data_17843 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; GB98-T25I solution structure ; _BMRB_accession_number 17843 _BMRB_flat_file_name bmr17843.str _Entry_type original _Submission_date 2011-08-08 _Accession_date 2011-08-08 _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 He Yanan . . 2 Chen Yihong . . 3 Alexander Patrick . . 4 Bryan Philip . . 5 Orban John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 92 "13C chemical shifts" 100 "15N chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-28 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17839 GA98 17840 GB98 17841 GB98-T25I,L20A stop_ _Original_release_date 2012-02-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mutational tipping points for switching protein folds and functions' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22325777 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Yanan . . 2 Chen Yihong . . 3 Alexander Patrick . . 4 Bryan Philip . . 5 Orban John . . stop_ _Journal_abbreviation Structure _Journal_volume 20 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 283 _Page_last 291 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GB98-T25I _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GB98-T25I $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 6417.490 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; TTYKLILNLKQAKEEAIKEL VDAGIAEKYFKLIANAKTVE GVWTYKDEIKTFTVTE ; loop_ _Residue_seq_code _Residue_label 1 THR 2 THR 3 TYR 4 LYS 5 LEU 6 ILE 7 LEU 8 ASN 9 LEU 10 LYS 11 GLN 12 ALA 13 LYS 14 GLU 15 GLU 16 ALA 17 ILE 18 LYS 19 GLU 20 LEU 21 VAL 22 ASP 23 ALA 24 GLY 25 ILE 26 ALA 27 GLU 28 LYS 29 TYR 30 PHE 31 LYS 32 LEU 33 ILE 34 ALA 35 ASN 36 ALA 37 LYS 38 THR 39 VAL 40 GLU 41 GLY 42 VAL 43 TRP 44 THR 45 TYR 46 LYS 47 ASP 48 GLU 49 ILE 50 LYS 51 THR 52 PHE 53 THR 54 VAL 55 THR 56 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 17840 GB98 100.00 56 98.21 98.21 2.88e-28 BMRB 17841 entity 100.00 56 98.21 98.21 3.11e-28 PDB 2LHD "Gb98 Solution Structure" 100.00 56 98.21 98.21 2.88e-28 PDB 2LHE Gb98-T25i,L20a 100.00 56 98.21 98.21 3.11e-28 PDB 2LHG "Gb98-T25i Solution Structure" 100.00 56 100.00 100.00 4.32e-29 stop_ 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 . . . . synthetic gene PGB98-T25I 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 'recombinant technology' . Escherichia coli BL21DE3 PPAL8 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.1 0.3 '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 100 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CS_ROSETTA _Saveframe_category software _Name CS-Rosetta _Version 3.X loop_ _Vendor _Address _Electronic_address 'Yang Shen, Oliver Lange, Frank Delaglio, et al.' . . stop_ loop_ _Task 