data_27952 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific assignments of the P. falciparum PFE0660w J-domain ; _BMRB_accession_number 27952 _BMRB_flat_file_name bmr27952.str _Entry_type original _Submission_date 2019-06-21 _Accession_date 2019-06-21 _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 Vakonakis Ioannis . . 2 Day Jemma . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 59 "13C chemical shifts" 123 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-05 update BMRB 'update entry citation' 2019-09-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27953 PFE0055c stop_ _Original_release_date 2019-06-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Plasmodium falciparum Hsp70-x chaperone assists the heat stress response of the malaria parasite ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31690116 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Day Jemma . . 2 Passecker Armin . . 3 Beck Hans-Peter . . 4 Vakonakis Ioannis . . stop_ _Journal_abbreviation 'FASEB J.' _Journal_name_full 'FASEB journal : official publication of the Federation of American Societies for Experimental Biology' _Journal_volume 33 _Journal_issue 12 _Journal_ISSN 1530-6860 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14611 _Page_last 14624 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PFA0660w _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label J-domain $PFA0660w-J stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function Co-chaperone stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PFA0660w-J _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PFA0660w-J _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GPMDYYTLLGVDKGCSEDDL RRAYLKLAMKWHPDKHVNKG SKVEAEEKFKNICEAYSVLS DNEKRVKYDL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 MET 4 ASP 5 TYR 6 TYR 7 THR 8 LEU 9 LEU 10 GLY 11 VAL 12 ASP 13 LYS 14 GLY 15 CYS 16 SER 17 GLU 18 ASP 19 ASP 20 LEU 21 ARG 22 ARG 23 ALA 24 TYR 25 LEU 26 LYS 27 LEU 28 ALA 29 MET 30 LYS 31 TRP 32 HIS 33 PRO 34 ASP 35 LYS 36 HIS 37 VAL 38 ASN 39 LYS 40 GLY 41 SER 42 LYS 43 VAL 44 GLU 45 ALA 46 GLU 47 GLU 48 LYS 49 PHE 50 LYS 51 ASN 52 ILE 53 CYS 54 GLU 55 ALA 56 TYR 57 SER 58 VAL 59 LEU 60 SER 61 ASP 62 ASN 63 GLU 64 LYS 65 ARG 66 VAL 67 LYS 68 TYR 69 ASP 70 LEU 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 UNP Q8I2E1 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $PFA0660w-J 'Plasmodium falciparum' 5833 Eukaryota . Plasmodium falciparum 3D7 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 $PFA0660w-J 'recombinant technology' . Escherichia coli BL21(DE3) pFLOAT 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 $PFA0660w-J 0.5 mM '[U-98% 13C; U-98% 15N]' D2O 5 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' DSS 0.05 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details 'Oxford Instruments 750 supercon magnet, Bruker Avance-III console, TCI 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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' 0.38 . M pH 7.4 . pH pressure 1 . atm temperature 273 . 