data_5096 #Corrected using PDB structure: 1FU9A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 10 Y HA 5.17 4.40 # 24 Y HA 2.92 3.70 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 N/A N/A N/A N/A -0.28 # #bmr5096.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5096.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.06 N/A N/A N/A N/A +/-0.11 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.674 N/A N/A N/A N/A 0.631 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.173 N/A N/A N/A N/A 0.308 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a CCHH mutant of the ninth CCHC Zinc Finger of U-shaped ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kowalski K. . . 2 Mackay J. P. . stop_ _BMRB_accession_number 5096 _BMRB_flat_file_name bmr5096.str _Entry_type new _Submission_date 2001-08-02 _Accession_date 2001-08-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 182 'coupling constants' 24 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Characterization of the Conserved Interaction between GATA and FOG Family Proteins ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22218026 _PubMed_ID 12110675 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kowalski K. . . 2 Liew C. K. . 3 Matthews J. M. . 4 Gell D. A. . 5 Crossley M. . . 6 Mackay J. P. . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume 277 _Journal_issue 38 _Page_first 35720 _Page_last 35729 _Year 2002 loop_ _Keyword "zinc finger" "protein-protein interaction" "transcription" stop_ save_ ################################## # Molecular system description # ################################## save_system_U-shaped _Saveframe_category molecular_system _Mol_system_name "U-SHAPED TRANSCRIPTIONAL COFACTOR" _Abbreviation_common U-shaped _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "U-shaped transcriptional cofactor" $Ush-F9_C32H "ZINC ION" $ZN_2+ stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1JN7 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_Ush-F9_C32H _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "U-shaped ninth zinc finger domain" _Name_variant C32H _Abbreviation_common "Ush-F9 C32H" _Mol_thiol_state 'all other bound' ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; GSAAEVMKKYCSTCDISFNY VKTYLAHKQFYHKNKP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ALA 4 ALA 5 GLU 6 VAL 7 MET 8 LYS 9 LYS 10 TYR 11 CYS 12 SER 13 THR 14 CYS 15 ASP 16 ILE 17 SER 18 PHE 19 ASN 20 TYR 21 VAL 22 LYS 23 THR 24 TYR 25 LEU 26 ALA 27 HIS 28 LYS 29 GLN 30 PHE 31 TYR 32 HIS 33 LYS 34 ASN 35 LYS 36 PRO stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-29 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 1JN7 "A Chain A, Solution Structure Of A CchhMutant Of The Ninth Cchc Zinc Finger Of U-Shaped" 100.00 36 100 100 4e-15 stop_ save_ ############# # Ligands # ############# save_ZN_2+ _Saveframe_category ligand _Mol_type non-polymer _Name_common 'ZINC (II) ION' _Abbreviation_common Zn _Name_IUPAC . _BMRB_code ZN_2+ _PDB_code ZN _Mol_empirical_formula Zn1 _Mol_charge 2+ _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN ? 