data_19733 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Mapping of a Chaperone Substrate Interaction Surface ; _BMRB_accession_number 19733 _BMRB_flat_file_name bmr19733.str _Entry_type original _Submission_date 2014-01-13 _Accession_date 2014-01-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Skp alanine side chain chemical shifts in the apo state' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Callon Morgane . . 2 Burmann Bjoern M. . 3 Hiller Sebastian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 14 "13C chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19407 'Trimeric Skp' 19409 'Trimeric Skp with bound tOmpA' 19410 'tOmpA within the trimeric chaperone Skp' 19730 'Trimeric Skp with bound tOmpA' stop_ _Original_release_date 2014-04-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Mapping of a Chaperone-Substrate Interaction Surface.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24700611 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Callon Morgane . . 2 Burmann Bjorn M. . 3 Hiller Sebastian . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _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 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'trimeric Skp' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Skp, chain 1' $Escherichia_Coli_Skp 'Skp, chain 2' $Escherichia_Coli_Skp 'Skp, chain 3' $Escherichia_Coli_Skp stop_ _System_molecular_weight 53959 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Escherichia_Coli_Skp _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Escherichia_Coli_Skp _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Molecular chaperone' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MADKIAIVNMGSLFQQVAQK TGVSNTLENEFKGRASELQR METDLQAKMKKLQSMKAGSD RTKLEKDVMAQRQTFAQKAQ AFEQDRARRSNEERGKLVTR IQTAVKSVANSQDIDLVVDA NAVAYNSSDVKDITADVLKQ VK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 ALA 23 ASP 24 LYS 25 ILE 26 ALA 27 ILE 28 VAL 29 ASN 30 MET 31 GLY 32 SER 33 LEU 34 PHE 35 GLN 36 GLN 37 VAL 38 ALA 39 GLN 40 LYS 41 THR 42 GLY 43 VAL 44 SER 45 ASN 46 THR 47 LEU 48 GLU 49 ASN 50 GLU 51 PHE 52 LYS 53 GLY 54 ARG 55 ALA 56 SER 57 GLU 58 LEU 59 GLN 60 ARG 61 MET 62 GLU 63 THR 64 ASP 65 LEU 66 GLN 67 ALA 68 LYS 69 MET 70 LYS 71 LYS 72 LEU 73 GLN 74 SER 75 MET 76 LYS 77 ALA 78 GLY 79 SER 80 ASP 81 ARG 82 THR 83 LYS 84 LEU 85 GLU 86 LYS 87 ASP 88 VAL 89 MET 90 ALA 91 GLN 92 ARG 93 GLN 94 THR 95 PHE 96 ALA 97 GLN 98 LYS 99 ALA 100 GLN 101 ALA 102 PHE 103 GLU 104 GLN 105 ASP 106 ARG 107 ALA 108 ARG 109 ARG 110 SER 111 ASN 112 GLU 113 GLU 114 ARG 115 GLY 116 LYS 117 LEU 118 VAL 119 THR 120 ARG 121 ILE 122 GLN 123 THR 124 ALA 125 VAL 126 LYS 127 SER 128 VAL 129 ALA 130 ASN 131 SER 132 GLN 133 ASP 134 ILE 135 ASP 136 LEU 137 VAL 138 VAL 139 ASP 140 ALA 141 ASN 142 ALA 143 VAL 144 ALA 145 TYR 146 ASN 147 SER 148 SER 149 ASP 150 VAL 151 LYS 152 ASP 153 ILE 154 THR 155 ALA 156 ASP 157 VAL 158 LEU 159 LYS 160 GLN 161 VAL 162 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 19407 Escherichia_Coli_Skp 100.00 234 100.00 100.00 1.82e-111 BMRB 19408 Escherichia_Coli_Skp 100.00 234 100.00 100.00 1.82e-111 BMRB 19409 Escherichia_Coli_Skp 100.00 162 100.00 100.00 1.20e-112 BMRB 19730 Escherichia_Coli_Skp 100.00 162 100.00 100.00 1.20e-112 PDB 1SG2 "Crystal Structure Of The Periplasmic Chaperone Skp" 87.04 153 100.00 100.00 1.20e-93 DBJ BAA77853 "periplasmic chaperone [Escherichia coli str. K12 substr. W3110]" 88.89 161 97.92 98.61 3.85e-94 DBJ BAB33603 "histone-like protein HlpA [Escherichia coli O157:H7 str. Sakai]" 88.89 161 97.92 98.61 3.85e-94 DBJ BAG75701 "conserved hypothetical protein [Escherichia coli SE11]" 88.89 161 97.92 98.61 3.85e-94 DBJ BAI23539 "periplasmic chaperone [Escherichia coli O26:H11 str. 11368]" 88.89 161 97.92 98.61 3.85e-94 DBJ BAI29054 "periplasmic chaperone [Escherichia coli O103:H2 str. 12009]" 88.89 161 97.92 98.61 3.85e-94 EMBL CAA38567 "HLPI [Escherichia coli]" 55.56 90 100.00 100.00 2.33e-54 EMBL CAP74747 "chaperone protein skp [Escherichia coli LF82]" 88.89 161 97.92 98.61 3.85e-94 EMBL CAQ30692 "periplasmic chaperone, subunit of Skp periplasmic chaperone [Escherichia coli BL21(DE3)]" 88.89 161 97.92 98.61 3.85e-94 EMBL CAQ97065 "periplasmic chaperone [Escherichia coli IAI1]" 88.89 161 97.92 98.61 3.85e-94 EMBL CAR01553 "periplasmic chaperone [Escherichia coli S88]" 88.89 161 97.92 98.61 3.85e-94 GB AAA24630 "17K protein (gtg start codon) [Escherichia coli]" 88.89 161 97.92 98.61 3.85e-94 GB AAB08607 "histone-like protein [Escherichia coli]" 88.89 161 97.92 98.61 3.85e-94 GB AAC73289 "periplasmic chaperone [Escherichia coli str. K-12 substr. MG1655]" 88.89 161 97.92 98.61 3.85e-94 GB AAG54480 "histone-like protein, located in outer membrane or nucleoid [Escherichia coli O157:H7 str. EDL933]" 88.89 161 97.92 98.61 3.85e-94 GB AAN41830 "histone-like protein [Shigella flexneri 2a str. 301]" 88.89 161 97.92 98.61 3.85e-94 REF NP_308207 "periplasmic chaperone [Escherichia coli O157:H7 str. Sakai]" 88.89 161 97.92 98.61 3.85e-94 REF NP_414720 "periplasmic chaperone [Escherichia coli str. K-12 substr. MG1655]" 88.89 161 97.92 98.61 3.85e-94 REF NP_706123 "periplasmic chaperone [Shigella flexneri 2a str. 301]" 88.89 161 97.92 98.61 3.85e-94 REF WP_000758954 "chaperone protein Skp [Escherichia coli]" 88.89 161 97.22 98.61 7.40e-94 REF WP_000758955 "chaperone protein Skp [Escherichia coli]" 88.89 161 97.22 98.61 7.40e-94 SP P0AEU7 "RecName: Full=Chaperone protein Skp; AltName: Full=DNA-binding 17 kDa protein; AltName: Full=Histone-like protein HLP-1; AltNam" 88.89 161 97.92 98.61 3.85e-94 SP P0AEU8 "RecName: Full=Chaperone protein Skp; Flags: Precursor" 88.89 161 97.92 98.61 3.85e-94 SP P0AEU9 "RecName: Full=Chaperone protein Skp; Flags: Precursor" 88.89 161 97.92 98.61 3.85e-94 SP P0AEV0 "RecName: Full=Chaperone protein Skp; Flags: Precursor" 88.89 161 97.92 98.61 3.85e-94 SP Q325W2 "RecName: Full=Chaperone protein Skp; Flags: Precursor" 88.89 161 97.92 98.61 3.85e-94 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Escherichia_Coli_Skp 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Escherichia_Coli_Skp 'recombinant technology' . Escherichia coli BL21 DE3 pET28b 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 $Escherichia_Coli_Skp 0.7 mM '[U-13CE, U-1H]-Met; [U-13CB; U-1HB]-Ala; [U-2H; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' MES 25 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 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_PROSA _Saveframe_category software _Name PROSA _Version . loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AscendII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 310 . 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 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-13C HMQC' '3D 1H-13C NOESY' 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 'Skp, chain 1' _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 26 26 ALA HB H 1.492 0.02 1 2 26 26 ALA CB C 24.508 0.3 1 3 55 55 ALA HB H 1.622 0.02 1 4 55 55 ALA CB C 17.53 0.3 1 5 67 67 ALA HB H 1.075 0.02 1 6 67 67 ALA CB C 16.731 0.3 1 7 77 77 ALA HB H 1.392 0.02 1 8 77 77 ALA CB C 18.279 0.3 1 9 96 96 ALA HB H 1.556 0.02 1 10 96 96 ALA CB C 17.33 0.3 1 11 99 99 ALA HB H 1.609 0.02 1 12 99 99 ALA CB C 17.583 0.3 1 13 101 101 ALA HB H 1.574 0.02 1 14 101 101 ALA CB C 17.324 0.3 1 15 107 107 ALA HB H 1.529 0.02 1 16 107 107 ALA CB C 17.54 0.3 1 17 124 124 ALA HB H 1.484 0.02 1 18 124 124 ALA CB C 19.43 0.3 1 19 129 129 ALA HB H 0.8 0.02 1 20 129 129 ALA CB C 17.249 0.3 1 21 140 140 ALA HB H 1.349 0.02 1 22 140 140 ALA CB C 18.262 0.3 1 23 142 142 ALA HB H 1.566 0.02 1 24 142 142 ALA CB C 18.851 0.3 1 25 144 144 ALA HB H 1.239 0.02 1 26 144 144 ALA CB C 20.321 0.3 1 27 155 155 ALA HB H 1.4 0.02 1 28 155 155 ALA CB C 17.338 0.3 1 stop_ save_