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_ _Software_label $TOPSPIN $NMRPipe $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' 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 J-domain _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 3 3 MET CA C 58.7325 0.2 1 2 3 3 MET CB C 35.3035 0.2 1 3 4 4 ASP H H 8.26333 0.02 1 4 4 4 ASP CA C 52.919 0.2 1 5 4 4 ASP CB C 42.0007 0.2 1 6 4 4 ASP N N 119.294 0.2 1 7 5 5 TYR H H 8.0805 0.02 1 8 5 5 TYR CA C 58.2617 0.2 1 9 5 5 TYR CB C 37.905 0.2 1 10 5 5 TYR N N 120.157 0.2 1 11 6 6 TYR H H 7.66029 0.02 1 12 6 6 TYR CA C 62.3577 0.2 1 13 6 6 TYR CB C 36.5553 0.2 1 14 6 6 TYR N N 116.25 0.2 1 15 7 7 THR H H 8.19486 0.02 1 16 7 7 THR CA C 66.193 0.2 1 17 7 7 THR CB C 68.3167 0.2 1 18 7 7 THR N N 116.4 0.2 1 19 8 8 LEU H H 8.11429 0.02 1 20 8 8 LEU CA C 58.3057 0.2 1 21 8 8 LEU CB C 42.501 0.2 1 22 8 8 LEU N N 122.797 0.2 1 23 9 9 LEU H H 7.1835 0.02 1 24 9 9 LEU CA C 54.7813 0.2 1 25 9 9 LEU CB C 42.9873 0.2 1 26 9 9 LEU N N 114.273 0.2 1 27 10 10 GLY H H 8.006 0.02 1 28 10 10 GLY CA C 46.621 0.2 1 29 10 10 GLY N N 108.341 0.2 1 30 14 14 GLY CA C 46.6165 0.2 1 31 15 15 CYS H H 7.8428 0.02 1 32 15 15 CYS CA C 58.728 0.2 1 33 15 15 CYS CB C 35.307 0.2 1 34 15 15 CYS N N 111.357 0.2 1 35 16 16 SER H H 9.33282 0.02 1 36 16 16 SER CA C 57.2965 0.2 1 37 16 16 SER CB C 66.0165 0.2 1 38 16 16 SER N N 119.258 0.2 1 39 17 17 GLU H H 9.16314 0.02 1 40 17 17 GLU CA C 60.227 0.2 1 41 17 17 GLU CB C 29.4667 0.2 1 42 17 17 GLU N N 121.132 0.2 1 43 18 18 ASP H H 8.452 0.02 1 44 18 18 ASP CA C 57.539 0.2 1 45 18 18 ASP CB C 41.2085 0.2 1 46 18 18 ASP N N 119.434 0.2 1 47 19 19 ASP H H 8.0406 0.02 1 48 19 19 ASP CA C 57.519 0.2 1 49 19 19 ASP CB C 40.803 0.2 1 50 19 19 ASP N N 121.101 0.2 1 51 20 20 LEU H H 8.2275 0.02 1 52 20 20 LEU CA C 58.487 0.2 1 53 20 20 LEU CB C 42.6427 0.2 1 54 20 20 LEU N N 121.979 0.2 1 55 21 21 ARG H H 8.14514 0.02 1 56 21 21 ARG CA C 60.0145 0.2 1 57 21 21 ARG CB C 30.2005 0.2 1 58 21 21 ARG N N 118.867 0.2 1 59 22 22 ARG H H 8.248 0.02 1 60 22 22 ARG CA C 60.1027 0.2 1 61 22 22 ARG CB C 30.6117 0.2 1 62 22 22 ARG N N 117.288 0.2 1 63 23 23 ALA H H 7.87743 0.02 1 64 23 23 ALA CA C 55.3183 0.2 1 65 23 23 ALA CB C 18.9747 0.2 1 66 23 23 ALA N N 122.166 0.2 1 67 24 24 TYR H H 8.34357 0.02 1 68 24 24 TYR CA C 61.123 0.2 1 69 24 24 TYR CB C 38.6867 0.2 1 70 24 24 TYR N N 118.267 0.2 1 71 25 25 LEU H H 8.47643 