data_16821 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF TETRATRICOPEPTIDE REPEAT DOMAIN PROTEIN SRU_0103 FROM SALINIBACTER RUBER, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET SRR115C ; _BMRB_accession_number 16821 _BMRB_flat_file_name bmr16821.str _Entry_type original _Submission_date 2010-04-01 _Accession_date 2010-04-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The structure was refined with RDC constraints in addition to NOE distance and dihedral angle constraints.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Rossi Paolo . . 3 Wang Dongyan . . 4 Nwosu Chioma . . 5 Owens Leah . . 6 Xiao Rong . . 7 Liu Jinfeng . . 8 Baran Michael C. . 9 SWAPNA G.V.T . . 10 ACTON THOMAS B. . 11 Rost BURKHARD . . 12 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "residual dipolar couplings" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16084 'NMR chemical shifts' stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'SOLUTION NMR STRUCTURE OF TETRATRICOPEPTIDE REPEAT DOMAIN PROTEIN SRU_0103 FROM SALINIBACTER RUBER, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET SRR115C' _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 Liu Gaohua . . 2 Montelione Gaetano . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _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 SRU_0103 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SRU_0103 $SRU_0103 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SRU_0103 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SRU_0103 _Molecular_mass 22957.064 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 198 _Mol_residue_sequence ; EDPEDPFTRYALAQEHLKHD NASRALALFEELVETDPDYV GTYYHLGKLYERLDRTDDAI DTYAQGIEVAREEGTQKDLS ELQDAKLKAEGLEHHHHHHE DPEDPFTRYALAQEHLKHDN ASRALALFEELVETDPDYVG TYYHLGKLYERLDRTDDAID TYAQGIEVAREEGTQKDLSE LQDAKLKAEGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ASP 3 PRO 4 GLU 5 ASP 6 PRO 7 PHE 8 THR 9 ARG 10 TYR 11 ALA 12 LEU 13 ALA 14 GLN 15 GLU 16 HIS 17 LEU 18 LYS 19 HIS 20 ASP 21 ASN 22 ALA 23 SER 24 ARG 25 ALA 26 LEU 27 ALA 28 LEU 29 PHE 30 GLU 31 GLU 32 LEU 33 VAL 34 GLU 35 THR 36 ASP 37 PRO 38 ASP 39 TYR 40 VAL 41 GLY 42 THR 43 TYR 44 TYR 45 HIS 46 LEU 47 GLY 48 LYS 49 LEU 50 TYR 51 GLU 52 ARG 53 LEU 54 ASP 55 ARG 56 THR 57 ASP 58 ASP 59 ALA 60 ILE 61 ASP 62 THR 63 TYR 64 ALA 65 GLN 66 GLY 67 ILE 68 GLU 69 VAL 70 ALA 71 ARG 72 GLU 73 GLU 74 GLY 75 THR 76 GLN 77 LYS 78 ASP 79 LEU 80 SER 81 GLU 82 LEU 83 GLN 84 ASP 85 ALA 86 LYS 87 LEU 88 LYS 89 ALA 90 GLU 91 GLY 92 LEU 93 GLU 94 HIS 95 HIS 96 HIS 97 HIS 98 HIS 99 HIS 100 GLU 101 ASP 102 PRO 103 GLU 104 ASP 105 PRO 106 PHE 107 THR 108 ARG 109 TYR 110 ALA 111 LEU 112 ALA 113 GLN 114 GLU 115 HIS 116 LEU 117 LYS 118 HIS 119 ASP 120 ASN 121 ALA 122 SER 123 ARG 124 ALA 125 LEU 126 ALA 127 LEU 128 PHE 129 GLU 130 GLU 131 LEU 132 VAL 133 GLU 134 THR 135 ASP 136 PRO 137 ASP 138 TYR 139 VAL 140 GLY 141 THR 142 TYR 143 TYR 144 HIS 145 LEU 146 GLY 147 LYS 148 LEU 149 TYR 150 GLU 151 ARG 152 LEU 153 ASP 154 ARG 155 THR 156 ASP 157 ASP 158 ALA 159 ILE 160 ASP 161 THR 162 TYR 163 ALA 164 GLN 165 GLY 166 ILE 167 GLU 168 VAL 169 ALA 170 ARG 171 GLU 172 GLU 173 GLY 174 THR 175 GLN 176 LYS 177 ASP 178 LEU 179 SER 180 GLU 181 LEU 182 GLN 183 ASP 184 ALA 185 LYS 186 LEU 187 LYS 188 ALA 189 GLU 190 GLY 191 LEU 192 GLU 193 HIS 194 HIS 195 HIS 196 HIS 197 HIS 198 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16084 SRU_0103 50.00 99 100.00 100.00 3.48e-61 PDB 2KCL "Solution Nmr Structure Of Tetratricopeptide Repeat Domain Protein Sru_0103 From Salinibacter Ruber, Northeast Structural Genomi" 50.00 99 100.00 100.00 3.48e-61 PDB 2KCV "Solution Nmr Structure Of Tetratricopeptide Repeat Domain Protein Sru_0103 From Salinibacter Ruber, Northeast Structural Genomi" 50.00 99 100.00 100.00 3.48e-61 PDB 3MA5 "Crystal Structure Of The Tetratricopeptide Repeat Domain Protein Q2s6c5_salrd From Salinibacter Ruber. Northeast Structural Gen" 50.00 100 100.00 100.00 3.75e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SRU_0103 'Salinibacter ruber' 146919 Bacteria . Salinibacter ruber 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 $SRU_0103 'recombinant technology' . Escherichia coli . 