data_27365 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CSP1_DPC ; _BMRB_accession_number 27365 _BMRB_flat_file_name bmr27365.str _Entry_type original _Submission_date 2018-01-18 _Accession_date 2018-01-18 _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 Yang Yifang . . 2 Cornilescu Gabriel . . 3 Tal-Gan Yftah . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 "13C chemical shifts" 32 "15N chemical shifts" 18 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-08 original BMRB . stop_ _Original_release_date 2018-01-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Characterization of Competence-Stimulating Peptide Analogues Reveals Key Features for ComD1 and ComD2 Receptor Binding in Streptococcus pneumoniae ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30125091 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Yifang . . 2 Cornilescu Gabriel . . 3 Tal-Gan Yftah . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 57 _Journal_issue 36 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5359 _Page_last 5369 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CSP1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CSP1, 1' $CSP1 'CSP1, 2' $CSP1 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_CSP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CSP1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; EMRLSKFFRDFILQRKK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 MET 3 ARG 4 LEU 5 SER 6 LYS 7 PHE 8 PHE 9 ARG 10 ASP 11 PHE 12 ILE 13 LEU 14 GLN 15 ARG 16 LYS 17 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CSP1 'Streptococcus pneumoniae' 1313 Bacteria . Streptococcus pneumoniae 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 $CSP1 'chemical synthesis' . streptococcus pneumoniae 'D39 comX' . 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 DPC 250 mM [U-2H] $CSP1 1.9 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 'v. 2.42' loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _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 'ionic strength' 0.15 . M pH 7.4 . pH pressure 1 . atm 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 water H 1 protons ppm 4.771 na direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_ _Software_label $SPARKY $X-PLOR_NIH stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-15N HSQC' '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 'CSP1, 1' _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 MET HA H 4.576 0.01 . 2 2 2 MET HB2 H 2.164 0.01 . 3 2 2 MET HG2 H 2.691 0.00 . 