data_19823 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Lasso Peptide Caulonodin V ; _BMRB_accession_number 19823 _BMRB_flat_file_name bmr19823.str _Entry_type original _Submission_date 2014-02-28 _Accession_date 2014-02-28 _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 Zimmermann Marcel . . 2 Hegemann Julian D. . 3 Xie Xiulan . . 4 Marahiel Mohamed 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 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-12 original author . stop_ _Original_release_date 2015-01-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Characterization of caulonodin lasso peptides revealed unprecedented N-terminal residues and a precursor motif essential for peptide maturation' _Citation_status published _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 Zimmermann Marcel . . 2 Hegemann Julian D. . 3 Xie Xiulan . . 4 Marahiel Mohamed A. . stop_ _Journal_abbreviation 'Chem. Sci.' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4032 _Page_last 4043 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Lasso Peptide Caulonodin V' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Lasso Peptide Caulonodin V' $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 2002.157 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence SIGDSGLRESMSSQTYWP loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 ILE 3 3 GLY 4 4 ASP 5 5 SER 6 6 GLY 7 7 LEU 8 8 ARG 9 9 GLU 10 10 SER 11 11 MET 12 12 SER 13 13 SER 14 14 GLN 15 15 THR 16 16 TYR 17 17 TRP 18 18 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2MLJ "Structure Of Lasso Peptide Caulonodin V" 100.00 18 100.00 100.00 6.99e-03 stop_ 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 a-proteobacteria 366602 Bacteria . . . 'BL21 (DE3)' 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 'recombinant technology' . Escherichia coli . PET41A 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 cnd5 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task '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 . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 pH 7 . pH 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 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_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H 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 'Lasso Peptide Caulonodin V' _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 SER HA H 4.581 0.005 1 2 1 1 SER HB2 H 3.995 0.001 2 3 1 1 SER HB3 H 4.191 0.005 2 4 1 1 SER H H 7.074 0.003 1 5 2 2 ILE H H 9.084 0.006 1 6 2 2 ILE HA H 4.891 0.001 1 7 2 2 ILE HB H 2.508 0.001 1 8 2 2 ILE HG12 H 1.339 0.007 2 9 2 2 ILE HG13 H 1.478 0.009 2 10 2 2 ILE HG2 H 1.163 0.003 2 11 2 2 ILE HD1 H 1.156 0.004 2 12 3 3 GLY H H 8.699 0.003 1 13 3 3 GLY HA2 H 4.524 0.002 2 14 3 3 GLY HA3 H 3.660 0.005 2 15 4 4 ASP H H 8.972 0.003 1 16 4 4 ASP HA H 5.150 0.004 1 17 4 4 ASP HB2 H 3.077 0.004 2 18 4 4 ASP HB3 H 3.077 0.004 2 19 5 5 SER H H 7.597 0.003 1 20 5 5 SER HA H 3.235 0.004 1 21 5 5 SER HB2 H 3.818 0.002 2 22 5 5 SER HB3 H 3.818 0.002 2 23 6 6 GLY H H 8.185 0.003 1 24 6 6 GLY HA2 H 4.651 0.000 2 25 6 6 GLY HA3 H 3.699 0.004 2 26 7 7 LEU H H 9.402 0.004 1 27 7 7 LEU HA H 4.838 0.001 1 28 7 7 LEU HB2 H 2.086 0.003 2 29 7 7 LEU HB3 H 2.086 0.003 2 30 7 7 LEU HG H 2.043 0.000 1 31 7 7 LEU HD1 H 1.245 0.000 1 32 7 7 LEU HD2 H 1.176 0.000 1 33 8 8 ARG H H 8.869 0.003 1 34 8 8 ARG HA H 4.003 0.001 1 35 8 8 ARG HB2 H 1.731 0.005 2 36 8 8 ARG HB3 H 1.866 0.005 2 37 8 8 ARG HG2 H 1.522 0.003 2 38 8 8 ARG HG3 H 1.702 0.007 2 39 8 8 ARG HD2 H 3.142 0.008 2 40 8 8 ARG HD3 H 3.174 0.000 2 41 8 8 ARG HE H 7.136 0.005 1 42 9 9 GLU H H 7.985 0.002 1 43 9 9 GLU HA H 3.382 0.003 1 44 9 9 GLU HB2 H 1.324 0.004 2 45 9 9 GLU HB3 H 1.499 0.005 2 46 9 9 GLU HG2 H 1.228 0.004 2 47 9 9 GLU HG3 H 1.228 0.004 2 48 10 10 SER H H 7.851 0.004 1 49 10 10 SER HA H 4.685 0.001 1 50 10 10 SER HB2 H 4.198 0.003 2 51 10 10 SER HB3 H 4.010 0.002 2 52 11 11 MET H H 8.899 0.003 1 53 11 11 MET HA H 4.569 0.002 1 54 11 11 MET HB2 H 2.301 0.008 2 55 11 11 MET HB3 H 2.301 0.008 2 56 11 11 MET HG2 H 2.763 0.004 2 57 11 11 MET HG3 H 2.888 0.000 2 58 12 12 SER H H 8.304 0.002 1 59 12 12 SER HA H 4.724 0.000 1 60 12 12 SER HB2 H 3.979 0.000 2 61 12 12 SER HB3 H 4.074 0.000 2 62 13 13 SER H H 7.669 0.002 1 63 13 13 SER HA H 4.660 0.010 1 64 13 13 SER HB2 H 4.007 0.002 2 65 13 13 SER HB3 H 3.870 0.005 2 66 14 14 GLN H H 8.919 0.003 1 67 14 14 GLN HA H 4.486 0.000 1 68 14 14 GLN HB2 H 2.037 0.007 2 69 14 14 GLN HB3 H 2.037 0.007 2 70 14 14 GLN HG2 H 2.496 0.005 2 71 14 14 GLN HG3 H 2.496 0.005 2 72 14 14 GLN HE21 H 6.994 0.002 2 73 14 14 GLN HE22 H 7.652 0.001 2 74 15 15 THR H H 7.464 0.004 1 75 15 15 THR HA H 4.646 0.003 1 76 15 15 THR HB H 4.207 0.004 1 77 15 15 THR HG2 H 1.217 0.003 1 78 16 16 TYR H H 8.053 0.003 1 79 16 16 TYR HA H 5.135 0.002 1 80 16 16 TYR HB2 H 2.163 0.005 2 81 16 16 TYR HB3 H 3.031 0.005 2 82 16 16 TYR HD1 H 6.785 0.003 2 83 16 16 TYR HD2 H 6.785 0.003 2 84 17 17 TRP H H 9.348 0.003 1 85 17 17 TRP HA H 5.487 0.003 1 86 17 17 TRP HB2 H 3.289 0.003 2 87 17 17 TRP HB3 H 3.730 0.002 2 88 17 17 TRP HD1 H 7.171 0.003 1 89 17 17 TRP HE1 H 10.40 0.003 1 90 17 17 TRP HE3 H 7.938 0.004 1 91 17 17 TRP HZ2 H 7.777 0.003 1 92 17 17 TRP HZ3 H 7.275 0.004 1 93 17 17 TRP HH2 H 7.434 0.000 1 94 18 18 PRO HA H 4.774 0.001 1 95 18 18 PRO HB2 H 2.358 0.004 2 96 18 18 PRO HB3 H 2.516 0.000 2 97 18 18 PRO HG2 H 2.270 0.000 2 98 18 18 PRO HG3 H 2.458 0.002 2 99 18 18 PRO HD2 H 4.348 0.004 2 100 18 18 PRO HD3 H 4.474 0.003 2 stop_ save_