data_17733 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of (R7G)-Crp4 ; _BMRB_accession_number 17733 _BMRB_flat_file_name bmr17733.str _Entry_type original _Submission_date 2011-06-26 _Accession_date 2011-06-26 _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 Rosengren 'K. Johan' . . 2 Andersson Hakan S. . 3 Haugaard-Kedstrom Linda M. . 4 Bengtsson Elina . . 5 Daly Norelle L. . 6 Figueredo Sharel M. . 7 Qu Xiaoqing . . 8 Craik David J. . 9 Ouellette Andre J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 172 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-27 update BMRB 'update entry citation' 2012-05-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The -defensin salt-bridge induces backbone stability to facilitate folding and confer proteolytic resistance.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22286872 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Andersson Hakan S. . 2 Figueredo Sharel M. . 3 Haugaard-Kedstrom Linda M. . 4 Bengtsson Elina . . 5 Daly Norelle L. . 6 Qu Xiaoqing . . 7 Craik David J. . 8 Ouellette Andre J. . 9 Rosengren 'K. Johan' . . stop_ _Journal_abbreviation 'Amino Acids' _Journal_name_full 'Amino acids' _Journal_volume 43 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1471 _Page_last 1483 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name (R7G)-Crp4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label (R7G)-Crp4 $(R7G)-Crp4 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_(R7G)-Crp4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common (R7G)-Crp4 _Molecular_mass 3671.471 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; GLLCYCGKGHCKRGERVRGT CGIRFLYCCPRR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 LEU 4 CYS 5 TYR 6 CYS 7 GLY 8 LYS 9 GLY 10 HIS 11 CYS 12 LYS 13 ARG 14 GLY 15 GLU 16 ARG 17 VAL 18 ARG 19 GLY 20 THR 21 CYS 22 GLY 23 ILE 24 ARG 25 PHE 26 LEU 27 TYR 28 CYS 29 CYS 30 PRO 31 ARG 32 ARG 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 2LEY "Solution Structure Of (r7g)-crp4" 100.00 32 100.00 100.00 3.10e-12 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $(R7G)-Crp4 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $(R7G)-Crp4 'recombinant technology' . Escherichia coli . pET28a 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 $(R7G)-Crp4 1 mg 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 pH 4 . pH temperature 298 . 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 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 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 TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' 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 (R7G)-Crp4 _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 2 LEU HA H 4.269 0 . 