data_27038 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Alanine chemical shifts of the C-terminal dimerization domain (residues 511-624) of HtpG, the Hsp90 from Escherichia coli. Northeast Structural Genomics Consortium Target ER697C. ; _BMRB_accession_number 27038 _BMRB_flat_file_name bmr27038.str _Entry_type original _Submission_date 2017-02-24 _Accession_date 2017-02-24 _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 Ramelot Theresa A. . 2 Pederson Kari . . 3 Wang Huang . . 4 Maglaqui Melissa . . 5 Mao Lei . . 6 Xiao Rong A. . 7 Acton Thomas B. . 8 Everett John K. . 9 Prestegard James H. . 10 Montelione Gaetano T. . 11 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 36 "13C chemical shifts" 36 "15N chemical shifts" 12 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-30 update BMRB 'update entry citation' 2017-06-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27037 'N-terminal domain (residues 1-215) of HtpG' stop_ _Original_release_date 2017-02-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR characterization of HtpG, the E. coli Hsp90, using sparse labeling with (13)C-methyl alanine ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28653216 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pederson Kari . . 2 Chalmers Gordon R. . 3 Gao Qi . . 4 Elnatan Daniel . . 5 Ramelot Theresa A. . 6 Ma Li-Chung C. . 7 Montelione Gaetano T. . 8 Kennedy Michael A. . 9 Agard David A. . 10 Prestegard James H. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 68 _Journal_issue 3 _Journal_ISSN 1573-5001 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 225 _Page_last 236 _Year 2017 _Details . loop_ _Keyword Hsp90 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CTD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CTD $CTD 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_CTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CTD _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function Hsp90 chaperone stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MFIDRVKALLGERVKDVRLT HRLTDTPAIVSTDADEMSTQ MAKLFAAAGQKVPEVKYIFE LNPDHVLVKRAADTEDEAKF SEWVELLLDQALLAERGTLE DPNLFIRRMNQLLVS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 511 PHE 3 512 ILE 4 513 ASP 5 514 ARG 6 515 VAL 7 516 LYS 8 517 ALA 9 518 LEU 10 519 LEU 11 520 GLY 12 521 GLU 13 522 ARG 14 523 VAL 15 524 LYS 16 525 ASP 17 526 VAL 18 527 ARG 19 528 LEU 20 529 THR 21 530 HIS 22 531 ARG 23 532 LEU 24 533 THR 25 534 ASP 26 535 THR 27 536 PRO 28 537 ALA 29 538 ILE 30 539 VAL 31 540 SER 32 541 THR 33 542 ASP 34 543 ALA 35 544 ASP 36 545 GLU 37 546 MET 38 547 SER 39 548 THR 40 549 GLN 41 550 MET 42 551 ALA 43 552 LYS 44 553 LEU 45 554 PHE 46 555 ALA 47 556 ALA 48 557 ALA 49 558 GLY 50 559 GLN 51 560 LYS 52 561 VAL 53 562 PRO 54 563 GLU 55 564 VAL 56 565 LYS 57 566 TYR 58 567 ILE 59 568 PHE 60 569 GLU 61 570 LEU 62 571 ASN 63 572 PRO 64 573 ASP 65 574 HIS 66 575 VAL 67 576 LEU 68 577 VAL 69 578 LYS 70 579 ARG 71 580 ALA 72 581 ALA 73 582 ASP 74 583 THR 75 584 GLU 76 585 ASP 77 586 GLU 78 587 ALA 79 588 LYS 80 589 PHE 81 590 SER 82 591 GLU 83 592 TRP 84 593 VAL 85 594 GLU 86 595 LEU 87 596 LEU 88 597 LEU 89 598 ASP 90 599 GLN 91 600 ALA 92 601 LEU 93 602 LEU 94 603 ALA 95 604 GLU 96 605 ARG 97 606 GLY 98 607 THR 99 608 LEU 100 609 GLU 101 610 ASP 102 611 PRO 103 612 ASN 104 613 LEU 105 614 PHE 106 615 ILE 107 616 ARG 108 617 ARG 109 618 MET 110 619 ASN 111 620 GLN 112 621 LEU 113 622 LEU 114 623 VAL 115 624 SER 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 $CTD 'E. coli' 562 Bacteria . Escherichia coli HtpG 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 $CTD 'recombinant technology' . Escherichia coli 'BL21(DE3) + Magic' pET15_NESG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'NC sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CTD 0.56 mM '[U-100% 13C; U-100% 15N]' TRIS 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_600v _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_850 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . 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_NH2_only_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC NH2 only' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_CT_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC CT aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_CT_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC CT aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_large_SW_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC large SW' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details 600v save_ save_2D_1H-13C_HSQC_CT_aliphatic _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC CT aliphatic' _BMRB_pulse_sequence_accession_number . _Details 600v save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'sample conditions 1' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 0.01 M pH 7.5 .1 pH pressure 1 . atm temperature 308 1 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 $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC CT aliphatic' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' '3D HNCA' '3D HN(CO)CA' 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 CTD _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 1 517 8 ALA H H 8.05 0.02 1 2 517 8 ALA HA H 4.14 0.02 1 3 517 8 ALA HB H 1.52 0.02 1 4 517 8 ALA C C 179.4 0.2 1 5 517 8 ALA CA C 54.5 0.2 1 6 517 8 ALA CB C 18.0 0.2 1 7 517 8 ALA N N 120.6 0.2 1 8 537 28 ALA H H 6.95 0.02 1 9 537 28 ALA HA H 5.12 0.02 1 10 537 28 ALA HB H 1.26 0.02 1 11 537 28 ALA C C 175.3 0.2 1 12 537 28 ALA CA C 51.0 0.2 1 13 537 28 ALA CB C 23.6 0.2 1 14 537 28 ALA N N 116.9 0.2 1 15 543 34 ALA H H 8.28 0.02 1 16 543 34 ALA HA H 4.24 0.02 1 17 543 34 ALA HB H 1.39 0.02 1 18 543 34 ALA C C 177.8 0.2 1 19 543 34 ALA CA C 53.3 0.2 1 20 543 34 ALA CB C 19.1 0.2 1 21 543 34 ALA N N 124.9 0.2 1 22 551 42 ALA H H 8.08 0.02 1 23 551 42 ALA HA H 4.18 0.02 1 24 551 42 ALA HB H 1.48 0.02 1 25 551 42 ALA C C 179.5 0.2 1 26 551 42 ALA CA C 54.6 0.2 1 27 551 42 ALA CB C 18.4 0.2 1 28 551 42 ALA N N 122.2 0.2 1 29 555 46 ALA H H 8.02 0.02 1 30 555 46 ALA HA H 4.30 0.02 1 31 555 46 ALA HB H 1.46 0.02 1 32 555 46 ALA C C 179.3 0.2 1 33 555 46 ALA CA C 53.7 0.2 1 34 555 46 ALA CB C 18.7 0.2 1 35 555 46 ALA N N 123.0 0.2 1 36 556 47 ALA H H 8.00 0.02 1 37 556 47 ALA HA H 4.26 0.02 1 38 556 47 ALA HB H 1.47 0.02 1 39 556 47 ALA C C 178.0 0.2 1 40 556 47 ALA CA C 53.3 0.2 1 41 556 47 ALA CB C 18.7 0.2 1 42 556 47 ALA N N 122.1 0.2 1 43 557 48 ALA H H 7.84 0.02 1 44 557 48 ALA HA H 4.37 0.02 1 45 557 48 ALA HB H 1.46 0.02 1 46 557 48 ALA C C 178.2 0.2 1 47 557 48 ALA CA C 52.5 0.2 1 48 557 48 ALA CB C 18.9 0.2 1 49 557 48 ALA N N 120.8 0.2 1 50 580 71 ALA H H 7.27 0.02 1 51 580 71 ALA HA H 3.64 0.02 1 52 580 71 ALA HB H 1.31 0.02 1 53 580 71 ALA C C 178.8 0.2 1 54 580 71 ALA CA C 55.7 0.2 1 55 580 71 ALA CB C 17.3 0.2 1 56 580 71 ALA N N 122.1 0.2 1 57 581 72 ALA H H 8.20 0.02 1 58 581 72 ALA HA H 3.93 0.02 1 59 581 72 ALA HB H 0.68 0.02 1 60 581 72 ALA C C 179.2 0.2 1 61 581 72 ALA CA C 54.8 0.2 1 62 581 72 ALA CB C 17.3 0.2 1 63 581 72 ALA N N 117.8 0.2 1 64 587 78 ALA H H 8.26 0.02 1 65 587 78 ALA HA H 4.28 0.02 1 66 587 78 ALA HB H 1.55 0.02 1 67 587 78 ALA C C 180.7 0.2 1 68 587 78 ALA CA C 55.2 0.2 1 69 587 78 ALA CB C 17.9 0.2 1 70 587 78 ALA N N 123.1 0.2 1 71 600 91 ALA H H 7.73 0.02 1 72 600 91 ALA HA H 4.26 0.02 1 73 600 91 ALA HB H 1.55 0.02 1 74 600 91 ALA C C 181.0 0.2 1 75 600 91 ALA CA C 54.7 0.2 1 76 600 91 ALA CB C 18.0 0.2 1 77 600 91 ALA N N 122.3 0.2 1 78 603 94 ALA H H 8.04 0.02 1 79 603 94 ALA HA H 3.83 0.02 1 80 603 94 ALA HB H 1.55 0.02 1 81 603 94 ALA C C 179.1 0.2 1 82 603 94 ALA CA C 55.0 0.2 1 83 603 94 ALA CB C 18.5 0.2 1 84 603 94 ALA N N 119.4 0.2 1 stop_ save_