'structure determination' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details 'with a Z axis gradient 1H/13C/15N triple resonance cryoprobe' 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 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_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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 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 0.00 internal direct . . . 1.000000000 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 CBCA(CO)NH' '3D HNCO' '3D 1H-15N NOESY' '3D HNCA' 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 GB98-T25I _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 1 1 THR C C 173.688 0.5 1 2 1 1 THR CA C 61.971 0.5 1 3 1 1 THR CB C 70.343 0.5 1 4 2 2 THR H H 7.964 0.008 1 5 2 2 THR HA H 4.338 0.05 1 6 2 2 THR C C 176.278 0.5 1 7 2 2 THR N N 128.406 0.031 1 8 3 3 TYR H H 8.369 0.015 1 9 3 3 TYR HA H 4.202 0.05 1 10 3 3 TYR C C 175.4 0.5 1 11 3 3 TYR CA C 58.072 0.035 1 12 3 3 TYR CB C 38.846 0.5 1 13 3 3 TYR N N 124.128 0.006 1 14 4 4 LYS H H 8.012 0.013 1 15 4 4 LYS HA H 4.113 0.05 1 16 4 4 LYS C C 175.956 0.5 1 17 4 4 LYS CA C 56.135 0.5 1 18 4 4 LYS CB C 32.758 0.5 1 19 4 4 LYS N N 123.685 0.021 1 20 5 5 LEU H H 7.929 0.016 1 21 5 5 LEU HA H 4.176 0.05 1 22 5 5 LEU C C 176.937 0.5 1 23 5 5 LEU CA C 55.52 0.22 1 24 5 5 LEU CB C 42.008 0.5 1 25 5 5 LEU N N 122.275 0.2 1 26 6 6 ILE H H 8.116 0.008 1 27 6 6 ILE HA H 4.215 0.05 1 28 6 6 ILE C C 176.732 0.5 1 29 6 6 ILE CA C 60.992 0.042 1 30 6 6 ILE CB C 38.612 0.5 1 31 6 6 ILE N N 123.581 0.032 1 32 7 7 LEU H H 8.034 0.006 1 33 7 7 LEU HA H 4.112 0.05 1 34 7 7 LEU C C 177.405 0.5 1 35 7 7 LEU CA C 55.541 0.225 1 36 7 7 LEU CB C 42.593 0.5 1 37 7 7 LEU N N 125.222 0.2 1 38 8 8 ASN H H 8.127 0.006 1 39 8 8 ASN HA H 4.202 0.05 1 40 8 8 ASN C C 174.463 0.5 1 41 8 8 ASN CA C 53.073 0.5 1 42 8 8 ASN CB C 38.788 0.5 1 43 8 8 ASN N N 118.212 0.01 1 44 9 9 LEU H H 8.204 0.009 1 45 9 9 LEU HA H 4.227 0.05 1 46 9 9 LEU C C 177.595 0.5 1 47 9 9 LEU CA C 58.609 0.5 1 48 9 9 LEU N N 122.727 0.011 1 49 10 10 LYS H H 7.952 0.002 1 50 10 10 LYS HA H 4.011 0.05 1 51 10 10 LYS N N 118.199 0.009 1 52 11 11 GLN H H 7.586 0.001 1 53 11 11 GLN HA H 3.984 0.05 1 54 11 11 GLN C C 179.161 0.5 1 55 11 11 GLN CA C 56.936 0.5 1 56 11 11 GLN CB C 29.889 0.5 1 57 11 11 GLN N N 117.6 0.2 1 58 12 12 ALA H H 8.285 0.005 1 59 12 12 ALA HA H 4.011 0.05 1 60 12 12 ALA C C 179.161 0.5 1 61 12 12 ALA CA C 56 0.5 1 62 12 12 ALA N N 122.858 0.022 1 63 13 13 LYS H H 8.086 0.004 1 64 13 13 LYS HA H 3.997 0.05 1 65 13 13 LYS C C 177.669 0.5 1 66 13 13 LYS CA C 59.502 0.5 1 67 13 13 LYS N N 116.783 0.125 1 68 14 14 GLU H H 7.533 0.008 1 69 14 14 GLU HA H 4.023 0.05 1 70 14 14 GLU