data_30073 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; LP2006, a handcuff-topology lasso peptide antibiotic ; _BMRB_accession_number 30073 _BMRB_flat_file_name bmr30073.str _Entry_type original _Submission_date 2016-05-03 _Accession_date 2016-05-03 _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 Tietz Jonathan I. . 2 Schwalen Christopher J. . 3 Blair Patricia M. . 4 Zakai Uzma I. . 5 Mitchell Douglas A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "13C chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-25 update BMRB 'update entry citation' 2017-02-23 original author 'original release' stop_ _Original_release_date 2016-05-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A new genome mining tool redefines the lasso peptide biosynthetic landscape ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28244986 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tietz Jonathan I. . 2 Schwalen Christopher J. . 3 Patel Parth S. . 4 Maxson Tucker . . 5 Blair Patricia M. . 6 Tai C. H. . 7 Zakai Uzma I. . 8 Mitchell Douglas A. . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_name_full 'Nature chemical biology' _Journal_volume 13 _Journal_issue 5 _Journal_ISSN 1552-4469 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 470 _Page_last 478 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Uncharacterized protein' _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 'Uncharacterized protein' _Molecular_mass 2027.247 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; GRPNWGFENDWSCVRVC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ARG 3 3 PRO 4 4 ASN 5 5 TRP 6 6 GLY 7 7 PHE 8 8 GLU 9 9 ASN 10 10 ASP 11 11 TRP 12 12 SER 13 13 CYS 14 14 VAL 15 15 ARG 16 16 VAL 17 17 CYS 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 _Strain $entity_1 'high GC Gram+' 1205910 Bacteria . Nocardiopsis . 'ATCC BAA-2165 / BE74' 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 na . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '5 mM LP2006, methanol' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name MestReNova _Version 8.1.1 loop_ _Vendor _Address _Electronic_address 'Mestrelab Research' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _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_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_5 _Saveframe_category software _Name XPLOR-NIH _Version 2.36 loop_ _Vendor _Address _Electronic_address 'Charles Schwieters, Marius Clore (NIH)' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 900 _Details 'inverse 5 mm TCI cryogenic probe with z-axis pulsed field gradient (pfg) capability' save_ ############################# # NMR applied experiments # ############################# save_1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H _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-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 7 . pH pressure 1 . atm temperature 298 . 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 methanol C 13 protons ppm 49.0 internal direct . . . 1.0 methanol H 1 'methyl protons' ppm 3.30 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 . loop_ _Software_label $software_1 $software_2 $software_3 stop_ loop_ _Experiment_label 1H '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 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 GLY H H 9.386 0.006 1 2 1 1 GLY HA2 H 3.647 0.003 2 3 1 1 GLY HA3 H 4.505 0.001 2 4 1 1 GLY CA C 42.6 . 