . 4.228 . 0.607 -0.032 -2.512 . . 20121 T23 C4' . C4' . . C . . S 0 . . . . . . . . . . 8.125 . 7.920 . 4.873 . 1.227 0.657 -1.296 . . 20121 T23 O4' . O4' . . O . . N 0 . . . . . . . . . . 6.887 . 7.167 . 5.124 . 0.236 0.827 -0.269 . . 20121 T23 C1' . C1' . . C . . R 0 . . . . . . . . . . 6.272 . 7.723 . 6.273 . 0.913 0.688 0.998 . . 20121 T23 C3' . C3' . . C . . R 0 . . . . . . . . . . 8.491 . 8.516 . 6.214 . 2.348 -0.222 -0.709 . . 20121 T23 C3M . C3M . . C . . N 0 . . . . . . . . . . 9.551 . 9.640 . 6.215 . 3.687 0.517 -0.742 . . 20121 T23 HOP2 . HOP2 . . H . . N 0 . . . . . . . . . . 10.053 . 3.817 . 6.609 . -2.548 0.379 -5.733 . . 20121 T23 HOP3 . HOP3 . . H . . N 0 . . . . . . . . . . 9.030 . 3.660 . 4.267 . 0.452 0.645 -5.665 . . 20121 T23 H6 . H6 . . H . . N 0 . . . . . . . . . . 7.924 . 5.553 . 6.630 . 0.435 2.057 3.227 . . 20121 T23 H3 . H3 . . H . . N 0 . . . . . . . . . . 4.307 . 5.723 . 9.787 . -2.194 -1.917 2.811 . . 20121 T23 H5A1 . H5A1 . . H . . N 0 . . . . . . . . . . 7.990 . 2.698 . 9.128 . -1.947 1.315 5.998 . . 20121 T23 H5A2 . H5A2 . . H . . N 0 . . . . . . . . . . 8.067 . 3.014 . 7.358 . -0.242 1.805 5.853 . . 20121 T23 H5A3 . H5A3 . . H . . N 0 . . . . . . . . . . 9.056 . 3.964 . 8.422 . -1.509 2.730 5.012 . . 20121 T23 H2' . H2' . . H . . N 0 . . . . . . . . . . 7.021 . 9.107 . 7.796 . 1.404 -1.439 0.845 . . 20121 T23 H2M1 . H2M1 . . H . . N 0 . . . . . . . . . . 5.142 . 11.608 . 5.940 . 3.534 -1.190 3.479 . . 20121 T23 H2M2 . H2M2 . . H . . N 0 . . . . . . . . . . 4.644 . 9.948 . 6.468 . 1.801 -0.855 3.248 . . 20121 T23 H2M3 . H2M3 . . H . . N 0 . . . . . . . . . . 5.564 . 10.917 . 7.559 . 2.555 -2.246 2.433 . . 20121 T23 H5' . H5' . . H . . N 0 . . . . . . . . . . 9.978 . 7.501 . 3.745 . 1.374 -0.190 -3.270 . . 20121 T23 H5'' . H5'' . . H . . N 0 . . . . . . . . . . 8.723 . 6.474 . 3.313 . 0.190 -0.993 -2.212 . . 20121 T23 H4' . H4' . . H . . N 0 . . . . . . . . . . 8.060 . 8.766 . 4.150 . 1.631 1.627 -1.585 . . 20121 T23 H1' . H1' . . H . . N 0 . . . . . . . . . . 5.236 . 8.094 . 6.093 . 1.450 1.603 1.249 . . 20121 T23 H3' . H3' . . H . . N 0 . . . . . . . . . . 9.049 . 7.824 . 6.887 . 2.419 -1.163 -1.255 . . 20121 T23 H3M1 . H3M1 . . H . . N 0 . . . . . . . . . . 10.570 . 9.363 . 5.858 . 3.982 0.687 -1.777 . . 20121 T23 H3M2 . H3M2 . . H . . N 0 . . . . . . . . . . 9.173 . 10.511 . 5.631 . 3.585 1.475 -0.231 . . 20121 T23 H3M3 . H3M3 . . H . . N 0 . . . . . . . . . . 9.618 . 10.090 . 7.232 . 4.446 -0.082 -0.241 . . 20121 T23 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 . DOUB P OP1 . . . . 20121 T23 2 . SING P OP2 . . . . 20121 T23 3 . SING P OP3 . . . . 20121 T23 4 . SING P O5' . . . . 20121 T23 5 . SING OP2 HOP2 . . . . 20121 T23 6 . SING OP3 HOP3 . . . . 20121 T23 7 . SING O5' C5' . . . . 20121 T23 8 . SING N1 C6 . . . . 20121 T23 9 . SING N1 C2 . . . . 20121 T23 10 . SING N1 C1' . . . . 20121 T23 11 . DOUB C6 C5 . . . . 20121 T23 12 . SING C6 H6 . . . . 20121 T23 13 . DOUB C2 O2 . . . . 20121 T23 14 . SING C2 N3 . . . . 20121 T23 15 . SING N3 C4 . . . . 20121 T23 16 . SING N3 H3 . . . . 20121 T23 17 . DOUB C4 O4 . . . . 20121 T23 18 . SING C4 C5 . . . . 20121 T23 19 . SING C5 C5M . . . . 20121 T23 20 . SING C5M H5A1 . . . . 20121 T23 21 . SING C5M H5A2 . . . . 