'pET 21-23C' 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 $SRU_0103 1.37 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SRU_0103 1.05 mM '[U-10% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'for RDC data collection' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SRU_0103 1.09 mM '[U-10% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' 'peak picking' refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' 'peak picking' refinement stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' 'peak picking' refinement stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ 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_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'in CABM' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details RDC 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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC-TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC-TROSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY-aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY-aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-aromatic' _Sample_label $sample_1 save_ save_4,3D_GFT_CABCACONHN_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT CABCACONHN' _Sample_label $sample_1 save_ save_4,3D_GFT_HNNCABCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HNNCABCA' _Sample_label $sample_1 save_ save_4,3D_GFT_HABCABCONHN_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HABCABCONHN' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'for RDC data of Sample 3, sample was aligned in Peg/hexanol' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 0.1 K stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DHN 2 ASP H 2 ASP N 3.774 ? ? . . . DHN 4 GLU H 4 GLU N -6.736 ? ? . . . DHN 7 PHE H 7 PHE N -15.346 ? ? . . . DHN 8 THR H 8 THR N -7.304 ? ? . . . DHN 9 ARG H 9 ARG N 0.692 ? ? . . . DHN 12 LEU H 12 LEU N -4.400 ? ? . . . DHN 13 ALA H 13 ALA N -1.112 ? ? . . . DHN 14 GLN H 14 GLN N -11.632 ? ? . . . DHN 16 HIS H 16 HIS N -2.924 ? ? . . . DHN 17 LEU H 17 LEU N -4.088 ? ? . . . DHN 19 HIS H 19 HIS N -0.734 ? ? . . . DHN 20 ASP H 20 ASP N 11.480 ? ? . . . DHN 22 ALA H 22 ALA N -8.374 ? ? . . . DHN 23 SER H 23 SER N 3.796 ? ? . . . DHN 24 ARG H 24 ARG N 9.470 ? ? . . . DHN 25 ALA H 25 ALA N -6.408 ? ? . . . DHN 26 LEU H 26 LEU N 6.886 ? ? . . . DHN 27 ALA H 27 ALA N 6.884 ? ? . . . DHN 28 LEU H 28 LEU N 4.510 ? ? . . . DHN 29 PHE H 29 PHE N -4.644 ? ? . . . DHN 30 GLU H 30 GLU N 5.230 ? ? . . . DHN 31 GLU H 31 GLU N 11.132 ? ? . . . DHN 33 VAL H 33 VAL N -2.350 ? ? . . . DHN 34 GLU H 34 GLU N 5.058 ? ? . . . DHN 35 THR H 35 THR N 7.264 ? ? . . . DHN 36 ASP H 36 ASP N -12.898 ? ? . . . DHN 38 ASP H 38 ASP N -15.376 ? ? . . . DHN 39 TYR H 39 TYR N 7.078 ? ? . . . DHN 40 VAL H 40 VAL N -4.914 ? ? . . . DHN 41 GLY H 41 GLY N -24.336 ? ? . . . DHN 42 THR H 42 THR N -12.228 ? ? . . . DHN 43 TYR H 43 TYR N -6.334 ? ? . . . DHN 44 TYR H 44 TYR N -8.942 ? ? . . . DHN 45 HIS H 45 HIS N -17.502 ? ? . . . DHN 47 GLY H 47 GLY N -0.140 ? ? . . . DHN 49 LEU H 49 LEU N -14.216 ? ? . . . DHN 50 TYR H 50 TYR N -5.504 ? ? . . . DHN 53 LEU H 53 LEU N -5.224 ? ? . . . DHN 54 ASP H 54 ASP N 18.822 ? ? . . . DHN 55 ARG H 55 ARG N 4.740 ? ? . . . DHN 56 THR H 56 THR N -11.820 ? ? . . . DHN 57 ASP H 57 ASP N 4.832 ? ? . . . DHN 58 ASP H 58 ASP N 1.636 ? ? . . . DHN 59 ALA H 59 ALA N -12.462 ? ? . . . DHN 60 ILE H 60 ILE N -6.270 ? ? . . . DHN 63 TYR H 63 TYR N -13.156 ? ? . . . DHN 64 ALA H 64 ALA N -1.664 ? ? . . . DHN 66 GLY H 66 GLY N -8.906 ? ? . . . DHN 67 ILE H 67 ILE N -5.138 ? ? . . . DHN 68 GLU H 68 GLU N 6.764 ? ? . . . DHN 69 VAL H 69 VAL N -2.996 ? ? . . . DHN 70 ALA H 70 ALA N -9.738 ? ? . . . DHN 71 ARG H 71 ARG N 4.346 ? ? . . . DHN 73 GLU H 73 GLU N -7.238 ? ? . . . DHN 74 GLY H 74 GLY N -3.852 ? ? . . . DHN 75 THR H 75 THR N 10.666 ? ? . . . DHN 78 ASP H 78 ASP N -15.280 ? ? . . . DHN 79 LEU H 79 LEU N -5.492 ? ? . . . DHN 80 SER H 80 SER N -8.246 ? ? . . . DHN 83 GLN H 83 GLN N -3.934 ? ? . . . DHN 85 ALA H 85 ALA N -21.468 ? ? . . . DHN 86 LYS H 86 LYS N -9.898 ? ? . . . DHN 87 LEU H 87 LEU N -5.980 ? ? . . . DHN 88 LYS H 88 LYS N -19.208 ? ? . . . DHN 89 ALA H 89 ALA N -17.396 ? ? . . . DHN 90 GLU H 90 GLU N -1.228 ? ? . . . DHN 91 GLY H 91 GLY N -9.050 ? ? . . . DHN 92 LEU H 92 LEU N -17.010 ? ? . . . DHN 93 GLU H 93 GLU N 2.020 ? ? . . . DHN 95 HIS H 95 HIS N 2.292 ? ? . . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_