0.02 1 72 25 25 LEU CA C 57.8633 0.2 1 73 25 25 LEU CB C 41.6977 0.2 1 74 25 25 LEU N N 118.658 0.2 1 75 26 26 LYS H H 7.61129 0.02 1 76 26 26 LYS CA C 59.5247 0.2 1 77 26 26 LYS CB C 32.6463 0.2 1 78 26 26 LYS N N 117.932 0.2 1 79 27 27 LEU H H 7.824 0.02 1 80 27 27 LEU CA C 57.618 0.2 1 81 27 27 LEU CB C 42.6373 0.2 1 82 27 27 LEU N N 120.556 0.2 1 83 28 28 ALA H H 9.26186 0.02 1 84 28 28 ALA CA C 55.3783 0.2 1 85 28 28 ALA CB C 17.3897 0.2 1 86 28 28 ALA N N 123.174 0.2 1 87 29 29 MET H H 7.48367 0.02 1 88 29 29 MET CA C 57.767 0.2 1 89 29 29 MET CB C 32.3963 0.2 1 90 29 29 MET N N 113.358 0.2 1 91 30 30 LYS H H 7.25333 0.02 1 92 30 30 LYS CA C 58.4583 0.2 1 93 30 30 LYS CB C 33.577 0.2 1 94 30 30 LYS N N 118.013 0.2 1 95 31 31 TRP H H 8.026 0.02 1 96 31 31 TRP CA C 56.579 0.2 1 97 31 31 TRP CB C 30.3867 0.2 1 98 31 31 TRP N N 116.56 0.2 1 99 32 32 HIS H H 7.31283 0.02 1 100 32 32 HIS CB C 31.206 0.2 1 101 32 32 HIS N N 121.218 0.2 1 102 33 33 PRO CA C 65.579 0.2 1 103 33 33 PRO CB C 32.019 0.2 1 104 34 34 ASP H H 10.6804 0.02 1 105 34 34 ASP CA C 57.117 0.2 1 106 34 34 ASP CB C 39.8693 0.2 1 107 34 34 ASP N N 121.56 0.2 1 108 35 35 LYS H H 8.18086 0.02 1 109 35 35 LYS CA C 56.02 0.2 1 110 35 35 LYS CB C 32.164 0.2 1 111 35 35 LYS N N 116.689 0.2 1 112 36 36 HIS H H 7.68183 0.02 1 113 36 36 HIS CA C 56.6107 0.2 1 114 36 36 HIS CB C 32.9007 0.2 1 115 36 36 HIS N N 118.515 0.2 1 116 37 37 VAL H H 7.38257 0.02 1 117 37 37 VAL CA C 64.2546 0.2 1 118 37 37 VAL CB C 32.086 0.2 1 119 37 37 VAL N N 119.461 0.2 1 120 38 38 ASN H H 8.60694 0.02 1 121 38 38 ASN CA C 53.65 0.2 1 122 38 38 ASN CB C 38.454 0.2 1 123 38 38 ASN N N 118.917 0.2 1 124 40 40 GLY CA C 46.54 0.2 1 125 41 41 SER H H 7.7632 0.02 1 126 41 41 SER CA C 58.468 0.2 1 127 41 41 SER CB C 62.6263 0.2 1 128 41 41 SER N N 112.685 0.2 1 129 42 42 LYS H H 7.89329 0.02 1 130 42 42 LYS CA C 61.0397 0.2 1 131 42 42 LYS CB C 32.8283 0.2 1 132 42 42 LYS N N 123.941 0.2 1 133 43 43 VAL H H 8.05914 0.02 1 134 43 43 VAL CA C 66.3637 0.2 1 135 43 43 VAL CB C 31.6103 0.2 1 136 43 43 VAL N N 118.842 0.2 1 137 44 44 GLU H H 8.07757 0.02 1 138 44 44 GLU CA C 58.9977 0.2 1 139 44 44 GLU CB C 29.6153 0.2 1 140 44 44 GLU N N 121.961 0.2 1 141 45 45 ALA H H 8.55771 0.02 1 142 45 45 ALA CA C 55.295 0.2 1 143 45 45 ALA CB C 17.987 0.2 1 144 45 45 ALA N N 120.987 0.2 1 145 46 46 GLU H H 8.26686 0.02 1 146 46 46 GLU CA C 59.9337 0.2 1 147 46 46 GLU CB C 29.6455 0.2 1 148 46 46 GLU N N 117.784 0.2 1 149 47 47 GLU H H 7.556 0.02 1 150 47 47 GLU CA C 59.212 0.2 1 151 47 47 GLU CB C 29.623 0.2 1 152 47 47 GLU N N 119.42 0.2 1 153 48 48 LYS H H 8.11517 0.02 1 154 48 48 LYS CA C 58.117 0.2 1 155 48 48 LYS CB C 31.974 0.2 1 156 48 48 LYS N N 119.323 0.2 1 157 49 49 PHE