20121 T23 22 . SING C5M H5A3 . . . . 20121 T23 23 . SING C2' O2' . . . . 20121 T23 24 . SING C2' C1' . . . . 20121 T23 25 . SING C2' C3' . . . . 20121 T23 26 . SING C2' H2' . . . . 20121 T23 27 . SING O2' C2M . . . . 20121 T23 28 . SING C2M H2M1 . . . . 20121 T23 29 . SING C2M H2M2 . . . . 20121 T23 30 . SING C2M H2M3 . . . . 20121 T23 31 . SING C5' C4' . . . . 20121 T23 32 . SING C5' H5' . . . . 20121 T23 33 . SING C5' H5'' . . . . 20121 T23 34 . SING C4' O4' . . . . 20121 T23 35 . SING C4' C3' . . . . 20121 T23 36 . SING C4' H4' . . . . 20121 T23 37 . SING O4' C1' . . . . 20121 T23 38 . SING C1' H1' . . . . 20121 T23 39 . SING C3' C3M . . . . 20121 T23 40 . SING C3' H3' . . . . 20121 T23 41 . SING C3M H3M1 . . . . 20121 T23 42 . SING C3M H3M2 . . . . 20121 T23 43 . SING C3M H3M3 . . . . 20121 T23 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20121 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/ 5% DMSO' _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 tubulysin 'natural abundance' . . 1 $tubulysin . . 0.5 . . mM . . . . 20121 1 2 tubulin 'natural abundance' . . . . . . 0.01 . . mM . . . . 20121 1 3 'sodium phosphate' 'natural abundance' . . . . . . 1.5 . . mM . . . . 20121 1 4 'calcium phosphate' 'natural abundance' . . . . . . 1.5 . . mM . . . . 20121 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 20121 1 6 DMSO 'natural abundance' . . . . . . 5 . . % . . . . 20121 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 20121 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 298 . K 20121 1 pH 7.0 . pH 20121 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20121 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version 2.31 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 20121 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20121 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 20121 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 20121 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 20121 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 20121 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20121 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20121 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 20121 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20121 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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' 1 $sample_1 . 20121 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 T23 HA H 1 3.647 . . 1 . . . . 1 Mep HA . 20121 1 2 . 1 1 1 1 T23 HB1 H 1 2.106 . . 1 . . . . 1 Mep HB1 . 20121 1 3 . 1 1 1 1 T23 HB2 H 1 1.734 . . 1 . . . . 1 Mep HB2 . 20121 1 4 . 1 1 1 1 T23 HD1 H 1 1.695 . . 2 . . . . 1 Mep HD1 . 20121 1 5 . 1 1 1 1 T23 HE1 H 1 3.418 . . 1 . . . . 1 Mep HE1 . 20121 1 6 . 1 1 1 1 T23 HE2 H 1 2.936 . . 1 . . . . 1 Mep HE2 . 20121 1 7 . 1 1 1 1 T23 HG1 H 1 1.869 . . 1 . . . . 1 Mep HG1 . 20121 1 8 . 1 1 1 1 T23 HG2 H 1 1.503 . . 1 . . . . 1 Mep HG2 . 20121 1 9 . 1 1 1 1 T23 HZ1 H 1 2.620 . . 2 . . . . 1 Mep HZ1 . 20121 1 10 . 1 1 1 1 T23 HZ2 H 1 2.620 . . 2 . . . . 1 Mep HZ2 . 20121 1 11 . 1 1 1 1 T23 HZ3 H 1 2.620 . . 2 . . . . 1 Mep HZ3 . 20121 1 12 . 1 1 2 2 ILE HA H 1 4.577 . . 1 . . . . 2 Ile HA . 20121 1 13 . 1 1 2 2 ILE HB H 1 1.965 . . 