data_30718 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR of Prochlorosin 2.8 produced by Prochlorococcus MIT 9313 ; _BMRB_accession_number 30718 _BMRB_flat_file_name bmr30718.str _Entry_type original _Submission_date 2020-01-24 _Accession_date 2020-01-24 _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 Bobeica S. C. . 2 Acedo J. Z. . 3 'van der Donk' W. A. . 4 Zhu L. . . 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" 41 "15N chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-07-05 original BMRB . stop_ _Original_release_date 2020-01-24 save_ ############################# # Citation for this entry # ############################# save_citation_4 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR of Prochlorosin 2.8 produced by Prochlorococcus MIT 9313 ; _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 Bobeica S. C. . 2 Acedo J. Z. . 3 'van der Donk' W. A. . 4 Zhu L. . . stop_ _Journal_abbreviation 'to be published' _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_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; Structural characterization of four prochlorosins: a novel class of lantipeptides produced by planktonic marine cyanobacteria. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22574919 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tang W. . . 2 'van der Donk' W. A. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 51 _Journal_issue 21 _Journal_CSD 0033 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 4271 _Page_last 4279 _Year 2012 _Details . save_ save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title ; Catalytic promiscuity in the biosynthesis of cyclic peptide secondary metabolites in planktonic marine cyanobacteria. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20479271 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li B. . . 2 Sher D. . . 3 Kelly L. . . 4 Shi Y. . . 5 Huang K. . . 6 Knerr P. J. . 7 Joewono I. . . 8 Rusch D. . . 9 Chisholm S. W. . 10 'van der Donk' W. A. . stop_ _Journal_abbreviation Proc.Natl.Acad.Sci.USA _Journal_name_full . _Journal_volume 107 _Journal_issue 23 _Journal_CSD 0040 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 10430 _Page_last 10435 _Year 2010 _Details . save_ save_citation_3 _Saveframe_category citation _Citation_full . _Citation_title ; Evolutionary radiation of lanthipeptides in marine cyanobacteria. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28630351 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cubillos-Ruiz A. . . 2 Berta-Thompson J. W. . 3 Becker J. W. . 4 'van der Donk' W. A. . 5 Chisholm S. W. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full . _Journal_volume 114 _Journal_issue 27 _Journal_CSD 0040 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first E5424 _Page_last E5433 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Prochlorosin 2.8' _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 2057.289 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; AACHNHAPXMPPXYWEGEC ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ALA 3 CYS 4 HIS 5 ASN 6 HIS 7 ALA 8 PRO 9 DAL 10 MET 11 PRO 12 PRO 13 DAL 14 TYR 15 TRP 16 GLU 17 GLY 18 GLU 19 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code DAL _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _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 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 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 N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? 