data_27465 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sensory rhodopsin II has distinct fast internal motion and residual conformational entropy ; _BMRB_accession_number 27465 _BMRB_flat_file_name bmr27465.str _Entry_type original _Submission_date 2018-04-23 _Accession_date 2018-04-23 _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 O'Brien Evan S . 2 Stetz Matthew A. . 3 Lin Danny W. . 4 Wand Joshua . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "order parameters" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-21 update BMRB 'update entry citation' 2020-04-07 original author 'original release' stop_ _Original_release_date 2018-04-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Membrane Proteins Have Distinct Fast Internal Motion and Residual Conformational Entropy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32277554 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 O'Brien Evan S. . 2 Fuglestad Brian . . 3 Lessen Henry J. . 4 Stetz Matthew A. . 5 Lin Danny W. . 6 Marques Bryan S. . 7 Gupta Kushol . . 8 Fleming Karen G. . 9 Wand 'A Joshua' J. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 59 _Journal_issue 27 _Journal_ISSN 1521-3773 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11108 _Page_last 11114 _Year 2020 _Details . loop_ _Keyword 'G-protein coupled receptor' 'NMR spectroscopy' 'membrane proteins' 'protein dynamics' 'sensory rhodopsin' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pSRII_retinal _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pSRII $pSRII cofactor $entity_RET 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_pSRII _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pSRII _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 245 _Mol_residue_sequence ; MVGLTTLFWLGAIGMLVGTL AFAWAGRDAGSGERRYYVTL VGISGIAAVAYVVMALGVGW VPVAERTVFAPRYIDWILTT PLIVYFLGLLAGLDSREFGI VITLNTVVMLAGFAGAMVPG IERYALFGMGAVAFLGLVYY LVGPMTESASQRSSGIKSLY VRLRNLTVILWAIYPFIWLL GPPGVALLTPTVDVALIVYL DLVTXVGFGFIALDAAATLR AEHGESLAGVDTDAPAVADH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 GLY 4 LEU 5 THR 6 THR 7 LEU 8 PHE 9 TRP 10 LEU 11 GLY 12 ALA 13 ILE 14 GLY 15 MET 16 LEU 17 VAL 18 GLY 19 THR 20 LEU 21 ALA 22 PHE 23 ALA 24 TRP 25 ALA 26 GLY 27 ARG 28 ASP 29 ALA 30 GLY 31 SER 32 GLY 33 GLU 34 ARG 35 ARG 36 TYR 37 TYR 38 VAL 39 THR 40 LEU 41 VAL 42 GLY 43 ILE 44 SER 45 GLY 46 ILE 47 ALA 48 ALA 49 VAL 50 ALA 51 TYR 52 VAL 53 VAL 54 MET 55 ALA 56 LEU 57 GLY 58 VAL 59 GLY 60 TRP 61 VAL 62 PRO 63 VAL 64 ALA 65 GLU 66 ARG 67 THR 68 VAL 69 PHE 70 ALA 71 PRO 72 ARG 73 TYR 74 ILE 75 ASP 76 TRP 77 ILE 78 LEU 79 THR 80 THR 81 PRO 82 LEU 83 ILE 84 VAL 85 TYR 86 PHE 87 LEU 88 GLY 89 LEU 90 LEU 91 ALA 92 GLY 93 LEU 94 ASP 95 SER 96 ARG 97 GLU 98 PHE 99 GLY 100 ILE 101 VAL 102 ILE 103 THR 104 LEU 105 ASN 106 THR 107 VAL 108 VAL 109 MET 110 LEU 111 ALA 112 GLY 113 PHE 114 ALA 115 GLY 116 ALA 117 MET 118 VAL 119 PRO 120 GLY 121 ILE 122 GLU 123 ARG 124 TYR 125 ALA 126 LEU 127 PHE 128 GLY 129 MET 130 GLY 131 ALA 132 VAL 133 ALA 134 PHE 135 LEU 136 GLY 137 LEU 138 VAL 139 TYR 140 TYR 141 LEU 142 VAL 143 GLY 144 PRO 145 MET 146 THR 147 GLU 148 SER 149 ALA 150 SER 151 GLN 152 ARG 153 SER 154 SER 155 GLY 156 ILE 157 LYS 158 SER 159 LEU 160 TYR 161 VAL 162 ARG 163 LEU 164 ARG 165 ASN 166 LEU 167 THR 168 VAL 169 ILE 170 LEU 171 TRP 172 ALA 173 ILE 174 TYR 175 PRO 176 PHE 177 ILE 178 TRP 179 LEU 180 LEU 181 GLY 182 PRO 183 PRO 184 GLY 185 VAL 186 ALA 187 LEU 188 LEU 189 THR 190 PRO 191 THR 192 VAL 193 ASP 194 VAL 195 ALA 196 LEU 197 ILE 198 VAL 199 TYR 200 LEU 201 ASP 202 LEU 203 VAL 204 THR 205 X 206 VAL 207 GLY 208 PHE 209 GLY 210 PHE 211 ILE 212 ALA 213 LEU 214 ASP 215 ALA 216 ALA 217 ALA 218 THR 219 LEU 220 ARG 221 ALA 222 GLU 223 HIS 224 GLY 225 GLU 226 SER 227 LEU 228 ALA 229 GLY 230 VAL 231 ASP 232 THR 233 ASP 234 ALA 235 PRO 236 ALA 237 VAL 238 ALA 239 ASP 240 HIS 241 HIS 242 HIS 243 HIS 244 HIS 245 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 PDB 1H68 pSRII . . . . . PDB 2KSY pSRII . . . . . stop_ save_ ############# # Ligands # ############# save_RET _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_RET (RETINAL)" _BMRB_code RET _PDB_code RET _Molecular_mass 284.436 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? O1 O1 O . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H163 H163 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H173 H173 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H203 H203 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C6 ? ? SING C1 C16 ? ? SING C1 C17 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? DOUB C5 C6 ? ? SING C5 C18 ? ? SING C6 C7 ? ? DOUB C7 C8 ? ? SING C7 H7 ? ? SING C8 C9 ? ? SING C8 H8 ? ? DOUB C9 C10 ? ? SING C9 C19 ? ? SING C10 C11 ? ? SING C10 H10 ? ? DOUB C11 C12 ? ? SING C11 H11 ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C13 C14 ? ? SING C13 C20 ? ? SING C14 C15 ? ? SING C14 H14 ? ? DOUB C15 O1 ? ? SING C15 H15 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C16 H163 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C17 H173 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C20 H203 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pSRII 'Natronomonas pharaonis' 2257 Archaea . Natronomonas pharaonis 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 $pSRII 'recombinant technology' . Escherichia coli . pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details ; 0.4 mM retinal-bound pSRII in ~4% d26-DHPC micelles with 50 mM sodium phosphate, 50 mM NaCl, 0.02% sodium azide at pH 6.0. pSRII was grown with uniform 15N labeling and incorporates ~75% deuterium labeling in the context of uniform ILVM methyl 13CH3 labeling as described in text. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pSRII 0.4 mM '[U-100% 15N; U-75% 2H; U-100% 13CH3 ILVM]' $entity_RET 0.4 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' DHPC 4 '% w/v' '[U-100% 2H aliphatic]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_SQ_1H-13C_CRLX_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'SQ 1H-13C CRLX' _Sample_label $sample_1 save_ save_MQ_1H-13C_CRLX_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'MQ 1H-13C CRLX' _Sample_label $sample_1 save_ save_15N_TROSY_T1_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TROSY T1' _Sample_label $sample_1 save_ save_15N_TROSY_T1rho_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TROSY T1rho' _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 pH 6 . pH pressure 1 . atm temperature 323 . K stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample_1 $sample_1 $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name pSRII _Tau_e_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 1 MET CE . 0.034 0.005 . . . . . . . . . . . . 2 VAL CG1 . 0.097 0.008 . . . . . . . . . . . . 2 VAL CG2 . 0.111 0.013 . . . . . . . . . . . . 4 LEU CD1 . 0.206 0.044 . . . . . . . . . . . . 4 LEU CD2 . 0.203 0.011 . . . . . . . . . . . . 7 LEU CD2 . 0.302 0.024 . . . . . . . . . . . . 10 LEU CD1 . 0.168 0.013 . . . . . . . . . . . . 13 ILE CD1 . 0.300 0.016 . . . . . . . . . . . . 16 LEU CD1 . 0.169 0.014 . . . . . . . . . . . . 20 LEU CD1 . 0.288 0.025 . . . . . . . . . . . . 38 VAL CG1 . 0.388 0.022 . . . . . . . . . . . . 38 VAL CG2 . 0.414 0.042 . . . . . . . . . . . . 40 LEU CD2 . 0.438 0.098 . . . . . . . . . . . . 46 ILE CD1 . 0.461 0.050 . . . . . . . . . . . . 49 VAL CG2 . 0.684 0.057 . . . . . . . . . . . . 53 VAL CG1 . 