2+ ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single "metal coordination" "ZINC ION" . . ZN "U-shaped transcriptional cofactor" 11 CYS SG single "metal coordination" "ZINC ION" . . ZN "U-shaped transcriptional cofactor" 14 CYS SG single "metal coordination" "ZINC ION" . . ZN "U-shaped transcriptional cofactor" 27 HIS NE2 single "metal coordination" "ZINC ION" . . ZN "U-shaped transcriptional cofactor" 32 HIS NE2 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ush-F9_C32H "fruit fly" 7227 Eukaryota Metazoa Drosophila melanogaster 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 $Ush-F9_C32H 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; TCEP is tris(2-carboxyethyl)phosphine, a reducing agent. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ush-F9_C32H 1.0 mM . ZnSO4 1.5 mM . TCEP 1.5 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ush-F9_C32H 0.5 mM "[U-95% 15N]" ZnSO4 0.75 mM . TCEP 0.75 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task processing stop_ _Details Bruker save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task "structure solution" stop_ _Details "Guntert et al" save_ save_CNS _Saveframe_category software _Name CNS _Version 0.5 loop_ _Task refinement stop_ _Details "Brunger et al" save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D NOESY TOCSY DQF-COSY E-COSY HNHA ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 n/a temperature 293 0.1 K 'ionic strength' 1.5 . mM pressure 1 . atm stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 n/a temperature 293 0.1 K 'ionic strength' 0.75 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "U-shaped transcriptional cofactor" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 SER HA H 4.53 0.000 1 2 2 SER HB2 H 3.93 0.000 2 3 3 ALA H H 8.62 0.002 1 4 3 ALA HA H 4.32 0.002 1 5 3 ALA HB H 1.43 0.003 1 6 4 ALA H H 8.29 0.004 1 7 4 ALA HA H 4.25 0.003 1 8 4 ALA HB H 1.40 0.001 1 9 5 GLU H H 8.25 0.001 1 10 5 GLU HA H 4.25 0.000 1 11 5 GLU HB2 H 2.09 0.004 2 12 5 GLU HB3 H 2.03 0.004 2 13 5 GLU HG2 H 2.33 0.007 2 14 6 VAL H H 8.07 0.003 1 15 6 VAL HA H 4.04 0.000 1 16 6 VAL HB H 2.13 0.001 1 17 6 VAL HG1 H 0.99 0.006 2 18 6 VAL HG2 H 0.95 0.001 2 19 7 MET H H 8.24 0.000 1 20 7 MET HA H 4.46 0.004 1 21 7 MET HB2 H 2.06 0.004 2 22 7 MET HG2 H 2.64 0.002 2 23 7 MET HG3 H 2.53 0.008 2 24 8 LYS H H 8.00 0.000 1 25 8 LYS HA H 4.22 0.001 1 26 8 LYS HB2 H 1.82 0.001 2 27 8 