data_15103 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of NOWA cysteine rich domain 6 ; _BMRB_accession_number 15103 _BMRB_flat_file_name bmr15103.str _Entry_type original _Submission_date 2007-01-22 _Accession_date 2007-01-22 _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 Meier S. . . 2 Jensen P. R. . 3 Adamczyk P. . . 4 Bachinger H. P. . 5 Holstein T. W. . 6 Engel J. . . 7 Ozbek S. . . 8 Grzesiek S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 21 "15N chemical shifts" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-17 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15104 'NW domain 8' stop_ _Original_release_date 2007-10-17 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Sequence-structure and structure-function analysis in cysteine-rich domains forming the ultrastable nematocyst wall' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17362991 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Meier S. . . 2 Jensen P. R. . 3 Adamczyk P. . . 4 Bachinger H. P. . 5 Holstein T. W. . 6 Engel J. . . 7 Oezbek S. . . 8 Grzesiek S. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 368 _Journal_issue 3 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 718 _Page_last 728 _Year 2007 _Details . loop_ _Keyword 'composite biomaterial' 'disulfide rich' 'molecular evolution' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NW domain 6' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nw6 $Nematocyst_outer_wall_antigen 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_Nematocyst_outer_wall_antigen _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nematocyst_outer_wall_antigen _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; GSSSCPQFPSCSPSCAPQCS QQCCQQP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 645 GLY 2 646 SER 3 647 SER 4 648 SER 5 649 CYS 6 650 PRO 7 651 GLN 8 652 PHE 9 653 PRO 10 654 SER 11 655 CYS 12 656 SER 13 657 PRO 14 658 SER 15 659 CYS 16 660 ALA 17 661 PRO 18 662 GLN 19 663 CYS 20 664 SER 21 665 GLN 22 666 GLN 23 667 CYS 24 668 CYS 25 669 GLN 26 670 GLN 27 671 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2NX6 "Structure Of Nowa Cysteine Rich Domain 6" 100.00 27 100.00 100.00 2.02e-06 stop_ 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 $Nematocyst_outer_wall_antigen 'Hydra vulgaris' 6087 Eukaryota Metazoa Hydra vulgaris NOWA 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 $Nematocyst_outer_wall_antigen 'recombinant technology' bacteria Escherichia coli BL21(DE3) pGEV2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '0.5 mM peptide, 15N, 5 mM phosphate buffer, 95% H2O, 5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nematocyst_outer_wall_antigen 0.5 mM '[U-100% 15N]' D2O 5 % [U-2H] 'potassium phosphate' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et al' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Delaglio et al' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_pipp _Saveframe_category software _Name PIPP _Version 4.3.2 loop_ _Vendor _Address _Electronic_address 'Garrett D. et al' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample save_ save_3D_15N-separated_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated ROESY' _Sample_label $sample save_ save_15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample 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' 20 . mM pH 5.5 . pH pressure 1 . atm temperature 288 . 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 water H 1 protons ppm 4.773 internal direct . . . 1.000000000 water N 15 protons ppm 4.773 internal 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 NOESY' '2D TOCSY' '3D 15N-separated ROESY' '15N HSQC' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name nw6 _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 1 646 2 SER H H 8.80 0.05 1 2 646 2 SER N N 115.52 0.05 1 3 647 3 SER H H 8.62 0.05 1 4 647 3 SER N N 117.32 0.05 1 5 648 4 SER H H 8.39 0.05 1 6 648 4 SER N N 117.46 0.05 1 7 649 5 CYS H H 8.70 0.05 1 8 649 5 CYS N N 118.04 0.05 1 9 651 7 GLN H H 9.12 0.05 1 10 651 7 GLN N N 117.06 0.05 1 11 652 8 PHE H H 7.86 0.05 1 12 652 8 PHE N N 117.22 0.05 1 13 654 10 SER H H 8.43 0.05 1 14 654 10 SER N N 111.87 0.05 1 15 655 11 CYS H H 8.26 0.05 1 16 655 11 CYS N N 121.35 0.05 1 17 656 12 SER H H 9.02 0.05 1 18 656 12 SER N N 123.69 0.05 1 19 658 14 SER H H 8.03 0.05 1 20 658 14 SER N N 112.49 0.05 1 21 659 15 CYS H H 7.95 0.05 1 22 659 15 CYS N N 117.38 0.05 1 23 660 16 ALA H H 7.78 0.05 1 24 660 16 ALA N N 126.05 0.05 1 25 662 18 GLN H H 9.16 0.05 1 26 662 18 GLN N N 126.17 0.05 1 27 663 19 CYS H H 9.04 0.05 1 28 663 19 CYS N N 112.42 0.05 1 29 664 20 SER H H 9.27 0.05 1 30 664 20 SER N N 114.91 0.05 1 31 665 21 GLN H H 9.09 0.05 1 32 665 21 GLN N N 124.02 0.05 1 33 666 22 GLN H H 8.32 0.05 1 34 666 22 GLN N N 115.32 0.05 1 35 667 23 CYS H H 7.69 0.05 1 36 667 23 CYS N N 118.93 0.05 1 37 668 24 CYS H H 8.25 0.05 1 38 668 24 CYS N N 116.15 0.05 1 39 669 25 GLN H H 7.86 0.05 1 40 669 25 GLN N N 118.45 0.05 1 41 670 26 GLN H H 7.72 0.05 1 42 670 26 GLN N N 122.06 0.05 1 stop_ save_