data_18405 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Sviceucin, an type I lasso peptide from Streptomyces sviceus ; _BMRB_accession_number 18405 _BMRB_flat_file_name bmr18405.str _Entry_type original _Submission_date 2012-04-18 _Accession_date 2012-04-18 _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 Li Yanyan . . 2 Ducasse Remi . . 3 Blond Alain . . 4 Zirah Severine . . 5 Goulard Christophe . . 6 Lescop Ewen . . 7 Guittet Eric . . 8 Pernodet Jean-Luc . . 9 Rebuffat Sylvie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 97 "13C chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-30 original author . stop_ _Original_release_date 2012-08-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and biosynthesis of Sviceucin, an type I lasso peptide from Streptomyces sviceus' _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 Li Yanyan . . 2 Ducasse Remi . . 3 Blond Alain . . 4 Zirah Severine . . 5 Goulard Christophe . . 6 Lescop Ewen . . 7 Guittet Eric . . 8 Pernodet Jean-Luc . . 9 Rebuffat Sylvie . . stop_ _Journal_abbreviation . _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Sviceucin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sviceucin $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2106.426 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; CVWGGDCTDFLGCGTAWICV ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 VAL 3 TRP 4 GLY 5 GLY 6 ASP 7 CYS 8 THR 9 ASP 10 PHE 11 LEU 12 GLY 13 CYS 14 GLY 15 THR 16 ALA 17 TRP 18 ILE 19 CYS 20 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 PDB 2LS1 "Structure Of Sviceucin, An Antibacterial Type I Lasso Peptide From Streptomyces Sviceus" 100.00 20 100.00 100.00 5.04e-04 GB EDY58505 "conserved hypothetical protein [Streptomyces sviceus ATCC 29083]" 100.00 56 100.00 100.00 5.76e-05 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 'high GC Gram+' 285530 Bacteria . Streptomyces sviceus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity 'recombinant technology' . Streptomyces coelicolor M1154 cosmid pWED4 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 $entity 2.4 mM 'natural abundance' Methanol 2.4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN . . 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . stop_ loop_ _Task 'data analysis' processing 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 pressure 1 . atm temperature 298 . 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 methanol C 13 'methyl carbon' ppm 49 internal direct . . . 