0.491 0.051 . . . . . . . . . . . . 53 VAL CG2 . 0.471 0.042 . . . . . . . . . . . . 56 LEU CD1 . 0.157 0.020 . . . . . . . . . . . . 56 LEU CD2 . 0.506 0.069 . . . . . . . . . . . . 58 VAL CG1 . 0.540 0.048 . . . . . . . . . . . . 58 VAL CG2 . 0.607 0.033 . . . . . . . . . . . . 61 VAL CG1 . 0.410 0.050 . . . . . . . . . . . . 63 VAL CG1 . 0.446 0.031 . . . . . . . . . . . . 63 VAL CG2 . 0.537 0.046 . . . . . . . . . . . . 68 VAL CG1 . 0.604 0.054 . . . . . . . . . . . . 74 ILE CD1 . 0.310 0.016 . . . . . . . . . . . . 77 ILE CD1 . 0.557 0.033 . . . . . . . . . . . . 78 LEU CD1 . 0.566 0.060 . . . . . . . . . . . . 78 LEU CD2 . 0.426 0.048 . . . . . . . . . . . . 84 VAL CG1 . 0.502 0.054 . . . . . . . . . . . . 84 VAL CG2 . 0.483 0.046 . . . . . . . . . . . . 87 LEU CD1 . 0.501 0.036 . . . . . . . . . . . . 89 LEU CD1 . 0.361 0.031 . . . . . . . . . . . . 89 LEU CD2 . 0.379 0.041 . . . . . . . . . . . . 90 LEU CD1 . 0.294 0.035 . . . . . . . . . . . . 90 LEU CD2 . 0.331 0.050 . . . . . . . . . . . . 93 LEU CD1 . 0.335 0.050 . . . . . . . . . . . . 93 LEU CD2 . 0.316 0.058 . . . . . . . . . . . . 100 ILE CD1 . 0.378 0.022 . . . . . . . . . . . . 101 VAL CG1 . 0.178 0.018 . . . . . . . . . . . . 101 VAL CG2 . 0.181 0.025 . . . . . . . . . . . . 102 ILE CD1 . 0.170 0.010 . . . . . . . . . . . . 107 VAL CG1 . 0.707 0.051 . . . . . . . . . . . . 109 MET CE . 0.680 0.099 . . . . . . . . . . . . 117 MET CE . 0.172 0.008 . . . . . . . . . . . . 118 VAL CG1 . 0.526 0.062 . . . . . . . . . . . . 121 ILE CD1 . 0.190 0.010 . . . . . . . . . . . . 129 MET CE . 0.068 0.004 . . . . . . . . . . . . 135 LEU CD1 . 0.320 0.023 . . . . . . . . . . . . 137 LEU CD1 . 0.370 0.054 . . . . . . . . . . . . 137 LEU CD2 . 0.321 0.072 . . . . . . . . . . . . 138 VAL CG1 . 0.552 0.068 . . . . . . . . . . . . 138 VAL CG2 . 0.616 0.050 . . . . . . . . . . . . 141 LEU CD1 . 0.298 0.046 . . . . . . . . . . . . 141 LEU CD2 . 0.186 0.010 . . . . . . . . . . . . 142 VAL CG2 . 0.342 0.041 . . . . . . . . . . . . 145 MET CE . 0.378 0.051 . . . . . . . . . . . . 156 ILE CD1 . 0.211 0.012 . . . . . . . . . . . . 161 VAL CG1 . 0.567 0.060 . . . . . . . . . . . . 161 VAL CG2 . 0.514 0.049 . . . . . . . . . . . . 163 LEU CD2 . 0.457 0.078 . . . . . . . . . . . . 166 LEU CD2 . 0.213 0.038 . . . . . . . . . . . . 166 LEU CD1 . 0.336 0.028 . . . . . . . . . . . . 168 VAL CG1 . 0.505 0.040 . . . . . . . . . . . . 170 LEU CD2 . 0.161 0.014 . . . . . . . . . . . . 173 ILE CD1 . 0.299 0.016 . . . . . . . . . . . . 177 ILE CD1 . 0.218 0.017 . . . . . . . . . . . . 179 LEU CD1 . 0.214 0.020 . . . . . . . . . . . . 179 LEU CD2 . 0.198 0.020 . . . . . . . . . . . . 185 VAL CG1 . 0.369 0.025 . . . . . . . . . . . . 185 VAL CG2 . 0.347 0.075 . . . . . . . . . . . . 187 LEU CD1 . 0.186 0.010 . . . . . . . . . . . . 187 LEU CD2 . 0.132 0.011 . . . . . . . . . . . . 188 LEU CD2 . 0.539 0.081 . . . . . . . . . . . . 192 VAL CG2 . 0.665 0.047 . . . . . . . . . . . . 196 LEU CD1 . 0.408 0.041 . . . . . . . . . . . . 196 LEU CD2 . 0.433 0.080 . . . . . . . . . . . . 197 ILE CD1 . 0.137 0.018 . . . . . . . . . . . . 198 VAL CG1 . 0.460 0.045 . . . . . . . . . . . . 200 LEU CD1 . 0.484 0.092 . . . . . . . . . . . . 202 LEU CD2 . 0.440 0.054 . . . . . . . . . . . . 203 VAL CG1 . 0.492 0.066 . . . . . . . . . . . . 203 VAL CG2 . 0.492 0.045 . . . . . . . . . . . . 206 VAL CG1 . 0.619 0.094 . . . . . . . . . . . . 211 ILE CD1 . 0.449 0.029 . . . . . . . . . . . . 213 LEU CD1 . 0.264 0.020 . . . . . . . . . . . . 213 LEU CD2 . 0.227 0.024 . . . . . . . . . . . . 219 LEU CD2 . 0.209 0.024 . . . . . . . . . . . . 230 VAL CG1 . 0.023 0.003 . . . . . . . . . . . . 237 VAL CG1 . 0.022 0.003 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_