C C 180.113 0.5 1 71 14 14 GLU CA C 58.755 0.5 1 72 14 14 GLU CB C 29.831 0.5 1 73 14 14 GLU N N 116.603 0.2 1 74 15 15 GLU H H 8.284 0.003 1 75 15 15 GLU HA H 4.036 0.05 1 76 15 15 GLU C C 178.283 0.5 1 77 15 15 GLU CA C 57.054 0.5 1 78 15 15 GLU CB C 29.948 0.5 1 79 15 15 GLU N N 119.346 0.037 1 80 16 16 ALA H H 8.338 0.023 1 81 16 16 ALA HA H 4.023 0.05 1 82 16 16 ALA CA C 55.228 0.5 1 83 16 16 ALA N N 122.07 0.003 1 84 18 18 LYS C C 178.327 0.5 1 85 18 18 LYS CA C 57.58 0.5 1 86 18 18 LYS CB C 32.465 0.5 1 87 19 19 GLU H H 8.187 0.017 1 88 19 19 GLU HA H 4.164 0.05 1 89 19 19 GLU C C 178.21 0.5 1 90 19 19 GLU CA C 57.816 0.237 1 91 19 19 GLU CB C 29.597 0.5 1 92 19 19 GLU N N 118.876 0.249 1 93 20 20 LEU H H 7.957 0.029 1 94 20 20 LEU HA H 4.1 0.05 1 95 20 20 LEU C C 178.825 0.5 1 96 20 20 LEU CA C 57.555 0.5 1 97 20 20 LEU N N 120.207 0.364 1 98 21 21 VAL H H 8.807 0.05 1 99 21 21 VAL C C 177.83 0.5 1 100 21 21 VAL N N 122.396 0.2 1 101 22 22 ASP H H 8.146 0.004 1 102 22 22 ASP HA H 4.19 0.05 1 103 22 22 ASP N N 122.142 0.014 1 104 23 23 ALA C C 177.615 0.5 1 105 24 24 GLY H H 8.015 0.05 1 106 24 24 GLY HA2 H 4.011 0.05 1 107 24 24 GLY HA3 H 4.011 0.05 1 108 24 24 GLY C C 174.273 0.5 1 109 24 24 GLY CA C 45.228 0.5 1 110 24 24 GLY N N 108.124 0.2 1 111 25 25 ILE H H 7.776 0.019 1 112 25 25 ILE HA H 3.972 0.05 1 113 25 25 ILE C C 175.81 0.5 1 114 25 25 ILE CA C 58.185 0.5 1 115 25 25 ILE N N 118.141 0.412 1 116 26 26 ALA H H 8.316 0.013 1 117 26 26 ALA HA H 4.087 0.05 1 118 26 26 ALA C C 177.683 0.5 1 119 26 26 ALA CA C 54.774 0.5 1 120 26 26 ALA CB C 18.824 0.5 1 121 26 26 ALA N N 127.54 0.2 1 122 27 27 GLU H H 8.188 0.006 1 123 27 27 GLU HA H 4.138 0.05 1 124 27 27 GLU C C 176.322 0.5 1 125 27 27 GLU CA C 57.116 0.5 1 126 27 27 GLU N N 120.829 0.001 1 127 28 28 LYS H H 8.018 0.011 1 128 28 28 LYS HA H 3.908 0.05 1 129 28 28 LYS C C 177.464 0.5 1 130 28 28 LYS N N 116.307 0.498 1 131 29 29 TYR H H 7.291 0.008 1 132 29 29 TYR C C 177.595 0.5 1 133 29 29 TYR CA C 59.629 0.5 1 134 29 29 TYR CB C 38.144 0.5 1 135 29 29 TYR N N 117.013 0.064 1 136 30 30 PHE H H 7.957 0.002 1 137 30 30 PHE HA H 4.087 0.05 1 138 30 30 PHE C C 177.083 0.5 1 139 30 30 PHE CA C 57.933 0.354 1 140 30 30 PHE CB C 45.052 0.5 1 141 30 30 PHE N N 118.973 0.125 1 142 31 31 LYS H H 7.863 0.014 1 143 31 31 LYS HA H 4.011 0.05 1 144 31 31 LYS C C 177.449 0.5 1 145 31 31 LYS CA C 58.843 0.5 1 146 31 31 LYS N N 118.711 0.2 1 147 32 32 LEU H H 7.297 0.011 1 148 32 32 LEU HA H 3.818 0.05 1 149 32 32 LEU CA C 57.112 0.5 1 150 32 32 LEU N N 117.926 0.216 1 151 33 33 ILE H H 7.709 0.019 1 152 33 33 ILE HA H 3.985 0.05 1 153 33 33 ILE CA C 61.814 0.5 1 154 33 33 ILE N N 118.783 0.2 1 155 35 35 ASN C C 175.4 0.5 1 156 35 35 ASN