4 2 2 MET HG3 H 2.654 0.00 . 5 2 2 MET CA C 56.042 0.00 . 6 2 2 MET CB C 33.539 0.00 . 7 3 3 ARG H H 8.928 0.01 . 8 3 3 ARG HA H 4.392 0.01 . 9 3 3 ARG HB2 H 1.932 0.01 . 10 3 3 ARG HB3 H 1.758 0.01 . 11 3 3 ARG HG2 H 1.683 0.01 . 12 3 3 ARG HG3 H 1.683 0.01 . 13 3 3 ARG HD2 H 3.277 0.01 . 14 3 3 ARG HD3 H 3.251 0.00 . 15 3 3 ARG HE H 7.561 0.00 . 16 3 3 ARG CA C 57.315 0.00 . 17 3 3 ARG CB C 30.578 0.00 . 18 3 3 ARG N N 124.262 0.00 . 19 3 3 ARG NE N 112.641 0.00 . 20 4 4 LEU H H 8.856 0.01 . 21 4 4 LEU HA H 4.223 0.01 . 22 4 4 LEU HB2 H 1.849 0.01 . 23 4 4 LEU HB3 H 1.673 0.01 . 24 4 4 LEU HD1 H 1.001 0.01 . 25 4 4 LEU HD2 H 0.913 0.01 . 26 4 4 LEU CA C 57.762 0.00 . 27 4 4 LEU CB C 42.196 0.06 . 28 4 4 LEU N N 121.408 0.00 . 29 5 5 SER H H 8.436 0.01 . 30 5 5 SER HA H 4.160 0.01 . 31 5 5 SER HB2 H 4.031 0.01 . 32 5 5 SER HB3 H 4.010 0.00 . 33 5 5 SER CA C 62.023 0.00 . 34 5 5 SER CB C 62.546 0.00 . 35 5 5 SER N N 114.201 0.00 . 36 6 6 LYS H H 7.716 0.01 . 37 6 6 LYS HA H 4.042 0.01 . 38 6 6 LYS HB2 H 1.921 0.01 . 39 6 6 LYS HB3 H 1.870 0.01 . 40 6 6 LYS HG2 H 1.434 0.01 . 41 6 6 LYS HG3 H 1.434 0.01 . 42 6 6 LYS HD2 H 1.787 0.01 . 43 6 6 LYS HD3 H 1.787 0.01 . 44 6 6 LYS HE2 H 3.118 0.01 . 45 6 6 LYS HE3 H 3.118 0.01 . 46 6 6 LYS CA C 59.463 0.00 . 47 6 6 LYS CB C 32.572 0.00 . 48 6 6 LYS N N 122.358 0.00 . 49 7 7 PHE H H 8.312 0.01 . 50 7 7 PHE HA H 4.211 0.01 . 51 7 7 PHE HB2 H 3.218 0.01 . 52 7 7 PHE HB3 H 3.218 0.01 . 53 7 7 PHE HD1 H 7.174 0.01 . 54 7 7 PHE HD2 H 7.174 0.01 . 55 7 7 PHE HE1 H 7.283 0.01 . 56 7 7 PHE HE2 H 7.283 0.01 . 57 7 7 PHE HZ H 7.246 0.01 . 58 7 7 PHE CA C 61.501 0.00 . 59 7 7 PHE CB C 39.596 0.00 . 60 7 7 PHE N N 117.349 0.00 . 61 8 8 PHE H H 7.989 0.01 . 62 8 8 PHE HA H 4.406 0.01 . 63 8 8 PHE HB2 H 3.259 0.01 . 64 8 8 PHE HB3 H 3.126 0.00 . 65 8 8 PHE HE1 H 7.095 0.01 . 66 8 8 PHE HE2 H 7.095 0.01 . 67 8 8 PHE HZ H 7.049 0.01 . 68 8 8 PHE CA C 61.071 0.00 . 69 8 8 PHE CB C 39.180 0.03 . 70 8 8 PHE N N 118.360 0.00 . 71 9 9 ARG H H 8.352 0.01 . 72 9 9 ARG HA H 3.885 0.01 . 73 9 9 ARG HB2 H 2.008 0.01 . 74 9 9 ARG HB3 H 1.851 0.01 . 75 9 9 ARG HG2 H 1.648 0.01 . 76 9 9 ARG HG3 H 1.648 0.01 . 77 9 9 ARG HD2 H 3.263 0.02 . 78 9 9 ARG HD3 H 3.256 0.00 . 79 9 9 ARG HE H 7.536 0.01 . 80 9 9 ARG CA C 60.204 0.00 . 81 9 9 ARG CB C 30.271 0.00 . 82 9 9 ARG N N 119.231 0.00 . 83 9 9 ARG NE N 112.672 0.00 . 84 10 10 ASP H H 8.010 0.01 . 85 10 10 ASP HA H 4.270 0.01 . 86 10 10 ASP HB2 H 2.972 0.01 . 87 10 10 ASP HB3 H 2.804 0.01 . 88 10 10 ASP CA C 60.464 0.00 . 89 10 10 ASP CB C 39.804 0.01 . 