data_34152 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of DREB2A(255-272) bound to RCD1-RST ; _BMRB_accession_number 34152 _BMRB_flat_file_name bmr34152.str _Entry_type original _Submission_date 2017-06-23 _Accession_date 2017-06-23 _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 Bugge K. . . 2 Staby L. . . 3 Skriver K. . . 4 Kragelund B. B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "13C chemical shifts" 49 "15N chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-13 original BMRB . stop_ _Original_release_date 2017-06-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The alpha-alpha-hub domains: PAH, TAFH, NCBD and RST: A novel hub-family in transcriptional networks ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bugge K. . . 2 Staby L. . . 3 Kemplen K. R. . 4 Bendsen S. K. . 5 Jensen M. K. . 6 Olsen J. G. . 7 Skriver K. . . 8 Kragelund B. B. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bound DREB2A(255-272)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DREB2A _Molecular_mass 2057.134 _Mol_thiol_state 'not present' _Details 'Residues 255-272' ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; SSDMFDVDELLRDLNGDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 255 SER 2 256 SER 3 257 ASP 4 258 MET 5 259 PHE 6 260 ASP 7 261 VAL 8 262 ASP 9 263 GLU 10 264 LEU 11 265 LEU 12 266 ARG 13 267 ASP 14 268 LEU 15 269 ASN 16 270 GLY 17 271 ASP 18 272 ASP 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 _Gene_mnemonic $entity_1 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana AXX17_At5g04900 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '240 uM [U-13C; U-15N] DREB2A, 240 uM RCD1-RST, 0.2 mg/mL sodium azide, 0.7 mM DSS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 240 uM '[U-13C; U-15N]' DSS 0.7 mM 'natural abundance' RCD1-RST 240 uM 'natural abundance' 'sodium azide' 0.2 mg/mL 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '200 uM [U-15N] DREB2A, 200 uM RCD1-RST, 0.2 mg/mL sodium azide, 0.7 mM DSS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 200 uM [U-15N] DSS 0.7 mM 'natural abundance' RCD1-RST 200 uM 'natural abundance' 'sodium azide' 0.2 mg/mL 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _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_ save_software_4 _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_7 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_8 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNHA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'DSS internal' 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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNHA' '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' '3D HNCO' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 255 1 SER HA H 4.493 . . 2 255 1 SER HB2 H 3.885 . . 3 255 1 SER HB3 H 3.939 . . 4 255 1 SER CA C 59.623 . . 5 255 1 SER CB C 64.261 . . 6 256 2 SER H H 8.716 . . 7 256 2 SER HA H 4.566 . . 8 256 2 SER HB2 H 3.959 . . 9 256 2 SER CA C 59.984 . . 10 256 2 SER CB C 64.243 . . 11 256 2 SER N N 116.799 . . 12 257 3 ASP H H 8.363 . . 13 257 3 ASP HA H 5.122 . . 14 257 3 ASP HB2 H 2.961 . . 15 257 3 ASP HB3 H 2.844 . . 16 257 3 ASP CA C 55.054 . . 17 257 3 ASP CB C 41.915 . . 18 257 3 ASP N N 118.764 . . 19 258 4 MET H H 7.975 . . 20 258 4 MET HA H 5.211 . . 21 258 4 MET HB2 H 2.048 . . 22 258 4 MET HB3 H 1.895 . . 23 258 4 MET HG2 H 2.549 . . 24 258 4 MET HG3 H 2.343 . . 25 258 4 MET HE H 1.871 . . 26 258 4 MET CA C 54.371 . . 27 258 4 MET CB C 37.196 . . 