2 3 3 LEU H H 8.21 0 . 3 3 3 LEU HA H 4.347 0 . 4 3 3 LEU HB2 H 1.55 0.004 . 5 3 3 LEU HB3 H 1.55 0.004 . 6 3 3 LEU HD1 H 0.768 0 . 7 3 3 LEU HD2 H 0.768 0 . 8 4 4 CYS H H 8.049 0 . 9 4 4 CYS HA H 5.156 0 . 10 4 4 CYS HB2 H 2.907 0 . 11 4 4 CYS HB3 H 1.753 0 . 12 5 5 TYR H H 8.699 0 . 13 5 5 TYR HA H 4.778 0 . 14 5 5 TYR HB2 H 2.777 0 . 15 5 5 TYR HB3 H 2.777 0 . 16 5 5 TYR HD1 H 6.756 0 . 17 5 5 TYR HD2 H 6.756 0 . 18 5 5 TYR HE1 H 6.676 0 . 19 5 5 TYR HE2 H 6.676 0 . 20 6 6 CYS H H 8.782 0 . 21 6 6 CYS HA H 5.278 0 . 22 6 6 CYS HB2 H 2.87 0 . 23 6 6 CYS HB3 H 2.686 0 . 24 7 7 GLY H H 9.587 0 . 25 7 7 GLY HA2 H 4.534 0 . 26 7 7 GLY HA3 H 3.588 0 . 27 8 8 LYS H H 8.489 0 . 28 8 8 LYS HA H 3.859 0.001 . 29 8 8 LYS HB2 H 1.609 0.006 . 30 8 8 LYS HB3 H 1.609 0.006 . 31 8 8 LYS HG2 H 0.946 0.004 . 32 8 8 LYS HG3 H 0.946 0.004 . 33 8 8 LYS HD2 H 1.427 0 . 34 8 8 LYS HD3 H 1.427 0 . 35 9 9 GLY H H 8.494 0 . 36 9 9 GLY HA2 H 4.11 0 . 37 9 9 GLY HA3 H 3.404 0 . 38 10 10 HIS H H 7.805 0 . 39 10 10 HIS HA H 4.528 0.002 . 40 10 10 HIS HB2 H 3.269 0 . 41 10 10 HIS HB3 H 3.028 0 . 42 11 11 CYS H H 8.706 0 . 43 11 11 CYS HA H 4.897 0 . 44 11 11 CYS HB2 H 3.567 0 . 45 11 11 CYS HB3 H 2.411 0.001 . 46 12 12 LYS H H 8.155 0 . 47 12 12 LYS HA H 4.321 0.004 . 48 12 12 LYS HB2 H 1.844 0 . 49 12 12 LYS HB3 H 1.348 0 . 50 12 12 LYS HG2 H 1.454 0 . 51 12 12 LYS HG3 H 1.454 0 . 52 12 12 LYS HD2 H 1.589 0 . 53 12 12 LYS HD3 H 1.589 0 . 54 12 12 LYS HE2 H 2.875 0 . 55 12 12 LYS HE3 H 2.875 0 . 56 13 13 ARG H H 8.48 0 . 57 13 13 ARG HA H 3.958 0.001 . 58 13 13 ARG HB2 H 1.715 0 . 59 13 13 ARG HB3 H 1.632 0 . 60 13 13 ARG HG2 H 1.609 0.001 . 61 13 13 ARG HG3 H 1.5 0 . 62 13 13 ARG HD2 H 3.102 0 . 63 13 13 ARG HD3 H 3.102 0 . 64 14 14 GLY H H 8.872 0 . 65 14 14 GLY HA2 H 4.115 0 . 66 14 14 GLY HA3 H 3.617 0 . 67 15 15 GLU H H 7.622 0 . 68 15 15 GLU HA H 4.372 0.01 . 69 15 15 GLU HB2 H 1.912 0.005 . 70 15 15 GLU HB3 H 1.525 0 . 71 15 15 GLU HG2 H 2.158 0.002 . 72 15 15 GLU HG3 H 2.02 0 . 73 16 16 ARG H H 8.712 0.005 . 74 16 16 ARG HA H 4.451 0 . 75 16 16 ARG HB2 H 1.516 0.003 . 76 16 16 ARG HB3 H 1.516 0.003 . 77 16 16 ARG HG2 H 1.396 0 . 78 16 16 ARG HG3 H 1.396 0 . 79 16 16 ARG HD2 H 3.024 0 . 80 16 16 ARG HD3 H 3.024 0 . 81 17 17 VAL H H 8.555 0 . 82 17 17 VAL HA H 4.281 0 . 83 17 17 VAL HB H 1.978 0 . 84 17 17 VAL HG1 H 0.961 0.002 . 85 17 17 VAL HG2 H 0.961 0.002 . 86 18 18 ARG H H 9.114 0 . 