data_5271 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pseudocontact chemical shifts for [Fe(II)/Zn(II)]Dx ; _BMRB_accession_number 5271 _BMRB_flat_file_name bmr5271.str _Entry_type original _Submission_date 2002-02-01 _Accession_date 2002-02-01 _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 Goodfellow Brian J . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 101 "13C chemical shifts" 48 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-01-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5249 'Backbone chemical shifts for desulforedoxin' 5260 'Pseudocontact chemical shifts for [Fe(II)/Fe(II)]Dx' stop_ _Original_release_date 2003-01-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Zinc substituted Desulfovibrio gigas desulforedoxin: resolving subunit degeneracy with non-symmetric pseudocontact shifts ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12237467 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goodfellow Brian J. . 2 Nunes Sofia . . 3 Rusnak Frank . . 4 Moura Isabel . . 5 Ascenso Carla . . 6 Moura Jose J.G. . 7 Volkman Brian F. . 8 Markley John L. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 11 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2464 _Page_last 2470 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_Fe(II)_Zn(II)Dx _Saveframe_category molecular_system _Mol_system_name desulforedoxin _Abbreviation_common Dx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'desulforedoxin, chain A' $Dx 'desulforedoxin, chain B' $Dx 'iron ion, 1' $FE2 'zinc ion, 1' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic yes _System_thiol_state 'all other bound' loop_ _Biological_function 'possible electron transfer protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Dx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common desulforedoxin _Abbreviation_common Dx _Molecular_mass 4000 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; ANEGDVYKCELCGQVVKVLE EGGGTLVCCGEDMVKQ ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASN 3 GLU 4 GLY 5 ASP 6 VAL 7 TYR 8 LYS 9 CYS 10 GLU 11 LEU 12 CYS 13 GLY 14 GLN 15 VAL 16 VAL 17 LYS 18 VAL 19 LEU 20 GLU 21 GLU 22 GLY 23 GLY 24 GLY 25 THR 26 LEU 27 VAL 28 CYS 29 CYS 30 GLY 31 GLU 32 ASP 33 MET 34 VAL 35 LYS 36 GLN stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 GenBank AAA23365 desulforedoxin 100.00 37 100.00 100.00 4.44e-11 SWISS-PROT P00273 'Desulforedoxin (DX)' 100.00 37 100.00 100.00 4.44e-11 PDB 1DHG 'Hg-Substituted Desulforedoxin' 100.00 36 100.00 100.00 4.71e-11 PDB 1DXG 'Crystal Structure Of Desulforedoxin From Desulfovibrio Gigas At 1.8 A Resolution' 100.00 36 100.00 100.00 4.71e-11 PDB 1CFW 'Ga-Substituted Desulforedoxin' 100.00 36 100.00 100.00 4.71e-11 PDB 1DCD 'Desulforedoxin Complexed With Cd2+' 100.00 36 100.00 100.00 4.71e-11 BMRB 5249 desulforedoxin 100.00 36 100.00 100.00 4.71e-11 BMRB 5260 desulforedoxin 100.00 36 100.00 100.00 4.71e-11 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 09:47:52 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_FE2 _Saveframe_category ligand _Mol_type non-polymer _Name_common "FE2 (FE (II) ION)" _BMRB_code . _PDB_code FE2 _Molecular_mass 55.845 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 09:49:50 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 2 . ? stop_ _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 $Dx 'Desulfovibrio gigas' 879 Bacteria . Desulfovibrio gigas 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 $Dx 'recombinant technology' . . . . . 