data_16041 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; FLNCCPGCCMEP_ReAsH_motif ; _BMRB_accession_number 16041 _BMRB_flat_file_name bmr16041.str _Entry_type original _Submission_date 2008-11-24 _Accession_date 2008-11-24 _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 Madani Fatemeh . . 2 Lind Jesper . . 3 Damberg Peter . . 4 Adams Stephen R. . 5 Tsien Roger Y. . 6 Graslund Astrid O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-10 update author 'add conformer coordinate sets' 2009-04-27 update BMRB 'complete entry citation' 2009-03-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Hairpin Structure of a Biarsenical-Tetracysteine Motif Determined by NMR' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19281235 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Madani Fatemeh . . 2 Lind Jesper . . 3 Damberg Peter . . 4 Adams Stephen R. . 5 Tsien Roger Y. . 6 Graslund Astrid O. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 131 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4613 _Page_last 4615 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FLNCCPGCCMEP_ReAsH_motif _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FLNCCPGCCMEP $FLNCCPGCCMEP 'ReAsH, resorufin arsenical hairpin binder' $ReAsH stop_ _System_molecular_weight 1771.32 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FLNCCPGCCMEP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FLNCCPGCCMEP _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence FLNCCPGCCMEP loop_ _Residue_seq_code _Residue_label 1 PHE 2 LEU 3 ASN 4 CYS 5 CYS 6 PRO 7 GLY 8 CYS 9 CYS 10 MET 11 GLU 12 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ReAsH _Saveframe_category ligand _Mol_type non-polymer _Name_common ReAsH _Molecular_mass . _Details . _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FLNCCPGCCMEP . . . . . . 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 $FLNCCPGCCMEP 'chemical synthesis' . . . . . 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 $FLNCCPGCCMEP 0.6 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _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_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 temperature 278 . K pH 7.4 . pH pressure 1 . atm 'ionic strength' 25 . mM 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 4.96 internal direct . . . 1 water C 13 protons ppm 4.96 internal indirect . . . 0.25 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 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-13C HSQC' 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 FLNCCPGCCMEP _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 PHE H H 8.148 0.006 1 2 1 1 PHE HA H 4.336 0.007 1 3 1 1 PHE HB2 H 3.248 0.004 2 4 1 1 PHE HB3 H 2.734 0.008 2 5 1 1 PHE HD1 H 6.554 0.005 3 6 1 1 PHE HE1 H 6.550 0.003 3 7 1 1 PHE HZ H 6.470 0.000 1 8 2 2 LEU H H 8.023 0.001 1 9 2 2 LEU HA H 4.314 0.011 1 10 2 2 LEU HB2 H 1.519 0.008 2 11 2 2 LEU HB3 H 1.470 0.015 2 12 2 2 LEU HD1 H 0.809 0.005 2 13 2 2 LEU HD2 H 0.847 0.000 2 14 2 2 LEU HG H 1.502 0.000 1 15 3 3 ASN H H 9.660 0.003 1 16 3 3 ASN HA H 4.307 0.005 1 17 3 3 ASN HB2 H 2.882 0.002 2 18 3 3 ASN HB3 H 2.756 0.012 2 19 3 3 ASN HD21 H 7.067 0.012 2 20 3 3 ASN HD22 H 7.793 0.005 2 21 4 4 CYS H H 7.848 0.002 1 22 4 4 CYS HA H 4.609 0.002 1 23 4 4 CYS HB2 H 3.180 0.002 2 24 5 5 CYS H H 9.854 0.004 1 25 5 5 CYS HA H 5.015 0.008 1 26 5 5 CYS HB2 H 3.067 0.005 2 27 5 5 CYS HB3 H 3.300 0.005 2 28 6 6 PRO HA H 4.231 0.001 1 29 6 6 PRO HB2 H 2.244 0.008 2 30 6 6 PRO HB3 H 1.873 0.014 2 31 6 6 PRO HD2 H 3.794 0.003 2 32 6 6 PRO HD3 H 3.667 0.007 2 33 6 6 PRO HG2 H 1.955 0.003 2 34 6 6 PRO HG3 H 2.094 0.006 2 35 7 7 GLY H H 8.602 0.002 1 36 7 7 GLY HA2 H 4.105 0.014 2 37 7 7 GLY HA3 H 3.795 0.007 2 38 8 8 CYS H H 8.029 0.005 1 39 8 8 CYS HA H 4.745 0.001 1 40 8 8 CYS HB2 H 3.071 0.004 2 41 8 8 CYS HB3 H 2.882 0.003 2 42 9 9 CYS H H 9.253 0.002 1 43 9 9 CYS HA H 4.178 0.006 1 44 9 9 CYS HB2 H 3.400 0.010 2 45 9 9 CYS HB3 H 3.458 0.005 2 46 10 10 MET H H 8.459 0.003 1 47 10 10 MET HA H 4.375 0.002 1 48 10 10 MET HB2 H 1.953 0.007 2 49 10 10 MET HB3 H 2.074 0.005 2 50 10 10 MET HE H 2.057 0.003 1 51 10 10 MET HG2 H 2.416 0.002 2 52 11 11 GLU H H 8.531 0.002 1 53 11 11 GLU HA H 4.571 0.001 1 54 11 11 GLU HB2 H 1.917 0.008 2 55 11 11 GLU HB3 H 2.026 0.007 2 56 11 11 GLU HG2 H 2.225 0.002 2 57 12 12 PRO HA H 4.298 0.002 1 58 12 12 PRO HB2 H 2.251 0.001 2 59 12 12 PRO HD2 H 3.795 0.004 2 60 12 12 PRO HD3 H 3.670 0.001 2 stop_ save_