87 18 18 ARG HA H 4.584 0 . 88 18 18 ARG HB2 H 2.006 0 . 89 18 18 ARG HB3 H 2.006 0 . 90 18 18 ARG HG2 H 1.525 0 . 91 18 18 ARG HG3 H 1.433 0 . 92 18 18 ARG HD2 H 3.093 0 . 93 18 18 ARG HD3 H 3.093 0 . 94 19 19 GLY H H 7.576 0.001 . 95 19 19 GLY HA2 H 4.346 0 . 96 19 19 GLY HA3 H 3.878 0.004 . 97 20 20 THR H H 8.409 0 . 98 20 20 THR HA H 4.82 0 . 99 20 20 THR HB H 4.314 0 . 100 20 20 THR HG2 H 1.069 0.004 . 101 21 21 CYS H H 7.913 0 . 102 21 21 CYS HA H 4.735 0 . 103 21 21 CYS HB2 H 3.105 0 . 104 21 21 CYS HB3 H 2.943 0.001 . 105 22 22 GLY H H 8.196 0 . 106 22 22 GLY HA2 H 3.957 0 . 107 22 22 GLY HA3 H 3.703 0 . 108 23 23 ILE H H 8.182 0 . 109 23 23 ILE HA H 3.859 0 . 110 23 23 ILE HB H 1.781 0 . 111 23 23 ILE HG2 H 0.78 0 . 112 24 24 ARG H H 8.249 0 . 113 24 24 ARG HA H 3.999 0 . 114 24 24 ARG HB2 H 1.568 0 . 115 24 24 ARG HB3 H 1.568 0 . 116 24 24 ARG HG2 H 1.302 0 . 117 24 24 ARG HG3 H 1.302 0 . 118 25 25 PHE H H 7.555 0 . 119 25 25 PHE HA H 5.067 0 . 120 25 25 PHE HB2 H 3.016 0 . 121 25 25 PHE HB3 H 2.773 0.003 . 122 25 25 PHE HD1 H 7.028 0 . 123 25 25 PHE HD2 H 7.028 0 . 124 25 25 PHE HE1 H 7.251 0 . 125 25 25 PHE HE2 H 7.251 0 . 126 25 25 PHE HZ H 7.212 0.005 . 127 26 26 LEU H H 8.832 0 . 128 26 26 LEU HA H 4.595 0 . 129 26 26 LEU HB2 H 1.402 0.004 . 130 26 26 LEU HB3 H 1.402 0.004 . 131 26 26 LEU HG H 1.196 0.004 . 132 26 26 LEU HD1 H 0.696 0 . 133 26 26 LEU HD2 H 0.696 0 . 134 27 27 TYR H H 8.168 0 . 135 27 27 TYR HA H 4.804 0.002 . 136 27 27 TYR HB2 H 2.557 0 . 137 27 27 TYR HB3 H 2.138 0 . 138 27 27 TYR HD1 H 6.706 0 . 139 27 27 TYR HD2 H 6.706 0 . 140 27 27 TYR HE1 H 6.509 0 . 141 27 27 TYR HE2 H 6.509 0 . 142 28 28 CYS H H 8.546 0.003 . 143 28 28 CYS HA H 4.761 0 . 144 28 28 CYS HB2 H 2.528 0.006 . 145 28 28 CYS HB3 H 1.332 0 . 146 29 29 CYS H H 8.975 0 . 147 29 29 CYS HA H 5.069 0 . 148 29 29 CYS HB2 H 2.934 0 . 149 29 29 CYS HB3 H 2.379 0 . 150 30 30 PRO HA H 4.443 0.005 . 151 30 30 PRO HB2 H 2.386 0.005 . 152 30 30 PRO HB3 H 1.847 0 . 153 30 30 PRO HG2 H 2.009 0.003 . 154 30 30 PRO HG3 H 1.948 0.006 . 155 30 30 PRO HD2 H 3.668 0 . 156 30 30 PRO HD3 H 3.541 0.006 . 157 31 31 ARG H H 8.523 0 . 158 31 31 ARG HA H 4.025 0 . 159 31 31 ARG HB2 H 1.704 0 . 160 31 31 ARG HB3 H 1.615 0 . 161 31 31 ARG HG2 H 1.477 0 . 162 31 31 ARG HG3 H 1.477 0 . 163 31 31 ARG HD2 H 3.061 0 . 164 31 31 ARG HD3 H 3.061 0 . 165 32 32 ARG H H 7.716 0 . 166 32 32 ARG HA H 4.026 0 . 167 32 32 ARG HB2 H 1.712 0.006 . 168 32 32 ARG HB3 H 1.593 0 . 169 32 32 ARG HG2 H 1.446 0 . 170 32 32 ARG HG3 H 1.446 0 . 171 32 32 ARG HD2 H 3.069 0 . 172 32 32 ARG HD3 H 3.069 0 . stop_ save_