data_50659 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50659 _Entry.Title ; 5_SL5stem ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-20 _Entry.Accession_date 2020-12-20 _Entry.Last_release_date 2021-06-28 _Entry.Original_release_date 2021-06-28 _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 _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 Harald Schwalbe . . . . 50659 2 Sridhar Sreeramulu . . . . 50659 3 Christian Richter . . . . 50659 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'SARS-CoV-2 RNA screening study' 'Harald Schwalbe group; Goethe University Frankfurt' . 50659 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 . . 2022-02-01 . original BMRB . 50659 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50340 'Assigned chemical shifts of the RNA' 50659 NCBI NC_045512.2 'Severe acute respiratory syndrome coronavirus 2 isolate Wuhan-Hu-1, complete genome.' 50659 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50659 _Citation.ID 1 _Citation.Name 'citations 1' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34161644 _Citation.DOI 10.1002/anie.202103693 _Citation.Full_citation . _Citation.Title ; Exploring the druggability of conserved RNA regulatory elements in the SARS-CoV-2 genome ; _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 60 _Citation.Journal_issue 35 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3773 _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 19191 _Citation.Page_last 19200 _Citation.Year 2021 _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 Sridhar Sreeramulu S. . . . 50659 1 2 Christian Richter C. . . . 50659 1 3 Hannes Berg H. . . . 50659 1 4 Maria 'Wirtz Martin' M. A. . . 50659 1 5 Betul Ceylan B. . . . 50659 1 6 Tobias Matzel T. . . . 50659 1 7 Jennifer Adam J. . . . 50659 1 8 Nadide Altincekic N. . . . 50659 1 9 Kamal Azzaoui K. . . . 50659 1 10 'Jasleen Kaur' Bains J. K. . . 50659 1 11 Marcel Blommers . . . . 50659 1 12 Jan Ferner J. . . . 50659 1 13 Boris Furtig B. . . . 50659 1 14 M. Gobel M. . . . 50659 1 15 'J Tassilo' Grun J. T. . . 50659 1 16 Martin Hengesbach M. . . . 50659 1 17 Katharina Hohmann K. F. . . 50659 1 18 Daniel Hymon D. . . . 50659 1 19 Bozana Knezic B. . . . 50659 1 20 Jason Martins J. . . . 50659 1 21 Klara Mertinkus K. R. . . 50659 1 22 Anna Niesteruk A. . . . 50659 1 23 Stephen Peter S. A. . . 50659 1 24 Dennis Pyper D. J. . . 50659 1 25 Nusrat Qureshi N. S. . . 50659 1 26 Ute Scheffer U. . . . 50659 1 27 Andreas Schlundt A. . . . 50659 1 28 Robbin Schnieders R. . . . 50659 1 29 Elke Stirnal E. . . . 50659 1 30 Alexey Sudakov A. . . . 50659 1 31 Alix Troster A. . . . 50659 1 32 Jennifer Vogele J. . . . 50659 1 33 Anna Wacker A. . . . 50659 1 34 Julia Weigand J. E. . . 50659 1 35 Julia Wirmer-Bartoschek J. . . . 50659 1 36 Jens Wohnert J. . . . 50659 1 37 Harald Schwalbe H. . . . 50659 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50659 _Assembly.ID 1 _Assembly.Name '5_SL5stem fragment screening' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 5_SL5stem 1 $entity_1 . . no native no no . . . 50659 1 2 'DSI-Poised Library (DSI-PL)' 2 $entity_2 . . yes native no yes . . . 50659 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50659 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGGAUGGAGAGCCUUGUCCC UGGUUUCAACGAUUCGUCGU UGACAGGACACGAGUAACUC GUCUAUCCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1 -1 G . 50340 1 2 -2 G . 50340 1 3 265 G . 50340 1 4 266 A . 50340 1 5 267 U . 50340 1 6 268 G . 50340 1 7 269 G . 50340 1 8 270 A . 50340 1 9 271 G . 50340 1 10 272 A . 50340 1 11 273 G . 50340 1 12 274 C . 50340 1 13 275 C . 50340 1 14 276 U . 50340 1 15 277 U . 50340 1 16 278 G . 50340 1 17 279 U . 50340 1 18 280 C . 50340 1 19 281 C . 50340 1 20 282 C . 50340 1 21 283 U . 50340 1 22 284 G . 50340 1 23 285 G . 