data_30630 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of OlvA(BCS) ; _BMRB_accession_number 30630 _BMRB_flat_file_name bmr30630.str _Entry_type original _Submission_date 2019-07-09 _Accession_date 2019-07-09 _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 Acedo J. Z. . 2 'van der Donk' W. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-14 original BMRB . stop_ _Original_release_date 2019-07-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; O-Methyltransferase-mediated Incorporation of a b-Amino Acid in Lanthipeptides ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Acedo J. Z. . 2 'van der Donk' W. A. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name OlvA(BCS) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1616.841 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; ACGXGXGCAKXCAASCAAS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 CYS 3 GLY 4 DBB 5 GLY 6 IAS 7 GLY 8 CYS 9 ALA 10 LYS 11 DBB 12 CYS 13 ALA 14 ALA 15 SER 16 CYS 17 ALA 18 ALA 19 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DBB _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common 'D-ALPHA-AMINOBUTYRIC ACID' _BMRB_code DBB _PDB_code DBB _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT 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 N CA ? ? SING CA C ? ? SING CA CB ? ? DOUB C O ? ? SING CB CG ? ? SING C OXT ? ? SING N H ? ? SING N H1 ? ? SING CA HA ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_IAS _Saveframe_category polymer_residue _Mol_type 'L-BETA-PEPTIDE, C-GAMMA LINKING' _Name_common 'BETA-L-ASPARTIC ACID' _BMRB_code IAS _PDB_code IAS _Standard_residue_derivative . _Molecular_mass 133.103 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? OD2 OD2 O . 0 . ? HD2 HD2 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG OD1 ? ? SING OXT HXT ? ? SING CG OD2 ? ? SING OD2 HD2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Streptomyces olivaceus' 47716 Bacteria . Streptomyces olivaceus 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2.5 mM NA OlvA(BCS), 30 mM NA sodium phosphate, 0.001 % NA DSS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.5 mM 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' DSS 0.001 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2.5 mM NA OlvA(BCS), 30 mM NA sodium phosphate, 0.001 % NA DSS, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.5 mM 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' DSS 0.001 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 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' 30 . mM pH 5.8 . pH pressure 760 . mmHg temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details 'The CB atoms of ALA residues 14 and 18 are connected to the sulfur atom of CYS residues.' loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1 1 ALA HA H 4.3086 0.0000 1 2 1 1 ALA HB H 1.5676 0.0000 1 3 2 2 CYS HA H 4.9774 0.0000 1 4 2 2 CYS HB2 H 3.5808 0.0000 2 5 2 2 CYS HB3 H 3.0985 0.0000 2 6 3 3 GLY H H 8.7561 0.0000 1 7 3 3 GLY HA2 H 3.9509 0.0000 2 8 3 3 GLY HA3 H 3.9514 0.0000 2 9 4 4 DBB H H 7.4919 0.0000 1 10 4 4 DBB HA H 4.6570 0.0000 1 11 4 4 DBB HB2 H 3.7598 0.0000 1 12 4 4 DBB HG1 H 1.2893 0.0000 1 13 5 5 GLY H H 8.8116 0.0000 1 14 5 5 GLY HA2 H 3.8438 0.0000 2 15 5 5 GLY HA3 H 4.2364 0.0000 2 16 6 6 IAS H H 7.6818 0.0000 1 17 6 6 IAS HA H 4.5283 0.0000 1 18 6 6 IAS HB2 H 2.7581 0.0000 2 19 6 6 IAS HB3 H 2.7569 0.0000 2 20 7 7 GLY H H 8.2711 0.0000 1 21 7 7 GLY HA2 H 3.9394 0.0000 2 22 7 7 GLY HA3 H 3.6890 0.0000 2 23 8 8 CYS H H 7.9433 0.0000 1 24 8 8 CYS HA H 4.2874 0.0000 1 25 8 8 CYS HB2 H 2.9579 0.0000 2 26 8 8 CYS HB3 H 2.8816 0.0000 2 27 9 9 ALA H H 8.6281 0.0000 1 28 9 9 ALA HA H 4.2648 0.0000 1 29 9 9 ALA HB H 1.3178 0.0000 1 30 10 10 LYS H H 8.5834 0.0000 1 31 10 10 LYS HA H 4.5894 0.0000 1 32 10 10 LYS HB2 H 1.8216 0.0000 2 33 10 10 LYS HB3 H 1.8216 0.0000 2 34 10 10 LYS HG2 H 1.5315 0.0000 2 35 10 10 LYS HG3 H 1.5275 0.0000 2 36 10 10 LYS HD2 H 1.6936 0.0000 2 37 10 10 LYS HD3 H 1.6906 0.0000 2 38 10 10 LYS HE2 H 3.0198 0.0000 2 39 10 10 LYS HE3 H 3.0205 0.0000 2 40 11 11 DBB H H 8.4530 0.0000 1 41 11 11 DBB HA H 4.8440 0.0000 1 42 11 11 DBB HB2 H 3.6230 0.0000 1 43 11 11 DBB HG1 H 1.2933 0.0000 1 44 12 12 CYS HA H 4.0425 0.0000 1 45 12 12 CYS HB2 H 2.8721 0.0000 2 46 12 12 CYS HB3 H 3.1253 0.0000 2 47 13 13 ALA H H 8.5341 0.0000 1 48 13 13 ALA HA H 4.2466 0.0000 1 49 13 13 ALA HB H 1.3520 0.0000 1 50 14 14 ALA H H 8.0235 0.0000 1 51 14 14 ALA HA H 4.4802 0.0000 1 52 14 14 ALA HB H 3.4106 0.0000 1 53 14 14 ALA HB H 3.1367 0.0000 1 54 15 15 SER H H 8.4860 0.0000 1 55 15 15 SER HA H 4.3342 0.0000 1 56 15 15 SER HB2 H 4.1431 0.0000 2 57 15 15 SER HB3 H 3.9004 0.0000 2 58 16 16 CYS H H 8.2100 0.0000 1 59 16 16 CYS HA H 4.4372 0.0000 1 60 16 16 CYS HB2 H 2.2611 0.0000 2 61 16 16 CYS HB3 H 3.7104 0.0000 2 62 17 17 ALA H H 8.7704 0.0000 1 63 17 17 ALA HA H 4.0630 0.0000 1 64 17 17 ALA HB H 1.4383 0.0000 1 65 18 18 ALA H H 7.9269 0.0000 1 66 18 18 ALA HA H 4.6412 0.0000 1 67 18 18 ALA HB H 3.1551 0.0000 1 68 18 18 ALA HB H 3.0991 0.0000 1 69 19 19 SER H H 8.1477 0.0000 1 70 19 19 SER HA H 4.2714 0.0000 1 71 19 19 SER HB2 H 3.8444 0.0000 2 72 19 19 SER HB3 H 3.8469 0.0000 2 stop_ save_