90 11 11 PHE H H 8.490 0.01 . 91 11 11 PHE HA H 4.353 0.01 . 92 11 11 PHE HB2 H 2.697 0.00 . 93 11 11 PHE HB3 H 2.404 0.01 . 94 11 11 PHE HE1 H 7.132 0.01 . 95 11 11 PHE HE2 H 7.132 0.01 . 96 11 11 PHE CA C 57.036 0.00 . 97 11 11 PHE CB C 40.202 0.00 . 98 11 11 PHE N N 117.776 0.00 . 99 12 12 ILE H H 7.756 0.01 . 100 12 12 ILE HA H 3.799 0.01 . 101 12 12 ILE HB H 1.985 0.01 . 102 12 12 ILE HG12 H 1.541 0.01 . 103 12 12 ILE HG13 H 1.262 0.00 . 104 12 12 ILE HG2 H 0.858 0.01 . 105 12 12 ILE HD1 H 0.820 0.01 . 106 12 12 ILE CA C 62.985 0.00 . 107 12 12 ILE CB C 37.553 0.00 . 108 12 12 ILE N N 116.820 0.00 . 109 13 13 LEU H H 8.005 0.01 . 110 13 13 LEU HA H 4.133 0.01 . 111 13 13 LEU HB2 H 1.855 0.01 . 112 13 13 LEU HB3 H 1.688 0.01 . 113 13 13 LEU HG H 1.598 0.01 . 114 13 13 LEU HD1 H 0.954 0.01 . 115 13 13 LEU HD2 H 0.901 0.01 . 116 13 13 LEU CA C 56.692 0.00 . 117 13 13 LEU CB C 41.787 0.00 . 118 13 13 LEU N N 118.360 0.00 . 119 14 14 GLN H H 7.750 0.01 . 120 14 14 GLN HA H 4.183 0.01 . 121 14 14 GLN HB2 H 2.104 0.00 . 122 14 14 GLN HB3 H 2.016 0.01 . 123 14 14 GLN HG2 H 2.364 0.01 . 124 14 14 GLN HG3 H 2.328 0.01 . 125 14 14 GLN HE21 H 7.495 0.00 . 126 14 14 GLN HE22 H 7.488 0.01 . 127 14 14 GLN CA C 56.368 0.00 . 128 14 14 GLN CB C 28.557 0.00 . 129 14 14 GLN N N 116.640 0.00 . 130 14 14 GLN NE2 N 112.058 0.00 . 131 15 15 ARG H H 7.721 0.01 . 132 15 15 ARG HA H 4.219 0.01 . 133 15 15 ARG HB2 H 1.839 0.01 . 134 15 15 ARG HB3 H 1.700 0.00 . 135 15 15 ARG HG2 H 1.569 0.01 . 136 15 15 ARG HG3 H 1.536 0.01 . 137 15 15 ARG HD2 H 3.067 0.01 . 138 15 15 ARG HD3 H 3.043 0.01 . 139 15 15 ARG HE H 7.480 0.01 . 140 15 15 ARG CA C 56.266 0.00 . 141 15 15 ARG CB C 30.578 0.02 . 142 15 15 ARG N N 119.563 0.00 . 143 15 15 ARG NE N 112.551 0.00 . 144 16 16 LYS H H 8.119 0.01 . 145 16 16 LYS HA H 4.295 0.01 . 146 16 16 LYS HB2 H 1.883 0.01 . 147 16 16 LYS HB3 H 1.753 0.01 . 148 16 16 LYS HG2 H 1.468 0.01 . 149 16 16 LYS HG3 H 1.468 0.01 . 150 16 16 LYS HD2 H 1.685 0.01 . 151 16 16 LYS HD3 H 1.685 0.01 . 152 16 16 LYS CA C 56.395 0.00 . 153 16 16 LYS CB C 33.041 0.05 . 154 16 16 LYS N N 122.108 0.00 . 155 17 17 LYS H H 7.875 0.01 . 156 17 17 LYS HA H 4.125 0.01 . 157 17 17 LYS HB2 H 1.821 0.00 . 158 17 17 LYS HB3 H 1.724 0.01 . 159 17 17 LYS HG2 H 1.409 0.01 . 160 17 17 LYS HG3 H 1.409 0.01 . 161 17 17 LYS HD2 H 1.686 0.00 . 162 17 17 LYS HD3 H 1.686 0.00 . 163 17 17 LYS HE2 H 2.995 0.00 . 164 17 17 LYS HE3 H 2.995 0.00 . 165 17 17 LYS CA C 55.505 0.00 . 166 17 17 LYS CB C 33.687 0.00 . 167 17 17 LYS N N 127.886 0.00 . stop_ save_