1 5 2 2 ARG H H 9.236 0.003 1 6 2 2 ARG HA H 4.855 . 1 7 2 2 ARG HB2 H 1.87 . 2 8 2 2 ARG HB3 H 1.87 . 2 9 2 2 ARG HG2 H 1.692 . 2 10 2 2 ARG HG3 H 1.805 . 2 11 2 2 ARG HD2 H 3.167 . 2 12 2 2 ARG HD3 H 3.277 0.002 2 13 2 2 ARG CA C 49.6 . 1 14 3 3 PRO HA H 4.369 0.002 1 15 3 3 PRO HB2 H 1.97 . 2 16 3 3 PRO HB3 H 2.104 0.001 2 17 3 3 PRO HG2 H 1.985 0.001 2 18 3 3 PRO HG3 H 1.985 0.001 2 19 3 3 PRO HD2 H 3.492 0.002 2 20 3 3 PRO HD3 H 3.635 0.004 2 21 3 3 PRO CA C 61.2 . 1 22 4 4 ASN H H 8.22 . 1 23 4 4 ASN HA H 4.129 0.006 1 24 4 4 ASN HB2 H 2.689 . 2 25 4 4 ASN HB3 H 2.689 . 2 26 4 4 ASN HD21 H 7.522 0.002 2 27 4 4 ASN HD22 H 6.855 0.001 2 28 4 4 ASN CA C 53.6 . 1 29 5 5 TRP H H 8.252 . 1 30 5 5 TRP HA H 5.138 0.001 1 31 5 5 TRP HB2 H 3.068 . 2 32 5 5 TRP HB3 H 3.295 0.009 2 33 5 5 TRP HD1 H 7.306 . 1 34 5 5 TRP HE1 H 10.116 0.001 1 35 5 5 TRP HE3 H 7.88 . 1 36 5 5 TRP HZ2 H 7.293 0.002 1 37 5 5 TRP HZ3 H 6.98 . 1 38 5 5 TRP HH2 H 7.052 . 1 39 5 5 TRP CA C 54.5 . 1 40 6 6 GLY H H 8.146 0.008 1 41 6 6 GLY HA2 H 3.274 0.003 2 42 6 6 GLY HA3 H 3.888 0.008 2 43 6 6 GLY CA C 45 . 1 44 7 7 PHE H H 7.45 0.001 1 45 7 7 PHE HA H 4.897 0.002 1 46 7 7 PHE HB2 H 2.592 0 2 47 7 7 PHE HB3 H 3.632 0.002 2 48 7 7 PHE HD1 H 7.312 0.003 2 49 7 7 PHE HD2 H 7.312 0.003 2 50 7 7 PHE HE1 H 7.393 . 2 51 7 7 PHE HE2 H 7.393 . 2 52 7 7 PHE HZ H 7.31 . 1 53 7 7 PHE CA C 54.5 . 1 54 8 8 GLU H H 8.934 0.003 1 55 8 8 GLU HA H 4.341 0.001 1 56 8 8 GLU HB2 H 2.068 0.004 2 57 8 8 GLU HB3 H 2.462 0.001 2 58 8 8 GLU HG2 H 1.963 0.001 2 59 8 8 GLU HG3 H 2.183 0 2 60 8 8 GLU CA C 56.3 . 1 61 9 9 ASN H H 8.204 0.001 1 62 9 9 ASN HA H 4.137 0.003 1 63 9 9 ASN HB2 H 3.224 0.005 2 64 9 9 ASN HB3 H 3.304 0.019 2 65 9 9 ASN HD21 H 7.87 0.004 2 66 9 9 ASN HD22 H 6.946 0.004 2 67 9 9 ASN CA C 51.1 . 1 68 10 10 ASP H H 7.955 0.005 1 69 10 10 ASP HA H 4.466 0.002 1 70 10 10 ASP HB2 H 2.327 0 2 71 10 10 ASP HB3 H 3.102 0 2 72 10 10 ASP CA C 49.7 . 1 73 11 11 TRP H H 7.97 0 1 74 11 11 TRP HA H 4.694 0 1 75 11 11 TRP HB2 H 3.872 0.005 2 76 11 11 TRP HB3 H 3.872 0.005 2 77 11 11 TRP HD1 H 7.109 . 1 78 11 11 TRP HE1 H 10.058 0.001 1 79 11 11 TRP HE3 H 7.808 0.001 1 80 11 11 TRP HZ2 H 7.383 0.003 1 81 11 11 TRP HZ3 H 7.02 . 1 82 11 11 TRP HH2 H 7.135 . 1 83 11 11 TRP CA C 56.3 . 1 84 12 12 SER H H 7.428 0 1 85 12 12 SER HA H 5.407 0.001 1 86 12 12 SER HB2 H 3.644 . 2 87 12 12 SER HB3 H 4.966 0.002 2 88 12 12 SER CA C 56 . 1 89 13 13 CYS H H 8.134 0.002 1 90 13 13 CYS HA H 4.282 0.003 1 91 13 13 CYS HB2 H 2.89 0.001 2 92 13 13 CYS HB3 H 3.025 0.004 2 93 13 13 CYS CA C 54.5 . 1 94 14 14 VAL H H 8.506 0.001 1 95 14 14 VAL HA H 3.932 0.002 1 96 14 14 VAL HB H 2.245 0.002 1 97 14 14 VAL HG1 H 1.069 0.001 2 98 14 14 VAL HG2 H 1.004 0.003 2 99 14 14 VAL CA C 60.5 . 1 100 15 15 ARG HA H 3.949 0 1 101 15 15 ARG HB2 H 2.026 0.002 2 102 15 15 ARG HB3 H 2.111 0.001 2 103 15 15 ARG HG2 H 1.647 . 2 104 15 15 ARG HG3 H 1.689 . 2 105 15 15 ARG HD2 H 3.245 . 2 106 15 15 ARG HD3 H 3.245 . 2 107 15 15 ARG CA C 58.7 . 1 108 16 16 VAL HA H 4.165 0.001 1 109 16 16 VAL HB H 2.41 0 1 110 16 16 VAL HG1 H 1.038 0.004 2 111 16 16 VAL HG2 H 1.013 0.002 2 112 16 16 VAL CA C 60.3 . 1 113 17 17 CYS H H 7.244 0.002 1 114 17 17 CYS HA H 4.597 . 1 115 17 17 CYS HB2 H 2.837 0.001 2 116 17 17 CYS HB3 H 3.468 0.001 2 117 17 17 CYS CA C 55 . 1 stop_ save_