50340 1 24 286 U . 50340 1 25 287 U . 50340 1 26 288 U . 50340 1 27 289 C . 50340 1 28 290 A . 50340 1 29 291 A . 50340 1 30 292 C . 50340 1 31 293 G . 50340 1 32 294 A . 50340 1 33 295 U . 50340 1 34 . U . 50340 1 35 . C . 50340 1 36 149 G . 50340 1 37 150 U . 50340 1 38 151 C . 50340 1 39 152 G . 50340 1 40 153 U . 50340 1 41 154 U . 50340 1 42 155 G . 50340 1 43 156 A . 50340 1 44 157 C . 50340 1 45 158 A . 50340 1 46 159 G . 50340 1 47 160 G . 50340 1 48 161 A . 50340 1 49 162 C . 50340 1 50 163 A . 50340 1 51 164 C . 50340 1 52 165 G . 50340 1 53 166 A . 50340 1 54 167 G . 50340 1 55 168 U . 50340 1 56 169 A . 50340 1 57 170 A . 50340 1 58 171 C . 50340 1 59 172 U . 50340 1 60 173 C . 50340 1 61 174 G . 50340 1 62 175 U . 50340 1 63 176 C . 50340 1 64 177 U . 50340 1 65 178 A . 50340 1 66 179 U . 50340 1 67 180 C . 50340 1 68 1 C . 50340 1 69 2 C . 50340 1 ; _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 69 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . 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 -1 G . 50659 1 2 -2 G . 50659 1 3 265 G . 50659 1 4 266 A . 50659 1 5 267 U . 50659 1 6 268 G . 50659 1 7 269 G . 50659 1 8 270 A . 50659 1 9 271 G . 50659 1 10 272 A . 50659 1 11 273 G . 50659 1 12 274 C . 50659 1 13 275 C . 50659 1 14 276 U . 50659 1 15 277 U . 50659 1 16 278 G . 50659 1 17 279 U . 50659 1 18 280 C . 50659 1 19 281 C . 50659 1 20 282 C . 50659 1 21 283 U . 50659 1 22 284 G . 50659 1 23 285 G . 50659 1 24 286 U . 50659 1 25 287 U . 50659 1 26 288 U . 50659 1 27 289 C . 50659 1 28 290 A . 50659 1 29 291 A . 50659 1 30 292 C . 50659 1 31 293 G . 50659 1 32 294 A . 50659 1 33 295 U . 50659 1 34 . U . 50659 1 35 . C . 50659 1 36 149 G . 50659 1 37 150 U . 50659 1 38 151 C . 50659 1 39 152 G . 50659 1 40 153 U . 50659 1 41 154 U . 50659 1 42 155 G . 50659 1 43 156 A . 50659 1 44 157 C . 50659 1 45 158 A . 50659 1 46 159 G . 50659 1 47 160 G . 50659 1 48 161 A . 50659 1 49 162 C . 50659 1 50 163 A . 50659 1 51 164 C . 50659 1 52 165 G . 50659 1 53 166 A . 50659 1 54 167 G . 50659 1 55 168 U . 50659 1 56 169 A . 50659 1 57 170 A . 50659 1 58 171 C . 50659 1 59 172 U . 50659 1 60 173 C . 50659 1 61 174 G . 50659 1 62 175 U . 50659 1 63 176 C . 50659 1 64 177 U . 50659 1 65 178 A . 50659 1 66 179 U . 50659 1 67 180 C . 50659 1 68 1 C . 50659 1 69 2 C . 50659 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 . G 1 1 50659 1 . G 2 2 50659 1 . G 3 3 50659 1 . A 4 4 50659 1 . U 5 5 50659 1 . G 6 6 50659 1 . G 7 7 50659 1 . A 8 8 50659 1 . G 9 9 50659 1 . A 10 10 50659 1 . G 11 11 50659 1 . C 12 12 50659 1 . C 13 13 50659 1 . U 14 14 50659 1 . U 15 15 50659 1 . G 16 16 50659 1 . U 17 17 50659 1 . C 18 18 50659 1 . C 19 19 50659 1 . C 20 20 50659 1 . U 21 21 50659 1 . G 22 22 50659 1 . G 23 23 50659 1 . U 24 24 50659 1 . U 25 25 50659 1 . U 26 26 50659 1 . C 27 27 50659 1 . A 28 28 50659 1 . A 29 29 50659 1 . C 30 30 50659 1 . G 31 31 50659 1 . A 32 32 50659 1 . U 33 33 50659 1 . U 34 34 50659 1 . C 35 35 50659 1 . G 36 36 50659 1 . U 37 37 50659 1 . C 38 38 50659 1 . G 39 39 50659 1 . U 40 40 50659 1 . U 41 41 50659 1 . G 42 42 50659 1 . A 43 43 50659 1 . C 44 44 50659 1 . A 45 45 50659 1 . G 46 46 50659 1 . G 47 47 50659 1 . A 48 48 50659 1 . C 49 49 50659 1 . A 50 50 50659 1 . C 51 51 50659 1 . G 52 52 50659 1 . A 53 53 50659 1 . G 54 54 50659 1 . U 55 55 50659 1 . A 56 56 50659 1 . A 57 57 50659 1 . C 58 58 50659 1 . U 59 59 50659 1 . C 60 60 50659 1 . G 61 61 50659 1 . U 62 62 50659 1 . C 63 63 50659 1 . U 64 64 50659 1 . A 65 65 50659 1 . U 66 66 50659 1 . C 67 67 50659 1 . C 68 68 50659 1 . C 69 69 50659 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50659 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 'This entity represents the 768 compound iNEXT fragment screening library.