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 $Dx 2.0 mM . $ZN 1.0 mM . $FE2 1.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'data processing' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.100 loop_ _Task 'peak assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label $sample_1 save_ save_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $sample_1 save_ save_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 0.01 n/a temperature 303.0 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'desulforedoxin, chain B' _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 . 2 ASN N N 114.16 0.07 1 2 . 2 ASN H H 7.780 0.013 1 3 . 2 ASN CA C 54.23 0.18 1 4 . 2 ASN HA H 4.195 0.013 1 5 . 3 GLU N N 121.10 0.07 1 6 . 3 GLU H H 8.584 0.013 1 7 . 3 GLU CA C 60.59 0.18 1 8 . 3 GLU HA H 2.942 0.013 1 9 . 4 GLY N N 114.49 0.07 1 10 . 4 GLY H H 8.609 0.013 1 11 . 4 GLY CA C 47.22 0.18 1 12 . 4 GLY HA2 H 3.318 0.013 1 13 . 4 GLY HA3 H 4.130 0.013 1 14 . 5 ASP N N 121.42 0.07 1 15 . 5 ASP H H 7.603 0.013 1 16 . 5 ASP CA C 57.24 0.18 1 17 . 5 ASP HA H 4.180 0.013 1 18 . 6 VAL N N 121.55 0.07 1 19 . 6 VAL H H 8.476 0.013 1 20 . 6 VAL CA C 63.32 0.18 1 21 . 6 VAL HA H 4.672 0.013 1 22 . 7 TYR N N 125.77 0.07 1 23 . 7 TYR H H 8.765 0.013 1 24 . 7 TYR CA C 59.28 0.18 1 25 . 7 TYR HA H 4.726 0.013 1 26 . 8 LYS N N 121.40 0.07 1 27 . 8 LYS H H 8.795 0.013 1 28 . 8 LYS CA C 56.05 0.18 1 29 . 8 LYS HA H 5.309 0.013 1 30 . 9 CYS N N 129.40 0.07 1 31 . 9 CYS H H 9.226 0.013 1 32 . 9 CYS CA C 59.80 0.18 1 33 . 9 CYS HA H 4.785 0.013 1 34 . 10 GLU N N 129.07 0.07 1 35 . 10 GLU H H 9.425 0.013 1 36 . 10 GLU CA C 60.32 0.18 1 37 . 10 GLU HA H 4.062 0.013 1 38 . 11 LEU N N 122.82 0.07 1 39 . 11 LEU H H 8.978 0.013 1 40 . 11 LEU CA C 60.57 0.18 1 41 . 11 LEU HA H 4.365 0.013 1 42 . 12 CYS N N 120.29 0.07 1 43 . 12 CYS H H 9.164 0.013 1 44 . 12 CYS CA C 61.38 0.18 1 45 . 12 CYS HA H 4.852 0.013 1 46 . 13 GLY N N 113.14 0.07 1 47 . 13 GLY H H 7.596 0.013 1 48 . 13 GLY CA C 48.06 0.18 1 49 . 13 GLY HA2 H 4.101 0.013 1 50 . 13 GLY HA3 H 3.558 0.013 1 51 . 14 GLN N N 123.54 0.07 1 52 . 14 GLN H H 8.458 0.013 1 53 . 14 GLN CA C 60.48 0.18 1 54 . 14 GLN HA H 3.867 0.013 1 55 . 15 VAL N N 123.56 0.07 1 56 . 15 VAL H H 8.377 0.013 1 57 . 15 VAL CA C 63.15 0.18 1 58 . 15 VAL HA H 4.973 0.013 1 59 . 16 VAL N N 118.18 0.07 1 60 . 16 VAL H H 9.201 0.013 1 61 . 16 VAL CA C 59.79 0.18 1 62 . 16 VAL HA H 5.240 0.013 1 63 . 17 LYS N N 120.75 0.07 1 64 . 17 LYS H H 8.781 0.013 1 65 . 17 LYS CA C 55.43 0.18 1 66 . 17 LYS HA H 5.072 0.013 1 67 . 18 VAL N N 125.71 0.07 1 68 . 18 VAL H H 8.589 0.013 1 69 . 18 VAL CA C 65.63 0.18 1 70 . 18 VAL HA H 3.261 0.013 1 71 . 19 LEU N N 130.71 0.07 1 72 . 19 LEU H H 8.855 0.013 1 73 . 19 LEU CA C 57.79 0.18 1 74 . 19 LEU HA H 4.141 0.013 1 75 . 20 GLU N N 116.00 0.07 1 76 . 20 GLU H H 7.053 0.013 1 77 . 20 GLU CA C 56.96 0.18 1 78 . 20 GLU HA H 4.335 0.013 1 79 . 21 GLU N N 123.07 0.07 1 80 . 21 GLU H H 8.289 0.013 1 81 . 26 LEU N N 127.40 0.07 1 82 . 26 LEU H H 8.975 0.013 1 83 . 27 VAL CA C 64.27 0.18 1 84 . 27 VAL HA H 4.940 0.013 1 85 . 28 CYS N N 127.36 0.07 1 86 . 28 CYS H H 8.623 0.013 1 87 . 28 CYS CA C 63.15 0.18 1 88 . 28 CYS HA H 4.489 0.013 1 89 . 29 CYS N N 123.99 0.07 1 90 . 29 CYS H H 7.291 0.013 1 91 . 