data_19573 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURE OF LASSO PEPTIDE XANTHOMONIN II ; _BMRB_accession_number 19573 _BMRB_flat_file_name bmr19573.str _Entry_type original _Submission_date 2013-10-23 _Accession_date 2013-10-23 _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 Hegemann J. D. . 2 Zimmermann M. . . 3 Harms K. . . 4 Xie X. . . 5 Marahiel M. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-05 update BMRB 'update entry citation' 2014-02-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Xanthomonins I-III: a new class of lasso peptides with a seven-residue macrolactam ring.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24446383 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hegemann Julian D. . 2 Zimmermann Marcel . . 3 Zhu Shaozhou . . 4 Steuber Holger . . 5 Harms Klaus . . 6 Xie Xiulan . . 7 Marahiel Mohamed A. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 53 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2230 _Page_last 2234 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'XANTHOMONIN II' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'XANTHOMONIN II' $XANTHOMONIN_II 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_XANTHOMONIN_II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XANTHOMONIN_II _Molecular_mass 1289.419 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence GGPLAGEEMGGITT loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLY 3 PRO 4 LEU 5 ALA 6 GLY 7 GLU 8 GLU 9 MET 10 GLY 11 GLY 12 ILE 13 THR 14 THR 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 _Gene_mnemonic $XANTHOMONIN_II 'Xanthomonas Gardneri' 90270 Bacteria . Xanthomonas Gardneri XGAA2 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 $XANTHOMONIN_II 'recombinant technology' BACTERIA XANTHOMONAS GARDNERI DSM19127 PLASMID 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 $XANTHOMONIN_II 8.8 mM '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_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 . M pressure 1 . atm temperature 305 . 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 'XANTHOMONIN II' _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 HA2 H 4.092 0.002 2 2 1 1 GLY HA3 H 3.467 0.001 2 3 1 1 GLY H H 7.297 0.001 1 4 2 2 GLY H H 8.084 0.001 1 5 2 2 GLY HA2 H 4.348 0.002 2 6 2 2 GLY HA3 H 3.618 0.002 2 7 3 3 PRO HA H 4.486 0.003 1 8 3 3 PRO HB2 H 2.010 0.000 2 9 3 3 PRO HB3 H 2.053 0.010 2 10 3 3 PRO HG2 H 1.743 0.002 2 11 3 3 PRO HG3 H 2.006 0.001 2 12 3 3 PRO HD2 H 3.418 0.001 2 13 3 3 PRO HD3 H 3.551 0.003 2 14 4 4 LEU H H 8.280 0.002 1 15 4 4 LEU HA H 4.357 0.004 1 16 4 4 LEU HB2 H 1.303 0.003 2 17 4 4 LEU HB3 H 1.303 0.003 2 18 4 4 LEU HG H 1.336 0.008 1 19 4 4 LEU HD1 H 0.707 0.004 1 20 4 4 LEU HD2 H 0.670 0.002 1 21 5 5 ALA H H 7.671 0.003 1 22 5 5 ALA HA H 4.522 0.002 1 23 5 5 ALA HB H 1.128 0.011 1 24 6 6 GLY H H 8.260 0.002 1 25 6 6 GLY HA2 H 4.777 0.002 2 26 6 6 GLY HA3 H 3.191 0.007 2 27 7 7 GLU H H 8.347 0.002 1 28 7 7 GLU HA H 4.596 0.003 1 29 7 7 GLU HB2 H 1.927 0.003 2 30 7 7 GLU HB3 H 1.927 0.003 2 31 7 7 GLU HG2 H 2.056 0.007 2 32 7 7 GLU HG3 H 2.316 0.001 2 33 8 8 GLU H H 7.932 0.001 1 34 8 8 GLU HA H 3.822 0.001 1 35 8 8 GLU HB2 H 1.957 0.009 2 36 8 8 GLU HB3 H 1.957 0.009 2 37 8 8 GLU HG2 H 2.321 0.004 2 38 8 8 GLU HG3 H 2.321 0.004 2 39 9 9 MET H H 7.108 0.002 1 40 9 9 MET HA H 4.416 0.004 1 41 9 9 MET HB2 H 1.789 0.007 2 42 9 9 MET HB3 H 1.869 0.004 2 43 9 9 MET HG2 H 2.389 0.003 2 44 9 9 MET HG3 H 2.389 0.003 2 45 10 10 GLY H H 8.759 0.003 1 46 10 10 GLY HA2 H 4.274 0.001 2 47 10 10 GLY HA3 H 3.658 0.001 2 48 11 11 GLY H H 6.499 0.002 1 49 11 11 GLY HA2 H 4.145 0.001 2 50 11 11 GLY HA3 H 3.141 0.001 2 51 12 12 ILE H H 8.216 0.001 1 52 12 12 ILE HA H 4.593 0.004 1 53 12 12 ILE HB H 2.226 0.003 1 54 12 12 ILE HG12 H 1.118 0.002 2 55 12 12 ILE HG13 H 1.310 0.005 2 56 12 12 ILE HG2 H 0.962 0.002 1 57 12 12 ILE HD1 H 0.861 0.004 1 58 13 13 THR H H 8.575 0.002 1 59 13 13 THR HA H 4.687 0.002 1 60 13 13 THR HB H 3.721 0.001 1 61 13 13 THR HG1 H 4.828 0.002 1 62 13 13 THR HG2 H 1.159 0.001 1 63 14 14 THR H H 8.045 0.002 1 64 14 14 THR HA H 4.167 0.004 1 65 14 14 THR HB H 4.120 0.002 1 66 14 14 THR HG1 H 4.917 0.002 1 67 14 14 THR HG2 H 1.040 0.001 1 stop_ save_