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50659 _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 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 50659 1 2 2 $entity_2 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 50659 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50659 _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 . transcription in-vitro . . . . . . . . . . . . . . . 50659 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 50659 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50659 _Sample.ID 1 _Sample.Name 'RNA plus fragment mix' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; A generic binding experiment sample is described containing the RNA molecule and 12 fragments taken from the DSI-PL. In all 64 total samples were used each containing 12 fragments from the 768 compound iNEXT fragment library. ; _Sample.Aggregate_sample_number 1 _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 5_SL5sten 'natural abundance' . . 1 $entity_1 . . 10 . . uM . . . . 50659 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50659 1 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 50659 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 50659 1 5 DMSO '[U-100% 2H]' . . . . . . 5 . . % . . . . 50659 1 6 'Fragment 1' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 1 7 'Fragment 2' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 1 8 'Fragment 3' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 1 9 'Fragment 4' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 1 10 'Fragment 5' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 1 11 'Fragment 6' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 1 12 'Fragment 7' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 1 13 'Fragment 8' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 1 14 'Fragment 9' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 1 15 'Fragment 10' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 1 16 'Fragment 11' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 1 17 'Fragment 12' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50659 _Sample.ID 2 _Sample.Name 'Fragment mix reference' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; A generic reference sample is described containing 12 fragments taken from the iNEXT fragment library. In total 64 samples were used containing each containing a set of 12 fragments from the 768 compound iNEXT fragment library matched as reference samples to the 64 samples used in the binding study. ; _Sample.Aggregate_sample_number 1 _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 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50659 2 2 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 50659 2 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 50659 2 4 DMSO '[U-100% 2H]' . . . . . . 5 . . % . . . . 50659 2 5 'Fragment 1' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 2 6 'Fragment 2' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 2 7 'Fragment 3' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 2 8 'Fragment 4' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 2 9 'Fragment 5' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 2 10 'Fragment 6' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 2 11 'Fragment 7' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 2 12 'Fragment 8' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 2 13 'Fragment 9' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 2 14 'Fragment 10' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 2 15 'Fragment 11' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 2 16 'Fragment 12' 'natural abundance' . . . . . . 200 . . uM . . . . 