LYS HB3 H 1.77 0.001 2 28 8 LYS HG2 H 1.47 0.003 2 29 8 LYS HG3 H 1.37 0.001 2 30 8 LYS HD2 H 1.70 0.001 2 31 9 LYS H H 8.26 0.002 1 32 9 LYS HA H 4.06 0.006 1 33 9 LYS HB2 H 1.69 0.001 2 34 9 LYS HB3 H 1.57 0.004 2 35 9 LYS HG2 H 1.15 0.005 2 36 9 LYS HD2 H 1.29 0.000 2 37 9 LYS HE2 H 2.92 0.000 2 38 10 TYR H H 7.22 0.001 1 39 10 TYR HA H 5.21 0.004 1 40 10 TYR HB2 H 2.96 0.003 2 41 10 TYR HB3 H 2.59 0.003 2 42 10 TYR HE1 H 6.59 0.001 3 43 10 TYR HD1 H 6.91 0.003 3 44 11 CYS H H 8.79 0.002 1 45 11 CYS HA H 4.82 0.000 1 46 11 CYS HB3 H 3.04 0.002 2 47 11 CYS HB2 H 2.95 0.003 2 48 12 SER H H 9.11 0.001 1 49 12 SER HA H 4.09 0.000 1 50 12 SER HB2 H 4.13 0.000 2 51 12 SER HB3 H 4.00 0.001 2 52 13 THR H H 8.00 0.001 1 53 13 THR HB H 3.85 0.005 1 54 13 THR HA H 4.09 0.001 1 55 13 THR HG2 H 1.29 0.001 1 56 14 CYS H H 8.25 0.002 1 57 14 CYS HA H 4.17 0.001 1 58 14 CYS HB3 H 3.10 0.002 2 59 14 CYS HB2 H 2.51 0.004 2 60 15 ASP H H 8.05 0.002 1 61 15 ASP HA H 4.14 0.000 1 62 15 ASP HB3 H 3.29 0.001 2 63 15 ASP HB2 H 2.48 0.001 2 64 16 ILE H H 6.83 0.003 1 65 16 ILE HA H 4.23 0.001 1 66 16 ILE HB H 0.98 0.002 1 67 16 ILE HG2 H 0.13 0.004 1 68 16 ILE HG12 H 0.66 0.003 2 69 16 ILE HG13 H 0.61 0.002 2 70 16 ILE HD1 H 1.12 0.001 1 71 17 SER H H 8.34 0.001 1 72 17 SER HA H 5.00 0.001 1 73 17 SER HB3 H 3.78 0.003 2 74 17 SER HB2 H 3.71 0.004 2 75 18 PHE H H 8.51 0.002 1 76 18 PHE HA H 4.65 0.003 1 77 18 PHE HB3 H 3.35 0.003 2 78 18 PHE HB2 H 2.71 0.001 2 79 18 PHE HZ H 5.99 0.003 1 80 18 PHE HE1 H 7.03 0.004 3 81 18 PHE HD1 H 7.23 0.003 3 82 19 ASN H H 8.99 0.002 1 83 19 ASN HA H 4.49 0.005 1 84 19 ASN HB2 H 2.48 0.001 2 85 19 ASN HB3 H 2.42 0.003 2 86 19 ASN HD21 H 7.01 0.003 2 87 19 ASN HD22 H 7.37 0.004 2 88 20 TYR H H 7.51 0.003 1 89 20 TYR HA H 5.16 0.006 1 90 20 TYR HB3 H 3.56 0.001 2 91 20 TYR HB2 H 2.98 0.005 2 92 20 TYR HE1 H 6.93 0.003 3 93 20 TYR HD1 H 7.32 0.001 3 94 21 VAL H H 9.27 0.001 1 95 21 VAL HA H 3.82 0.005 1 96 21 VAL HB H 2.20 0.003 1 97 21 VAL HG2 H 1.19 0.003 2 98 21 VAL HG1 H 1.12 0.001 2 99 22 LYS H H 8.77 0.002 1 100 22 LYS HA H 4.05 0.003 1 101 22 LYS HB2 H 1.94 0.001 2 102 22 LYS HB3 H 1.80 0.002 2 103 22 LYS HG2 H 1.43 0.001 2 104 22 LYS HD2 H 1.67 0.001 2 105 22 LYS HD3 H 1.53 0.000 2 106 23 THR H H 7.14 0.001 1 107 23 THR HA H 4.14 0.001 1 108 23 THR HB H 4.51 0.000 1 109 23 THR HG2 H 1.58 0.003 1 110 24 TYR H H 7.48 0.001 1 111 24 TYR HA H 2.96 0.003 1 112 24 TYR HB2 H 3.16 0.004 2 113 24 TYR HB3 H 2.78 0.001 2 114 24 TYR HE1 H 6.74 0.003 3 115 24 TYR HD1 H 6.93 0.004 3 116 25 LEU H H 8.77 0.002 1 117 25 LEU HA H 3.60 0.001 1 118 25 LEU HB2 H 1.80 0.002 2 119 25 LEU HB3 H 1.43 0.001 2 120 25 LEU HG H 1.92 0.001 1 121 25 LEU HD1 H 0.92 0.005 2 122 25 LEU HD2 H 0.87 0.001 2 123 26 ALA H H 7.68 0.003 