H H 8.4038 0.02 1 158 49 49 PHE CB C 44.94 0.2 1 159 49 49 PHE N N 110.079 0.2 1 160 50 50 LYS CA C 60.0805 0.2 1 161 50 50 LYS CB C 32.066 0.2 1 162 51 51 ASN H H 7.81429 0.02 1 163 51 51 ASN CA C 56.162 0.2 1 164 51 51 ASN CB C 38.2273 0.2 1 165 51 51 ASN N N 118.18 0.2 1 166 52 52 ILE H H 8.509 0.02 1 167 52 52 ILE CA C 65.5383 0.2 1 168 52 52 ILE CB C 38.399 0.2 1 169 52 52 ILE N N 121.842 0.2 1 170 53 53 CYS H H 8.15088 0.02 1 171 53 53 CYS CA C 64.2177 0.2 1 172 53 53 CYS CB C 26.633 0.2 1 173 53 53 CYS N N 118.103 0.2 1 174 54 54 GLU H H 8.08586 0.02 1 175 54 54 GLU CA C 59.4047 0.2 1 176 54 54 GLU CB C 29.481 0.2 1 177 54 54 GLU N N 122.661 0.2 1 178 55 55 ALA H H 7.87986 0.02 1 179 55 55 ALA CA C 54.3303 0.2 1 180 55 55 ALA CB C 19.1247 0.2 1 181 55 55 ALA N N 120.571 0.2 1 182 56 56 TYR H H 8.15086 0.02 1 183 56 56 TYR CA C 61.4505 0.2 1 184 56 56 TYR CB C 39.2923 0.2 1 185 56 56 TYR N N 115.61 0.2 1 186 57 57 SER H H 8.134 0.02 1 187 57 57 SER CA C 61.7473 0.2 1 188 57 57 SER CB C 62.6563 0.2 1 189 57 57 SER N N 116.796 0.2 1 190 58 58 VAL H H 7.26729 0.02 1 191 58 58 VAL CA C 65.7597 0.2 1 192 58 58 VAL CB C 31.7895 0.2 1 193 58 58 VAL N N 119.623 0.2 1 194 59 59 LEU H H 7.587 0.02 1 195 59 59 LEU CA C 56.7933 0.2 1 196 59 59 LEU CB C 42.2823 0.2 1 197 59 59 LEU N N 113.246 0.2 1 198 60 60 SER H H 7.76586 0.02 1 199 60 60 SER CA C 59.2327 0.2 1 200 60 60 SER CB C 63.281 0.2 1 201 60 60 SER N N 110.298 0.2 1 202 61 61 ASP H H 7.21371 0.02 1 203 61 61 ASP CA C 53.122 0.2 1 204 61 61 ASP CB C 42.34 0.2 1 205 61 61 ASP N N 123.862 0.2 1 206 62 62 ASN H H 8.791 0.02 1 207 62 62 ASN CA C 56.8613 0.2 1 208 62 62 ASN CB C 38.9387 0.2 1 209 62 62 ASN N N 123.083 0.2 1 210 63 63 GLU H H 8.151 0.02 1 211 63 63 GLU CA C 58.877 0.2 1 212 63 63 GLU CB C 29.7033 0.2 1 213 63 63 GLU N N 117.569 0.2 1 214 64 64 LYS H H 7.93583 0.02 1 215 64 64 LYS CA C 58.7377 0.2 1 216 64 64 LYS CB C 33.0127 0.2 1 217 64 64 LYS N N 119.673 0.2 1 218 65 65 ARG H H 8.82357 0.02 1 219 65 65 ARG CA C 59.4737 0.2 1 220 65 65 ARG CB C 30.236 0.2 1 221 65 65 ARG N N 122.492 0.2 1 222 66 66 VAL H H 7.763 0.02 1 223 66 66 VAL CA C 64.8283 0.2 1 224 66 66 VAL CB C 31.947 0.2 1 225 66 66 VAL N N 116.778 0.2 1 226 67 67 LYS H H 7.33157 0.02 1 227 67 67 LYS CA C 57.6717 0.2 1 228 67 67 LYS CB C 32.912 0.2 1 229 67 67 LYS N N 119.315 0.2 1 230 68 68 TYR H H 8.13486 0.02 1 231 68 68 TYR CA C 56.1167 0.2 1 232 68 68 TYR CB C 40.436 0.2 1 233 68 68 TYR N N 121.41 0.2 1 234 69 69 ASP H H 7.67598 0.02 1 235 69 69 ASP CA C 55.4717 0.2 1 236 69 69 ASP CB C 42.0513 0.2 1 237 69 69 ASP N N 127.538 0.2 1 238 70 70 LEU H H 7.34671 0.02 1 239 70 70 LEU CA C 57.486 0.2 1 240 70 70 LEU CB C 43.289 0.2 1 241 70 70 LEU N N 126.697 0.2 1 stop_ save_