50659 2 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 50659 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'RNA binding conditions' _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' 75 . mM 50659 1 pH 6.2 . pH 50659 1 pressure 1 . atm 50659 1 temperature 293 . K 50659 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50659 _Software.ID 1 _Software.Type . _Software.Name LOGS _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50659 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50659 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50659 2 'data analysis' . 50659 2 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 50659 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50659 _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 '1D 1H' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50659 1 2 '1D 1H waterLOGSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50659 1 3 '1H R2 CPMG 5ms' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50659 1 4 '1H R2 CPMG 100ms' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50659 1 5 '1D 1H ref' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50659 1 6 '1D 1H waterLOGSY ref' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50659 1 7 '1H R2 CPMG 5ms ref' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50659 1 8 '1H R2 CPMG 100ms ref' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50659 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '1D 1H' 6_Hits_5_SL5stem_DSI-PL_COVID19.xlsx . 'RNA fragment binding data' . . 50659 1 1 '1D 1H' Covid19-RNA_Screen_5_SL5stem.zip . 'Time-domain (raw spectral data)' . . 50659 1 2 '1D 1H waterLOGSY' 6_Hits_5_SL5stem_DSI-PL_COVID19.xlsx . 'RNA fragment binding data' . . 50659 1 2 '1D 1H waterLOGSY' Covid19-RNA_Screen_5_SL5stem.zip . 'Time-domain (raw spectral data)' . . 50659 1 3 '1H R2 CPMG 5ms' 6_Hits_5_SL5stem_DSI-PL_COVID19.xlsx . 'RNA fragment binding data' . . 50659 1 3 '1H R2 CPMG 5ms' Covid19-RNA_Screen_5_SL5stem.zip . 'Time-domain (raw spectral data)' . . 50659 1 4 '1H R2 CPMG 100ms' 6_Hits_5_SL5stem_DSI-PL_COVID19.xlsx . 'RNA fragment binding data' . . 50659 1 4 '1H R2 CPMG 100ms' Covid19-RNA_Screen_5_SL5stem.zip . 'Time-domain (raw spectral data)' . . 50659 1 5 '1D 1H ref' 6_Hits_5_SL5stem_DSI-PL_COVID19.xlsx . 'RNA fragment binding data' . . 50659 1 5 '1D 1H ref' Covid19-RNA_Screen_5_SL5stem.zip . 'Time-domain (raw spectral data)' . . 50659 1 6 '1D 1H waterLOGSY ref' 6_Hits_5_SL5stem_DSI-PL_COVID19.xlsx . 'RNA fragment binding data' . . 50659 1 6 '1D 1H waterLOGSY ref' Covid19-RNA_Screen_5_SL5stem.zip . 'Time-domain (raw spectral data)' . . 50659 1 7 '1H R2 CPMG 5ms ref' 6_Hits_5_SL5stem_DSI-PL_COVID19.xlsx . 'RNA fragment binding data' . . 50659 1 7 '1H R2 CPMG 5ms ref' Covid19-RNA_Screen_5_SL5stem.zip . 'Time-domain (raw spectral data)' . . 50659 1 8 '1H R2 CPMG 100ms ref' 6_Hits_5_SL5stem_DSI-PL_COVID19.xlsx . 'RNA fragment binding data' . . 50659 1 8 '1H R2 CPMG 100ms ref' Covid19-RNA_Screen_5_SL5stem.zip . 'Time-domain (raw spectral data)' . . 50659 1 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_1 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_1 _Other_data_type_list.Entry_ID 50659 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'RNA fragment binding data' _Other_data_type_list.Definition 'RNA fragment binding data' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details ; Fragment Based Screening; The dataset is linked through "_Experiment_file.#" loop. ; _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 1 '1D 1H' . . . 50659 1 2 '1D 1H waterLOGSY' . . . 50659 1 3 '1H R2 CPMG 5ms' . . . 50659 1 4 '1H R2 CPMG 100ms' . . . 50659 1 5 '1D 1H ref' . . . 50659 1 6 '1D 1H waterLOGSY ref' . . . 50659 1 7 '1H R2 CPMG 5ms ref' . . . 50659 1 8 '1H R2 CPMG 100ms ref' . . . 50659 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $software_1 . . 50659 1 2 $software_2 . . 50659 1 stop_ save_