1 . . . . 2 Ile HB . 20121 1 14 . 1 1 2 2 ILE HD11 H 1 0.848 . . 2 . . . . 1 Ile HD11 . 20121 1 15 . 1 1 2 2 ILE HD12 H 1 0.848 . . 2 . . . . 1 Ile HD12 . 20121 1 16 . 1 1 2 2 ILE HD13 H 1 0.848 . . 2 . . . . 1 Ile HD13 . 20121 1 17 . 1 1 2 2 ILE HG12 H 1 1.185 . . 1 . . . . 2 Ile HG12 . 20121 1 18 . 1 1 2 2 ILE HG13 H 1 1.167 . . 1 . . . . 2 Ile HG13 . 20121 1 19 . 1 1 2 2 ILE HG21 H 1 0.934 . . 2 . . . . 1 Ile HG21 . 20121 1 20 . 1 1 2 2 ILE HG22 H 1 0.934 . . 2 . . . . 1 Ile HG22 . 20121 1 21 . 1 1 2 2 ILE HG23 H 1 0.934 . . 2 . . . . 1 Ile HG23 . 20121 1 22 . 1 1 3 3 TUV HA H 1 4.343 . . 1 . . . . 3 Tuv HA . 20121 1 23 . 1 1 3 3 TUV HB H 1 1.853 . . 1 . . . . 3 Tuv HB . 20121 1 24 . 1 1 3 3 TUV HB2 H 1 8.069 . . 1 . . . . 3 Tuv HB2 . 20121 1 25 . 1 1 3 3 TUV HD11 H 1 5.337 . . 1 . . . . 3 Tuv HD11 . 20121 1 26 . 1 1 3 3 TUV HD12 H 1 6.130 . . 1 . . . . 3 Tuv HD12 . 20121 1 27 . 1 1 3 3 TUV HD21 H 1 2.686 . . 1 . . . . 3 Tuv HD21 . 20121 1 28 . 1 1 3 3 TUV HD22 H 1 2.603 . . 1 . . . . 3 Tuv HD22 . 20121 1 29 . 1 1 3 3 TUV HE2 H 1 5.823 . . 1 . . . . 3 Tuv HE2 . 20121 1 30 . 1 1 3 3 TUV HG11 H 1 0.709 . . 2 . . . . 3 Tuv HG11 . 20121 1 31 . 1 1 3 3 TUV HG12 H 1 0.709 . . 2 . . . . 3 Tuv HG12 . 20121 1 32 . 1 1 3 3 TUV HG13 H 1 0.709 . . 2 . . . . 3 Tuv HG13 . 20121 1 33 . 1 1 3 3 TUV HG21 H 1 1.027 . . 2 . . . . 3 Tuv HG21 . 20121 1 34 . 1 1 3 3 TUV HG22 H 1 1.027 . . 2 . . . . 3 Tuv HG22 . 20121 1 35 . 1 1 3 3 TUV HG23 H 1 1.027 . . 2 . . . . 3 Tuv HG23 . 20121 1 36 . 1 1 3 3 TUV HK11 H 1 2.089 . . 1 . . . . 3 Tuv HK11 . 20121 1 37 . 1 1 3 3 TUV HK12 H 1 2.006 . . 1 . . . . 3 Tuv HK12 . 20121 1 38 . 1 1 3 3 TUV HL1 H 1 1.732 . . 1 . . . . 3 Tuv HL1 . 20121 1 39 . 1 1 3 3 TUV HL21 H 1 2.168 . . 2 . . . . 3 Tuv HL21 . 20121 1 40 . 1 1 3 3 TUV HL22 H 1 2.168 . . 2 . . . . 3 Tuv HL22 . 20121 1 41 . 1 1 3 3 TUV HL23 H 1 2.168 . . 2 . . . . 3 Tuv HL23 . 20121 1 42 . 1 1 3 3 TUV HM1 H 1 0.682 . . 2 . . . . 3 Tuv HM1 . 20121 1 43 . 1 1 3 3 TUV HM2 H 1 0.682 . . 2 . . . . 3 Tuv HM2 . 20121 1 44 . 1 1 3 3 TUV HM3 H 1 0.682 . . 2 . . . . 3 Tuv HM3 . 20121 1 45 . 1 1 3 3 TUV HN1 H 1 0.715 . . 2 . . . . 3 Tuv HN1 . 20121 1 46 . 1 1 3 3 TUV HN2 H 1 0.715 . . 2 . . . . 3 Tuv HN2 . 20121 1 47 . 1 1 3 3 TUV HN3 H 1 0.715 . . 2 . . . . 3 Tuv HN3 . 20121 1 48 . 1 1 4 4 TUT HA H 1 4.149 . . 1 . . . . 4 Tut HA . 20121 1 49 . 1 1 4 4 TUT HB1 H 1 2.930 . . 1 . . . . 4 Tut HB1 . 20121 1 50 . 1 1 4 4 TUT HB2 H 1 2.687 . . 1 . . . . 4 Tut HB2 . 20121 1 51 . 1 1 4 4 TUT HE1 H 1 7.099 . . 3 . . . . 4 Tut HE1 . 20121 1 52 . 1 1 4 4 TUT HE2 H 1 6.720 . . 3 . . . . 4 Tut HE2 . 20121 1 53 . 1 1 4 4 TUT HI1 H 1 2.375 . . 1 . . . . 4 Tut HI1 . 20121 1 54 . 1 1 4 4 TUT HM1 H 1 1.082 . . 1 . . . . 4 Tut HM1 . 20121 1 55 . 1 1 4 4 TUT HQ1 H 1 1.588 . . 1 . . . . 4 Tut HQ1 . 20121 1 56 . 1 1 4 4 TUT HQ2 H 1 1.932 . . 1 . . . . 4 Tut HQ2 . 20121 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20121 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 100 _Conformer_stat_list.Conformer_submitted_total_num 10 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20121 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' . . . 20121 1 'matrix relaxation' . . . 20121 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20121 1 stop_ save_