1.0 methanol H 1 'methyl protons' ppm 3.313 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 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 Sviceucin _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 CYS HA H 4.862 0.0025 1 2 1 1 CYS HB2 H 2.498 0.0025 2 3 1 1 CYS HB3 H 3.669 0.0025 2 4 1 1 CYS H H 8.688 0.0025 1 5 1 1 CYS CB C 44.52 0.025 1 6 2 2 VAL H H 9.194 0.0025 1 7 2 2 VAL HA H 4.859 0.0025 1 8 2 2 VAL HB H 2.29 0.0025 1 9 2 2 VAL HG1 H 0.723 0.0025 2 10 2 2 VAL HG2 H 0.318 0.0025 2 11 2 2 VAL CA C 58.427 0.025 1 12 2 2 VAL CB C 32.195 0.025 1 13 2 2 VAL CG1 C 19.558 0.025 2 14 2 2 VAL CG2 C 16.66 0.025 2 15 3 3 TRP H H 8.721 0.0025 1 16 3 3 TRP HA H 4.87 0.0025 1 17 3 3 TRP HB2 H 3.262 0.0025 2 18 3 3 TRP HB3 H 3.328 0.0025 2 19 3 3 TRP HD1 H 7.197 0.0025 1 20 3 3 TRP HE1 H 10.464 0.0025 1 21 3 3 TRP HE3 H 7.625 0.0025 1 22 3 3 TRP HZ2 H 7.384 0.0025 1 23 3 3 TRP HZ3 H 7.078 0.0025 1 24 3 3 TRP HH2 H 7.131 0.0025 1 25 3 3 TRP CA C 55.776 0.025 1 26 3 3 TRP CB C 29.573 0.025 1 27 3 3 TRP CD1 C 124.37 0.025 1 28 3 3 TRP CE3 C 118.825 0.025 1 29 3 3 TRP CZ2 C 112.162 0.025 1 30 3 3 TRP CZ3 C 119.584 0.025 1 31 3 3 TRP CH2 C 122.267 0.025 1 32 4 4 GLY H H 8.193 0.0025 1 33 4 4 GLY HA2 H 3.127 0.0025 2 34 4 4 GLY HA3 H 4.018 0.0025 2 35 4 4 GLY CA C 44.651 0.025 1 36 5 5 GLY H H 8.646 0.0025 1 37 5 5 GLY HA2 H 3.784 0.0025 2 38 5 5 GLY HA3 H 4.158 0.0025 2 39 5 5 GLY CA C 42.116 0.025 1 40 6 6 ASP H H 8.237 0.0025 1 41 6 6 ASP HA H 4.908 0.0025 1 42 6 6 ASP HB2 H 2.685 0.0025 2 43 6 6 ASP HB3 H 2.879 0.0025 2 44 6 6 ASP CA C 51.55 0.025 1 45 6 6 ASP CB C 37.574 0.025 1 46 7 7 CYS H H 7.835 0.0025 1 47 7 7 CYS HA H 4.901 0.0025 1 48 7 7 CYS HB2 H 3.317 0.0025 2 49 7 7 CYS HB3 H 3.373 0.0025 2 50 7 7 CYS CA C 53.21 0.025 1 51 7 7 CYS CB C 43.9 0.025 1 52 8 8 THR H H 8.501 0.0025 1 53 8 8 THR HA H 4.629 0.0025 1 54 8 8 THR HB H 3.864 0.0025 1 55 8 8 THR HG2 H 1.19 0.0025 1 56 8 8 THR CA C 61.705 0.0025 1 57 8 8 THR CB C 68.438 0.0025 1 58 8 8 THR CG2 C 20.24 0.0025 1 59 9 9 ASP H H 7.887 0.0025 1 60 9 9 ASP HA H 4.612 0.0025 1 61 9 9 ASP HB2 H 2.832 0.0025 2 62 9 9 ASP HB3 H 2.889 0.0025 2 63 9 9 ASP CA C 52.97 0.025 1 64 9 9 ASP CB C 35.754 0.025 1 65 10 10 PHE H H 8.541 0.0025 1 66 10 10 PHE HA H 4.409 0.0025 1 67 10 10 PHE HB2 H 2.815 0.0025 2 68 10 10 PHE HB3 H 2.914 0.0025 2 69 10 10 PHE HD2 H 7.268 0.0025 3 70 10 10 PHE HE2 H 7.23 0.0025 3 71 10 10 PHE HZ H 7.18 0.0025 1 72 10 10 PHE CA C 55.779 0.025 1 73 10 10 PHE CB C 40.198 0.025 1 74 10 10 PHE CD2 C 130.473 0.025 3 75 10 10 PHE CE2 C 128.928 0.025 3 76 10 10 PHE CZ C 127.436 0.025 1 77 11 11 LEU H H 8.53 0.0025 1 78 11 11 LEU HA H 3.964 0.0025 1 79 11 11 LEU HB2 H 1.547 