1 124 26 ALA HA H 4.15 0.004 1 125 26 ALA HB H 1.54 0.002 1 126 27 HIS H H 7.72 0.001 1 127 27 HIS HA H 4.44 0.003 1 128 27 HIS HB3 H 3.35 0.004 2 129 27 HIS HB2 H 3.05 0.002 2 130 27 HIS HD2 H 6.90 0.001 1 131 27 HIS HE1 H 7.70 0.001 1 132 28 LYS H H 8.43 0.002 1 133 28 LYS HA H 3.82 0.006 1 134 28 LYS HB3 H 1.72 0.003 2 135 28 LYS HB2 H 1.61 0.003 2 136 28 LYS HG2 H 1.33 0.001 2 137 28 LYS HD2 H 1.55 0.000 2 138 29 GLN H H 7.86 0.002 1 139 29 GLN HA H 3.90 0.000 1 140 29 GLN HB2 H 2.01 0.001 2 141 29 GLN HB3 H 1.87 0.003 2 142 29 GLN HG2 H 2.27 0.003 2 143 29 GLN HG3 H 2.10 0.000 2 144 29 GLN HE21 H 6.82 0.000 2 145 29 GLN HE22 H 7.30 0.005 2 146 30 PHE H H 7.92 0.002 1 147 30 PHE HA H 4.30 0.000 1 148 30 PHE HB2 H 3.00 0.006 2 149 30 PHE HB3 H 2.79 0.003 2 150 30 PHE HD1 H 6.70 0.004 3 151 30 PHE HE1 H 7.20 0.000 3 152 31 TYR H H 8.24 0.001 1 153 31 TYR HA H 4.09 0.001 1 154 31 TYR HB3 H 2.10 0.002 2 155 31 TYR HB2 H 1.90 0.001 2 156 31 TYR HD1 H 6.73 0.001 3 157 31 TYR HE1 H 6.88 0.002 3 158 32 HIS H H 7.41 0.001 1 159 32 HIS HA H 5.00 0.002 1 160 32 HIS HB3 H 3.34 0.002 2 161 32 HIS HB2 H 3.27 0.001 2 162 32 HIS HD2 H 6.73 0.004 1 163 32 HIS HE1 H 7.85 0.000 1 164 33 LYS H H 7.71 0.002 1 165 33 LYS HA H 4.13 0.007 1 166 33 LYS HB2 H 1.81 0.005 2 167 33 LYS HG2 H 1.34 0.002 2 168 33 LYS HD2 H 1.64 0.000 2 169 34 ASN H H 8.51 0.002 1 170 34 ASN HA H 4.59 0.007 1 171 34 ASN HB2 H 2.85 0.002 2 172 34 ASN HB3 H 2.75 0.001 2 173 34 ASN HD21 H 6.94 0.001 2 174 34 ASN HD22 H 7.59 0.002 2 175 35 LYS H H 8.00 0.001 1 176 35 LYS HA H 4.64 0.002 1 177 35 LYS HB2 H 1.87 0.001 2 178 35 LYS HB3 H 1.75 0.000 2 179 35 LYS HG2 H 1.48 0.002 2 180 35 LYS HD2 H 1.68 0.005 2 181 36 PRO HD2 H 3.76 0.000 2 182 36 PRO HD3 H 3.64 0.000 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Mol_system_component_name "U-shaped transcriptional cofactor" loop_ _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_value_error 3JHNHA 10 TYR H 10 TYR HA 9.5 0.1 3JHNHA 11 CYS H 11 CYS HA 10.1 0.1 3JHNHA 12 SER H 12 SER HA 5.4 0.1 3JHNHA 13 THR H 13 THR HA 7.0 0.1 3JHNHA 14 CYS H 14 CYS HA 7.4 0.1 3JHNHA 15 ASP H 15 ASP HA 8.3 0.1 3JHNHA 16 ILE H 16 ILE HA 9.6 0.1 3JHNHA 17 SER H 17 SER HA 9.8 0.1 3JHNHA 18 PHE H 18 PHE HA 10.2 0.1 3JHNHA 19 ASN H 19 ASN HA 6.5 0.1 3JHNHA 20 TYR H 20 TYR HA 10.3 0.1 3JHNHA 21 VAL H 21 VAL HA 3.6 0.1 3JHNHA 22 LYS H 22 LYS HA 2.2 0.1 3JHNHA 23 THR H 23 THR HA 6.7 0.1 3JHNHA 24 TYR H 24 TYR HA 5.4 0.1 3JHNHA 25 LEU H 25 LEU HA 3.6 0.1 3JHNHA 26 ALA H 26 ALA HA 5.0 0.1 3JHNHA 27 HIS H 27 HIS HA 4.4 0.1 3JHNHA 29 GLN H 29 GLN HA 4.8 0.1 3JHNHA 30 PHE H 30 PHE HA 7.7 0.1 3JHNHA 31 TYR H 31 TYR HA 8.0 0.1 3JHNHA 32 HIS H 32 HIS HA 10.2 0.1 3JHNHA 33 LYS H 33 LYS HA 5.6 0.1 3JHNHA 34 ASN H 34 ASN HA 7.4 0.1 stop_ save_