28 258 4 MET CG C 32.545 . . 29 258 4 MET CE C 17.897 . . 30 258 4 MET N N 117.996 . . 31 259 5 PHE HD1 H 6.155 . . 32 259 5 PHE HD2 H 6.155 . . 33 259 5 PHE HZ H 6.692 . . 34 259 5 PHE CD1 C 131.828 . . 35 259 5 PHE CD2 C 131.828 . . 36 259 5 PHE CZ C 128.798 . . 37 261 7 VAL HA H 3.551 . . 38 261 7 VAL HB H 1.797 . . 39 261 7 VAL HG1 H 0.829 . . 40 261 7 VAL HG2 H 0.799 . . 41 261 7 VAL CA C 66.476 . . 42 261 7 VAL CB C 32.758 . . 43 261 7 VAL CG1 C 22.184 . . 44 261 7 VAL CG2 C 23.597 . . 45 262 8 ASP H H 7.960 . . 46 262 8 ASP HA H 4.303 . . 47 262 8 ASP HB2 H 2.733 . . 48 262 8 ASP HB3 H 2.530 . . 49 262 8 ASP CA C 57.923 . . 50 262 8 ASP CB C 40.614 . . 51 262 8 ASP N N 119.974 . . 52 263 9 GLU H H 7.867 . . 53 263 9 GLU HA H 3.813 . . 54 263 9 GLU HB2 H 1.872 . . 55 263 9 GLU HB3 H 1.969 . . 56 263 9 GLU HG2 H 2.265 . . 57 263 9 GLU HG3 H 2.171 . . 58 263 9 GLU CA C 59.286 . . 59 263 9 GLU CB C 30.363 . . 60 263 9 GLU CG C 36.730 . . 61 263 9 GLU N N 121.495 . . 62 264 10 LEU H H 7.712 . . 63 264 10 LEU HA H 4.218 . . 64 264 10 LEU HB2 H 1.856 . . 65 264 10 LEU HB3 H 1.685 . . 66 264 10 LEU HG H 1.536 . . 67 264 10 LEU HD1 H 0.806 . . 68 264 10 LEU CA C 58.514 . . 69 264 10 LEU CB C 41.735 . . 70 264 10 LEU CG C 28.384 . . 71 264 10 LEU CD1 C 24.749 . . 72 264 10 LEU N N 120.055 . . 73 265 11 LEU H H 8.354 . . 74 265 11 LEU HA H 3.906 . . 75 265 11 LEU HB2 H 1.860 . . 76 265 11 LEU HB3 H 1.470 . . 77 265 11 LEU HG H 1.791 . . 78 265 11 LEU HD1 H 0.840 . . 79 265 11 LEU CA C 58.616 . . 80 265 11 LEU CB C 41.780 . . 81 265 11 LEU CG C 27.552 . . 82 265 11 LEU CD1 C 23.776 . . 83 265 11 LEU CD2 C 25.997 . . 84 265 11 LEU N N 117.255 . . 85 266 12 ARG H H 7.802 . . 86 266 12 ARG HA H 4.040 . . 87 266 12 ARG HB2 H 1.947 . . 88 266 12 ARG HB3 H 1.926 . . 89 266 12 ARG HG2 H 1.550 . . 90 266 12 ARG HG3 H 1.830 . . 91 266 12 ARG HD2 H 3.192 . . 92 266 12 ARG HD3 H 3.201 . . 93 266 12 ARG CA C 60.060 . . 94 266 12 ARG CB C 30.386 . . 95 266 12 ARG CG C 28.302 . . 96 266 12 ARG CD C 44.120 . . 97 266 12 ARG N N 119.274 . . 98 267 13 ASP H H 7.986 . . 99 267 13 ASP HA H 4.452 . . 100 267 13 ASP HB2 H 2.969 . . 101 267 13 ASP HB3 H 2.624 . . 102 267 13 ASP CA C 57.072 . . 103 267 13 ASP CB C 40.697 . . 104 267 13 ASP N N 121.015 . . 105 268 14 LEU H H 7.915 . . 106 268 14 LEU HA H 4.067 . . 107 268 14 LEU HB2 H 1.383 . . 108 268 14 LEU HB3 H 1.832 . . 109 268 14 LEU HG H 1.967 . . 110 268 14 LEU HD1 H 0.705 . . 111 268 14 LEU HD2 H 0.731 . . 112 268 14 LEU CA C 56.476 . . 113 268 14 LEU CB C 41.837 . . 114 268 14 LEU CG C 26.556 . . 115 268 14 LEU CD1 C 23.037 . . 116 268 14 LEU CD2 C 26.530 . . 117 268 14 LEU N N 117.903 . . 118 269 15 ASN H H 8.090 . . 119 269 15 ASN HA H 4.735 . . 120 269 15 ASN HB2 H 2.898 . . 121 269 15 ASN HB3 H 2.850 . . 122 269 15 ASN HD21 H 7.588 . . 123 269 15 ASN HD22 H 6.824 . . 124 269 15 ASN CA C 53.885 . . 125 269 15 ASN CB C 39.467 . . 126 269 15 ASN N N 117.582 . . 127 269 15 ASN ND2 N 112.442 . . 128 270 16 GLY H H 8.077 . . 129 270 16 GLY HA2 H 3.996 . . 130 270 16 GLY CA C 46.014 . . 131 270 16 GLY N N 109.146 . . 132 271 17 ASP H H 8.274 . . 133 271 17 ASP HA H 4.685 . . 134 271 17 ASP HB2 H 2.533 . . 135 271 17 ASP HB3 H 2.735 . . 136 271 17 ASP CA C 54.706 . . 137 271 17 ASP CB C 41.660 . . 138 271 17 ASP N N 120.636 . . 139 272 18 ASP H H 7.993 . . 140 272 18 ASP HA H 4.384 . . 141 272 18 ASP HB2 H 2.595 . . 142 272 18 ASP HB3 H 2.682 . . 143 272 18 ASP CA C 56.169 . . 144 272 18 ASP CB C 42.364 . . 145 272 18 ASP N N 125.624 . . stop_ save_