data_27713 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Androgen Receptor (AR) polyQ-derived peptide L4Q4 ; _BMRB_accession_number 27713 _BMRB_flat_file_name bmr27713.str _Entry_type original _Submission_date 2018-12-05 _Accession_date 2018-12-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salvatella Xavier . . 2 Escobedo Albert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 13 "13C chemical shifts" 18 "15N chemical shifts" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-06-13 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27714 L4Q8 27715 L4Q12 27716 L4Q16 27717 L4Q20 stop_ _Original_release_date 2018-12-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Side chain to main chain hydrogen bonds stabilize a polyglutamine helix in a transcription factor. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31048691 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Escobedo Albert . . 2 Topal Busra . . 3 Kunze Micha . . 4 Aranda Juan . . 5 Chiesa Giulio . . 6 Mungianu Daniele . . 7 Bernardo-Seisdedos Ganeko . . 8 Eftekharzadeh Bahareh . . 9 Gairi Margarida . . 10 Pierattelli Roberta . . 11 Felli Isabella C. . 12 Diercks Tammo . . 13 Millet Oscar . . 14 Garcia Jesus . . 15 Orozco Modesto . . 16 Crehuet Ramon . . 17 Lindorff-Larsen Kresten . . 18 Salvatella Xavier . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 10 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2034 _Page_last 2034 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name L4Q4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label L4Q4 $L4Q4 stop_ _System_molecular_weight . _System_physical_state 'partially disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_L4Q4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common L4Q4 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; KKPGASLLLLQQQQKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 LYS 3 3 PRO 4 4 GLY 5 5 ALA 6 6 SER 7 7 LEU 8 8 LEU 9 9 LEU 10 10 LEU 11 11 GLN 12 12 GLN 13 13 GLN 14 14 GLN 15 15 LYS 16 16 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $L4Q4 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $L4Q4 'recombinant technology' . Escherichia coli . pDEST17 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $L4Q4 100 uM '[U-95% 13C; U-95% 15N]' DSS 10 uM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.09 . M pH 7.4 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HCACO' '3D HN(CO)CA' '3D HN(CO)CACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name L4Q4 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 4 GLY H H 8.688 0.000 1 2 4 4 GLY N N 121.981 0.000 1 3 5 5 ALA H H 8.332 0.000 1 4 5 5 ALA N N 111.998 0.000 1 5 6 6 SER H H 8.517 0.000 1 6 6 6 SER CA C 58.747 0.000 1 7 6 6 SER CB C 63.362 0.000 1 8 6 6 SER N N 115.270 0.000 1 9 7 7 LEU H H 8.351 0.000 1 10 7 7 LEU CA C 56.072 0.000 1 11 7 7 LEU CB C 41.872 0.000 1 12 7 7 LEU N N 112.691 0.000 1 13 8 8 LEU H H 8.103 0.000 1 14 8 8 LEU CA C 55.882 0.000 1 15 8 8 LEU CB C 41.868 0.000 1 16 8 8 LEU N N 121.615 0.000 1 17 9 9 LEU H H 8.042 0.000 1 18 9 9 LEU CA C 55.840 0.000 1 19 9 9 LEU CB C 41.914 0.000 1 20 9 9 LEU N N 121.908 0.000 1 21 10 10 LEU H H 8.112 0.000 1 22 10 10 LEU CA C 55.878 0.000 1 23 10 10 LEU CB C 42.059 0.000 1 24 10 10 LEU N N 121.852 0.000 1 25 11 11 GLN H H 8.331 0.000 1 26 11 11 GLN CA C 56.524 0.000 1 27 11 11 GLN CB C 28.974 0.000 1 28 11 11 GLN N N 120.067 0.000 1 29 12 12 GLN H H 8.375 0.000 1 30 12 12 GLN CA C 56.299 0.000 1 31 12 12 GLN CB C 29.193 0.000 1 32 12 12 GLN N N 120.683 0.000 1 33 13 13 GLN H H 8.417 0.000 1 34 13 13 GLN CA C 56.070 0.000 1 35 13 13 GLN CB C 29.383 0.000 1 36 13 13 GLN N N 120.868 0.000 1 37 14 14 GLN H H 8.429 0.000 1 38 14 14 GLN CA C 55.850 0.000 1 39 14 14 GLN CB C 29.394 0.000 1 40 14 14 GLN N N 121.600 0.000 1 41 15 15 LYS H H 8.452 0.000 1 42 15 15 LYS N N 112.031 0.000 1 43 16 16 LYS H H 8.186 0.000 1 44 16 16 LYS N N 117.061 0.000 1 stop_ save_