0.0025 2 80 11 11 LEU HB3 H 1.547 0.0025 2 81 11 11 LEU HG H 1.576 0.0025 1 82 11 11 LEU HD1 H 0.962 0.0025 2 83 11 11 LEU HD2 H 0.916 0.0025 2 84 11 11 LEU CA C 55.49 0.025 1 85 11 11 LEU CB C 40.425 0.025 1 86 11 11 LEU CG C 25.309 0.025 1 87 11 11 LEU CD1 C 22.42 0.025 2 88 11 11 LEU CD2 C 22.51 0.025 2 89 12 12 GLY H H 9.002 0.0025 1 90 12 12 GLY HA2 H 3.598 0.0025 2 91 12 12 GLY HA3 H 4.181 0.0025 2 92 12 12 GLY CA C 43.744 0.025 1 93 13 13 CYS H H 8.628 0.0025 1 94 13 13 CYS HA H 4.597 0.0025 1 95 13 13 CYS HB2 H 3.175 0.0025 2 96 13 13 CYS HB3 H 3.587 0.0025 2 97 14 14 GLY H H 7.619 0.0025 1 98 14 14 GLY HA3 H 3.972 0.0025 2 99 14 14 GLY CA C 44.874 0.025 1 100 15 15 THR H H 9.207 0.0025 1 101 15 15 THR HA H 5.549 0.0025 1 102 15 15 THR HB H 4.197 0.0025 1 103 15 15 THR HG2 H 1.051 0.0025 1 104 15 15 THR CA C 58.66 0.025 1 105 15 15 THR CB C 71.883 0.025 1 106 15 15 THR CG2 C 19.84 0.025 1 107 16 16 ALA H H 8.234 0.0025 1 108 16 16 ALA HA H 4.533 0.0025 1 109 16 16 ALA HB H 1.333 0.0025 1 110 16 16 ALA CA C 48.5 0.025 1 111 16 16 ALA CB C 20.986 0.025 1 112 17 17 TRP H H 8.374 0.0025 1 113 17 17 TRP HA H 4.890 0.0025 1 114 17 17 TRP HB2 H 3.034 0.0025 2 115 17 17 TRP HB3 H 3.373 0.0025 2 116 17 17 TRP HD1 H 6.626 0.0025 1 117 17 17 TRP HE1 H 10.238 0.0025 1 118 17 17 TRP HE3 H 7.501 0.0025 1 119 17 17 TRP HZ2 H 7.413 0.0025 1 120 17 17 TRP HZ3 H 7.016 0.0025 1 121 17 17 TRP HH2 H 7.104 0.0025 1 122 17 17 TRP CA C 55.197 0.025 1 123 17 17 TRP CB C 28.122 0.025 1 124 17 17 TRP CD1 C 121.533 0.025 1 125 17 17 TRP CE3 C 118.37 0.025 1 126 17 17 TRP CZ2 C 112.268 0.025 1 127 17 17 TRP CZ3 C 119.413 0.025 1 128 17 17 TRP CH2 C 122.267 0.025 1 129 18 18 ILE H H 7.112 0.0025 1 130 18 18 ILE HA H 4.343 0.0025 1 131 18 18 ILE HB H 1.812 0.0025 1 132 18 18 ILE HG12 H 1.200 0.0025 2 133 18 18 ILE HG13 H 1.590 0.0025 2 134 18 18 ILE HG2 H 0.945 0.0025 1 135 18 18 ILE HD1 H 0.945 0.0025 1 136 18 18 ILE CA C 58.55 0.025 1 137 18 18 ILE CB C 38.017 0.025 1 138 18 18 ILE CG1 C 25.65 0.025 1 139 18 18 ILE CG2 C 15.4 0.025 1 140 18 18 ILE CD1 C 10.8 0.025 1 141 19 19 CYS H H 8.517 0.0025 1 142 19 19 CYS HA H 4.845 0.0025 1 143 19 19 CYS HB2 H 2.730 0.0025 2 144 19 19 CYS HB3 H 3.141 0.0025 2 145 19 19 CYS CA C 52.59 0.025 1 146 19 19 CYS CB C 42.427 0.025 1 147 20 20 VAL H H 7.863 0.0025 1 148 20 20 VAL HA H 4.255 0.0025 1 149 20 20 VAL HB H 2.167 0.0025 1 150 20 20 VAL HG1 H 0.930 0.0025 2 151 20 20 VAL HG2 H 0.920 0.0025 2 152 20 20 VAL CA C 59.807 0.025 1 153 20 20 VAL CB C 31.885 0.025 1 154 20 20 VAL CG1 C 19.43 0.025 2 155 20 20 VAL CG2 C 17.88 0.025 2 stop_ save_