29 CYS CA C 65.79 0.18 1 92 . 29 CYS HA H 3.975 0.013 1 93 . 30 GLY N N 101.72 0.07 1 94 . 30 GLY H H 8.378 0.013 1 95 . 30 GLY CA C 45.59 0.18 1 96 . 30 GLY HA2 H 3.865 0.013 1 97 . 31 GLU N N 121.53 0.07 1 98 . 31 GLU H H 8.266 0.013 1 99 . 31 GLU CA C 56.47 0.18 1 100 . 31 GLU HA H 4.993 0.013 1 101 . 32 ASP N N 127.25 0.07 1 102 . 32 ASP H H 9.161 0.013 1 103 . 32 ASP CA C 58.16 0.18 1 104 . 32 ASP HA H 5.071 0.013 1 105 . 33 MET N N 122.28 0.07 1 106 . 33 MET H H 8.765 0.013 1 107 . 33 MET CA C 59.54 0.013 1 108 . 33 MET HA H 4.579 0.013 1 109 . 34 VAL N N 123.10 0.07 1 110 . 34 VAL H H 9.305 0.013 1 111 . 34 VAL CA C 64.77 0.18 1 112 . 34 VAL HA H 4.196 0.013 1 113 . 35 LYS N N 134.17 0.07 1 114 . 35 LYS H H 8.814 0.013 1 115 . 35 LYS CA C 59.71 0.18 1 116 . 35 LYS HA H 3.152 0.013 1 117 . 36 GLN N N 132.04 0.07 1 118 . 36 GLN H H 8.591 0.013 1 119 . 36 GLN CA C 57.90 0.18 1 120 . 36 GLN HA H 3.873 0.013 1 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'desulforedoxin, chain A' _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 ALA CA C 52.89 0.18 1 2 . 1 ALA HA H 3.264 0.013 1 3 . 2 ASN N N 114.73 0.07 1 4 . 2 ASN H H 8.307 0.013 1 5 . 2 ASN CA C 54.73 0.18 1 6 . 2 ASN HA H 4.723 0.013 1 7 . 3 GLU N N 121.45 0.07 1 8 . 3 GLU H H 8.960 0.013 1 9 . 3 GLU CA C 60.93 0.18 1 10 . 3 GLU HA H 3.333 0.013 1 11 . 4 GLY N N 114.77 0.07 1 12 . 4 GLY H H 8.889 0.013 1 13 . 4 GLY CA C 47.09 0.18 1 14 . 4 GLY HA2 H 3.159 0.013 1 15 . 4 GLY HA3 H 4.143 0.013 1 16 . 5 ASP N N 121.70 0.07 1 17 . 5 ASP H H 7.924 0.013 1 18 . 5 ASP CA C 57.57 0.18 1 19 . 5 ASP HA H 4.406 0.013 1 20 . 6 VAL N N 121.75 0.07 1 21 . 6 VAL H H 8.652 0.013 1 22 . 6 VAL CA C 63.45 0.18 1 23 . 6 VAL HA H 4.778 0.013 1 24 . 7 TYR N N 125.90 0.07 1 25 . 7 TYR H H 8.817 0.013 1 26 . 7 TYR CA C 59.50 0.18 1 27 . 7 TYR HA H 4.882 0.013 1 28 . 16 VAL N N 117.72 0.07 1 29 . 16 VAL H H 8.880 0.013 1 30 . 17 LYS N N 120.73 0.07 1 31 . 17 LYS H H 8.719 0.013 1 32 . 17 LYS CA C 55.52 0.18 1 33 . 17 LYS HA H 5.179 0.013 1 34 . 18 VAL N N 126.07 0.07 1 35 . 18 VAL H H 8.898 0.013 1 36 . 18 VAL CA C 66.14 0.18 1 37 . 18 VAL HA H 3.816 0.013 1 38 . 19 LEU N N 131.03 0.07 1 39 . 19 LEU H H 9.263 0.013 1 40 . 19 LEU CA C 57.97 0.18 1 41 . 19 LEU HA H 4.326 0.013 1 42 . 20 GLU N N 116.32 0.07 1 43 . 20 GLU H H 7.493 0.013 1 44 . 20 GLU CA C 57.21 0.18 1 45 . 20 GLU HA H 4.551 0.013 1 46 . 21 GLU N N 122.99 0.07 1 47 . 21 GLU H H 8.660 0.013 1 48 . 21 GLU CA C 58.65 0.18 1 49 . 21 GLU HA H 4.061 0.013 1 50 . 22 GLY N N 106.53 0.07 1 51 . 22 GLY H H 7.184 0.013 1 52 . 22 GLY CA C 47.44 0.18 1 53 . 22 GLY HA2 H 3.896 0.013 1 54 . 23 GLY N N 102.84 0.07 1 55 . 23 GLY H H 7.905 0.013 1 56 . 24 GLY N N 112.58 0.07 1 57 . 24 GLY H H 8.520 0.013 1 58 . 24 GLY CA C 49.11 0.18 1 59 . 24 GLY HA2 H 4.759 0.013 1 60 . 25 THR N N 120.05 0.07 1 61 . 25 THR H H 8.847 0.013 1 62 . 25 THR CA C 64.36 0.18 1 63 . 25 THR HA H 4.051 0.013 1 64 . 26 LEU N N 126.98 0.07 1 65 . 26 LEU H H 7.968 0.013 1 66 . 26 LEU CA C 57.36 0.18 1 67 . 26 LEU HA H 4.438 0.013 1 68 . 32 ASP N N 126.47 0.18 1 69 . 32 ASP H H 8.177 0.013 1 70 . 34 VAL CA C 64.74 0.18 1 71 . 34 VAL HA H 4.046 0.013 1 72 . 35 LYS N N 134.18 0.07 1 73 . 35 LYS H H 8.788 0.013 1 74 . 35 LYS CA C 59.78 0.18 1 75 . 35 LYS HA H 3.221 0.013 1 76 . 36 GLN N N 132.04 0.07 1 77 . 36 GLN H H 8.591 0.013 1 78 . 36 GLN CA C 58.12 0.18 1 79 . 36 GLN HA H 4.039 0.013 1 stop_ save_