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 'Prochlorococcus marinus' 74547 Bacteria . Prochlorococcus marinus 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 . pRSFDuet-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '33 mM Prochlorosin 2.8, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 33 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '33 mM Prochlorosin 2.8, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 33 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '33 mM Prochlorosin 2.8, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 33 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.51 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model VNMRS _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_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH pressure 1 0 atm temperature 298 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH pressure 1 0 atm temperature 298 0.1 K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH pressure 1 0 atm temperature 310 0.1 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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 4.208 0.000 1 2 1 1 ALA HB H 1.640 0.004 1 3 1 1 ALA CA C 51.870 0.000 1 4 1 1 ALA CB C 19.570 0.000 1 5 2 2 ALA H H 8.687 0.003 1 6 2 2 ALA HA H 4.423 0.006 1 7 2 2 ALA HB H 1.426 0.005 1 8 2 2 ALA CA C 52.091 0.000 1 9 2 2 ALA CB C 19.579 0.000 1 10 2 2 ALA N N 123.244 0.000 1 11 3 3 CYS H H 8.619 0.004 1 12 3 3 CYS HA H 4.596 0.004 1 13 3 3 CYS HB2 H 2.928 0.010 2 14 3 3 CYS HB3 H 3.179 0.016 2 15 3 3 CYS CA C 55.799 0.000 1 16 3 3 CYS CB C 35.954 0.000 1 17 3 3 CYS N N 119.800 0.000 1 18 4 4 HIS H H 9.234 0.003 1 19 4 4 HIS HA H 4.805 0.123 1 20 4 4 HIS HB2 H 3.202 0.097 2 21 4 4 HIS HB3 H 3.445 0.084 2 22 4 4 HIS HD2 H 7.303 0.148 4 23 4 4 HIS HE1 H 6.873 0.000 4 24 4 4 HIS CB C 28.919 0.012 1 25 4 4 HIS N N 124.067 0.000 1 26 5 5 ASN H H 8.171 0.002 1 27 5 5 ASN HA H 4.833 0.003 1 28 5 5 ASN CB C 39.305 0.000 1 29 5 5 ASN N N 118.452 0.000 1 30 6 6 HIS H H 8.408 0.003 1 31 6 6 HIS HA H 4.627 0.002 1 32 6 6 HIS HB2 H 3.329 0.004 2 33 6 6 HIS HB3 H 3.329 0.004 2 34 6 6 HIS HD2 H 7.434 0.031 4 35 6 6 HIS HE1 H 7.338 0.000 4 36 6 6 HIS N N 117.408 0.000 1 37 7 7 ALA H H 8.656 0.002 1 38 7 7 ALA HA H 4.438 0.011 1 39 7 7 ALA HB H 1.444 0.004 1 40 7 7 ALA CA C 52.534 0.000 1 41 7 7 ALA CB C 17.946 0.000 1 42 7 7 ALA N N 126.677 0.000 1 43 8 8 PRO HA H 4.723 0.001 1 44 8 8 PRO HB3 H 2.406 0.000 2 45 8 8 PRO HG2 H 1.833 0.005 2 46 8 8 PRO HG3 H 2.066 0.002 2 47 8 8 PRO HD2 H 3.636 0.002 2 48 8 8 PRO HD3 H 3.724 0.029 2 49 8 8 PRO CA C 64.060 0.000 1 50 8 8 PRO CG C 24.794 0.001 1 51 8 8 PRO CD C 50.544 0.032 1 52 9 9 DAL H H 8.377 0.002 1 53 9 9 DAL N N 122.662 0.000 1 54 9 9 DAL HA H 4.851 0.002 1 55 9 9 DAL HB1 H 3.105 0.062 2 56 9 9 DAL HB2 H 2.909 0.005 2 57 10 10 MET H H 8.622 0.003 1 58 10 10 MET HA H 4.853 0.031 