data_6672 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N hyperfine shifts assignment for rubredoxin (V44A) from Clostridium pasteurianum in the reduced state ; _BMRB_accession_number 6672 _BMRB_flat_file_name bmr6672.str _Entry_type original _Submission_date 2005-06-08 _Accession_date 2005-06-08 _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 Lin I-Jin . . 2 Gebel Erika B. . 3 Machonkin Timothy E. . 4 Westler William M. . 5 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "15N chemical shifts" 12 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-12-22 original author . stop_ _Original_release_date 2005-12-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Changes in hydrogen-bond strengths explain reduction potentials in 10 rubredoxin variants. ; _Citation_status published _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 Lin I-Jin . . 2 Gebel Erika . . 3 Machonkin Timothy . . 4 Westler William . . 5 Markley John L. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 11 _Journal_issue 102 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14581 _Page_last 14586 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rubredoxin (V44A)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'rubredoxin (V44A)' $rubredoxin 'FE (III) ION' $FE stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_rubredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rubredoxin _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; MKKYTCTVCGYYNPEDGDPD NGVNPGTDFKDIPDDWVCCP LCGAKDQFEEVEE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 TYR 5 THR 6 CYS 7 THR 8 VAL 9 CYS 10 GLY 11 TYR 12 TYR 13 ASN 14 PRO 15 GLU 16 ASP 17 GLY 18 ASP 19 PRO 20 ASP 21 ASN 22 GLY 23 VAL 24 ASN 25 PRO 26 GLY 27 THR 28 ASP 29 PHE 30 LYS 31 ASP 32 ILE 33 PRO 34 ASP 35 ASP 36 TRP 37 VAL 38 CYS 39 CYS 40 PRO 41 LEU 42 CYS 43 GLY 44 ALA 45 LYS 46 ASP 47 GLN 48 PHE 49 GLU 50 GLU 51 VAL 52 GLU 53 GLU 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 BMRB 6671 rubredoxin 100.00 53 100.00 100.00 1.18e-29 stop_ save_ ############# # Ligands # ############# save_FE _Saveframe_category ligand _Mol_type non-polymer _Name_common "FE (FE (III) ION)" _BMRB_code . _PDB_code FE _Molecular_mass 55.845 _Mol_charge 3 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 8 14:33:55 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 3 . ? 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 $rubredoxin 'Clostridium pasteurianum' 1501 Bacteria . Clostridium pasteurianum 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 $rubredoxin 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_reduced_rubredoxin_(V44A) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $rubredoxin . mM 4 8 [U-15N] 'phospate buffer' 50 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1D_15N_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 15N' _Sample_label $reduced_rubredoxin_(V44A) save_ save_1D_15N _Saveframe_category NMR_applied_experiment _Experiment_name '1D 15N' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_50mM_phospate_buffer_pH6 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . pH temperature 293 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $reduced_rubredoxin_(V44A) stop_ _Sample_conditions_label $50mM_phospate_buffer_pH6 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'rubredoxin (V44A)' _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 6 6 CYS N N 298 0.5 5 2 7 7 THR N N 266 0.5 1 3 8 8 VAL N N 484 0.5 1 4 9 9 CYS N N -30 0.5 5 5 10 10 GLY N N 214 0.5 5 6 11 11 TYR N N 397 0.5 1 7 39 39 CYS N N 277 0.5 5 8 40 40 PRO N N 277 0.5 1 9 41 41 LEU N N 466 0.5 1 10 42 42 CYS N N -30 0.5 5 11 43 43 GLY N N 214 0.5 5 12 44 44 ALA N N 386 0.5 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 1 4 5 7 10 11 stop_ save_