data_30787 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of citrulassin F ; _BMRB_accession_number 30787 _BMRB_flat_file_name bmr30787.str _Entry_type original _Submission_date 2020-08-13 _Accession_date 2020-08-13 _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 Harris L. A. . 2 Mitchell D. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-14 original BMRB . stop_ _Original_release_date 2020-10-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Reactivity-Based Screening for Citrulline-Containing Natural Products Reveals a Family of Bacterial Peptidyl Arginine Deiminases ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33249828 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harris Lonnie A. . 2 Saint-Vincent Patricia . . 3 Guo Xiaorui . . 4 Hudson Graham A. . 5 DiCaprio Adam J. . 6 Zhu Lingyang . . 7 Mitchell Douglas A. . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume . _Journal_issue . _Journal_ISSN 1554-8937 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Citrulassin F' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 1658.924 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; LLGRSGNDRLILSKN ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LEU 3 GLY 4 ARG 5 SER 6 GLY 7 ASN 8 ASP 9 ARG 10 LEU 11 ILE 12 LEU 13 SER 14 LYS 15 ASN 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 $entity_1 'Streptomyces avermitilis' 33903 Bacteria . Streptomyces avermitilis 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' . Streptomyces avermitilis . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mg/mL citrulassin F, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mg/mL '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' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . 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 OneNMR _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2 . 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 . H 1 . ppm . . . . . . 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 TOCSY' '2D 1H-1H NOESY' 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 unit_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 LEU H H 8.061 0.002 1 2 1 1 LEU HA H 4.492 0.000 1 3 1 1 LEU HB2 H 1.841 0.000 2 4 1 1 LEU HB3 H 1.841 0.000 2 5 1 1 LEU HG H 1.950 0.000 1 6 2 2 LEU H H 8.791 0.002 1 7 2 2 LEU HA H 4.865 0.000 1 8 2 2 LEU HB2 H 1.588 0.000 2 9 2 2 LEU HB3 H 1.588 0.000 2 10 2 2 LEU HG H 1.708 0.000 1 11 3 3 GLY H H 8.585 0.000 1 12 3 3 GLY HA2 H 4.265 0.000 1 13 3 3 GLY HA3 H 4.265 0.000 1 14 4 4 ARG H H 8.466 0.000 1 15 4 4 ARG HA H 4.564 0.000 1 16 4 4 ARG HB2 H 2.020 0.000 2 17 4 4 ARG HB3 H 2.166 0.000 2 18 5 5 SER H H 8.158 0.000 1 19 5 5 SER HA H 4.757 0.000 1 20 5 5 SER HB2 H 4.038 0.000 2 21 5 5 SER HB3 H 4.038 0.000 2 22 6 6 GLY H H 7.757 0.000 1 23 6 6 GLY HA2 H 3.925 0.000 2 24 6 6 GLY HA3 H 4.080 0.000 2 25 7 7 ASN H H 8.343 0.003 1 26 7 7 ASN HA H 5.245 0.000 1 27 8 8 ASP H H 9.788 0.000 1 28 8 8 ASP HA H 4.880 0.000 1 29 9 9 ARG H H 8.771 0.000 1 30 9 9 ARG HA H 4.248 0.000 1 31 9 9 ARG HB2 H 1.894 0.000 2 32 9 9 ARG HB3 H 2.061 0.000 2 33 9 9 ARG HD2 H 3.374 0.000 1 34 9 9 ARG HD3 H 3.453 0.000 2 35 10 10 LEU H H 7.756 0.001 1 36 10 10 LEU HA H 4.716 0.000 1 37 10 10 LEU HB2 H 1.658 0.000 2 38 10 10 LEU HB3 H 2.009 0.000 2 39 10 10 LEU HG H 1.860 0.000 1 40 11 11 ILE H H 8.588 0.002 1 41 11 11 ILE HA H 3.790 0.000 1 42 11 11 ILE HG12 H 1.521 0.000 2 43 12 12 LEU H H 7.293 0.001 1 44 12 12 LEU HA H 5.000 0.000 1 45 12 12 LEU HB2 H 1.113 0.000 2 46 12 12 LEU HB3 H 1.161 0.000 2 47 12 12 LEU HG H 1.523 0.000 1 48 13 13 SER H H 8.815 0.000 1 49 13 13 SER HA H 4.844 0.000 1 50 13 13 SER HB2 H 4.118 0.000 2 51 13 13 SER HB3 H 4.165 0.000 2 52 14 14 LYS H H 8.997 0.001 1 53 14 14 LYS HA H 4.561 0.000 1 54 14 14 LYS HB2 H 1.976 0.000 2 55 14 14 LYS HB3 H 2.063 0.000 2 56 14 14 LYS HD2 H 1.596 0.000 2 57 14 14 LYS HD3 H 1.668 0.000 2 58 15 15 ASN H H 8.249 0.000 1 59 15 15 ASN HA H 4.732 0.000 1 stop_ save_