CA C 52.286 0.5 1 157 35 35 ASN CB C 38.905 0.5 1 158 36 36 ALA H H 7.292 0.007 1 159 36 36 ALA HA H 4.957 0.05 1 160 36 36 ALA CA C 53.501 0.5 1 161 36 36 ALA N N 124.207 0.2 1 162 37 37 LYS C C 176.761 0.5 1 163 37 37 LYS CA C 56.292 0.5 1 164 38 38 THR H H 7.273 0.006 1 165 38 38 THR HA H 4.407 0.05 1 166 38 38 THR C C 174.112 0.5 1 167 38 38 THR N N 106.253 0.2 1 168 39 39 VAL H H 8.821 0.007 1 169 39 39 VAL HA H 3.972 0.05 1 170 39 39 VAL C C 176.527 0.5 1 171 39 39 VAL CA C 67.551 0.5 1 172 39 39 VAL N N 122.396 0.2 1 173 40 40 GLU H H 8.596 0.008 1 174 40 40 GLU HA H 3.921 0.05 1 175 40 40 GLU C C 179.574 0.5 1 176 40 40 GLU CA C 60.094 0.14 1 177 40 40 GLU N N 117.771 0.123 1 178 41 41 GLY H H 7.945 0.011 1 179 41 41 GLY HA2 H 3.767 0.05 1 180 41 41 GLY HA3 H 3.767 0.05 1 181 41 41 GLY C C 176.264 0.5 1 182 41 41 GLY CA C 45.579 0.5 1 183 41 41 GLY N N 108.656 0.123 1 184 42 42 VAL H H 7.809 0.043 1 185 42 42 VAL C C 177.273 0.5 1 186 42 42 VAL CA C 66.732 0.5 1 187 42 42 VAL N N 121.716 0.006 1 188 43 43 TRP H H 7.498 0.012 1 189 43 43 TRP HA H 3.947 0.05 1 190 43 43 TRP HE1 H 9.899 0.05 1 191 43 43 TRP C C 178.781 0.5 1 192 43 43 TRP CA C 59.604 0.5 1 193 43 43 TRP N N 118.909 0.2 1 194 43 43 TRP NE1 N 128.006 0.2 1 195 44 44 THR H H 8.157 0.005 1 196 44 44 THR HA H 3.985 0.05 1 197 44 44 THR C C 177.639 0.5 1 198 44 44 THR CA C 66.629 0.5 1 199 44 44 THR N N 116.154 0.018 1 200 45 45 TYR H H 8.066 0.005 1 201 45 45 TYR HA H 4.228 0.05 1 202 45 45 TYR N N 121.63 0.03 1 203 46 46 LYS H H 8.422 0.05 1 204 46 46 LYS CA C 59.619 0.5 1 205 46 46 LYS N N 119.502 0.2 1 206 47 47 ASP H H 7.446 0.002 1 207 47 47 ASP HA H 4.011 0.05 1 208 47 47 ASP C C 174.917 0.5 1 209 47 47 ASP N N 117.441 0.2 1 210 48 48 GLU H H 7.718 0.003 1 211 48 48 GLU HA H 3.959 0.05 1 212 48 48 GLU CA C 59.897 0.5 1 213 48 48 GLU N N 121.387 0.2 1 214 50 50 LYS C C 176.922 0.5 1 215 51 51 THR H H 7.51 0.007 1 216 51 51 THR HA H 4.164 0.05 1 217 51 51 THR C C 175.429 0.5 1 218 51 51 THR N N 110.556 0.097 1 219 52 52 PHE H H 7.574 0.012 1 220 52 52 PHE HA H 3.742 0.05 1 221 52 52 PHE C C 177.914 0.5 1 222 52 52 PHE N N 121.424 0.479 1 223 53 53 THR H H 7.897 0.012 1 224 53 53 THR C C 177.639 0.5 1 225 53 53 THR N N 114.075 0.202 1 226 54 54 VAL H H 8.069 0.008 1 227 54 54 VAL HA H 4.241 0.05 1 228 54 54 VAL C C 179.601 0.5 1 229 54 54 VAL CA C 62.668 0.064 1 230 54 54 VAL CB C 32.816 0.5 1 231 54 54 VAL N N 122.414 0.2 1 232 55 55 THR H H 8.189 0.009 1 233 55 55 THR HA H 4.126 0.05 1 234 55 55 THR C C 173.658 0.5 1 235 55 55 THR CA C 61.819 0.093 1 236 55 55 THR CB C 70.154 0.5 1 237 55 55 THR N N 118.343 0.2 1 238 56 56 GLU H H 7.964 0.006 1 239 56 56 GLU HA H 4.33 0.05 1 240 56 56 GLU N N 128.422 0.2 1 stop_ save_