1 59 10 10 MET HB2 H 1.917 0.018 2 60 10 10 MET HB3 H 1.917 0.018 2 61 10 10 MET HG2 H 2.442 0.017 2 62 10 10 MET HG3 H 2.531 0.024 2 63 10 10 MET CA C 55.704 0.000 1 64 10 10 MET CB C 32.605 0.000 1 65 10 10 MET CG C 32.541 0.000 1 66 10 10 MET N N 123.899 0.000 1 67 11 11 PRO HA H 4.778 0.008 1 68 11 11 PRO HB2 H 1.988 0.008 2 69 11 11 PRO HB3 H 2.433 0.004 2 70 11 11 PRO HG2 H 2.064 0.005 2 71 11 11 PRO HG3 H 2.064 0.005 2 72 11 11 PRO HD2 H 3.503 0.005 2 73 11 11 PRO HD3 H 3.847 0.003 2 74 11 11 PRO CA C 61.904 0.000 1 75 11 11 PRO CB C 31.069 0.001 1 76 11 11 PRO CD C 50.826 0.006 1 77 12 12 PRO HA H 4.541 0.003 1 78 12 12 PRO HB2 H 2.044 0.006 2 79 12 12 PRO HB3 H 2.434 0.007 2 80 12 12 PRO HG2 H 2.156 0.005 2 81 12 12 PRO HG3 H 2.211 0.004 2 82 12 12 PRO HD2 H 3.744 0.004 2 83 12 12 PRO HD3 H 3.918 0.003 2 84 12 12 PRO CA C 63.900 0.000 1 85 12 12 PRO CB C 32.244 0.016 1 86 12 12 PRO CG C 27.931 0.004 1 87 12 12 PRO CD C 50.782 0.017 1 88 13 13 DAL H H 8.512 0.003 1 89 13 13 DAL N N 118.659 0.000 1 90 13 13 DAL HA H 4.594 0.008 1 91 13 13 DAL HB1 H 3.072 0.005 2 92 13 13 DAL HB2 H 2.989 0.003 2 93 14 14 TYR H H 8.128 0.004 1 94 14 14 TYR HA H 4.350 0.011 1 95 14 14 TYR HB2 H 2.915 0.012 2 96 14 14 TYR HB3 H 3.065 0.003 2 97 14 14 TYR HD1 H 6.803 0.005 3 98 14 14 TYR HD2 H 6.803 0.005 3 99 14 14 TYR HE1 H 6.723 0.009 3 100 14 14 TYR HE2 H 6.723 0.009 3 101 14 14 TYR CD1 C 133.421 0.000 1 102 14 14 TYR CD2 C 133.421 0.000 1 103 14 14 TYR CE1 C 118.405 0.000 1 104 14 14 TYR CE2 C 118.405 0.000 1 105 14 14 TYR N N 120.800 0.000 1 106 15 15 TRP H H 7.938 0.003 1 107 15 15 TRP HA H 4.717 0.003 1 108 15 15 TRP HB2 H 3.329 0.006 2 109 15 15 TRP HB3 H 3.329 0.006 2 110 15 15 TRP HD1 H 7.375 0.006 1 111 15 15 TRP HE1 H 10.265 0.007 1 112 15 15 TRP HE3 H 7.730 0.006 1 113 15 15 TRP HZ2 H 7.593 0.005 1 114 15 15 TRP HZ3 H 7.267 0.003 1 115 15 15 TRP HH2 H 7.366 0.025 1 116 15 15 TRP CA C 57.430 0.000 1 117 15 15 TRP CB C 29.141 0.000 1 118 15 15 TRP CD1 C 127.456 0.000 1 119 15 15 TRP CE3 C 121.417 0.000 1 120 15 15 TRP CZ2 C 115.030 0.000 1 121 15 15 TRP CZ3 C 122.517 0.000 1 122 15 15 TRP CH2 C 125.129 0.000 1 123 15 15 TRP N N 118.945 0.000 1 124 15 15 TRP NE1 N 129.363 0.000 1 125 16 16 GLU H H 8.147 0.005 1 126 16 16 GLU HA H 4.196 0.003 1 127 16 16 GLU HB2 H 1.967 0.007 2 128 16 16 GLU HB3 H 2.067 0.004 2 129 16 16 GLU HG2 H 2.199 0.014 2 130 16 16 GLU HG3 H 2.256 0.005 2 131 16 16 GLU CA C 57.126 0.000 1 132 16 16 GLU CB C 32.683 0.000 1 133 16 16 GLU CG C 32.689 0.007 1 134 16 16 GLU N N 120.687 0.000 1 135 17 17 GLY H H 8.332 0.005 1 136 17 17 GLY HA2 H 3.923 0.009 2 137 17 17 GLY HA3 H 4.134 0.006 2 138 17 17 GLY CA C 45.710 0.009 1 139 17 17 GLY N N 109.565 0.000 1 140 18 18 GLU H H 8.154 0.003 1 141 18 18 GLU HA H 4.606 0.007 1 142 18 18 GLU HB2 H 2.146 0.005 2 143 18 18 GLU HB3 H 2.348 0.004 2 144 18 18 GLU HG2 H 2.590 0.006 2 145 18 18 GLU HG3 H 2.590 0.006 2 146 18 18 GLU CB C 29.226 0.006 1 147 18 18 GLU CG C 33.087 0.000 1 148 18 18 GLU N N 118.855 0.000 1 149 19 19 CYS H H 8.412 0.002 1 150 19 19 CYS HA H 4.798 0.002 1 151 19 19 CYS HB2 H 3.002 0.013 2 152 19 19 CYS HB3 H 3.191 0.004 2 153 19 19 CYS CB C 37.357 0.025 1 stop_ save_