data_6200 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the minicollagen 1 cysteine rich domain ; _BMRB_accession_number 6200 _BMRB_flat_file_name bmr6200.str _Entry_type original _Submission_date 2004-04-29 _Accession_date 2004-05-04 _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 Meier Sebastian . . 2 Grzesiek Stephan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 143 "13C chemical shifts" 83 "15N chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-07 original BMRB . stop_ _Original_release_date 2004-05-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Determination of a high-precision NMR structure of the minicollagen cysteine rich domain from Hydra and characterization of its disulfide bond formation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15225618 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Meier Sebastian . . 2 Haussinger Daniel . . 3 Pokidysheva Elena . . 4 Bachinger Hans P. . 5 Grzesiek Stephan . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 569 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 112 _Page_last 116 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_MCRD_1 _Saveframe_category molecular_system _Mol_system_name MCRD_1 _Abbreviation_common MCRD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MCRD_1 $MCRD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MCRD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MCRD _Abbreviation_common MCRD _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; PCPPVCVAQCVPTCPQYCCP AKRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PRO 2 2 CYS 3 3 PRO 4 4 PRO 5 5 VAL 6 6 CYS 7 7 VAL 8 8 ALA 9 9 GLN 10 10 CYS 11 11 VAL 12 12 PRO 13 13 THR 14 14 CYS 15 15 PRO 16 16 GLN 17 17 TYR 18 18 CYS 19 19 CYS 20 20 PRO 21 21 ALA 22 22 LYS 23 23 ARG 24 24 LYS 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 PDB 1SOP 'C-Terminal Cystine-Rich Domain Of Minicollagen-I From Hydra' 100.00 24 100.00 100.00 7.92e-04 PDB 1SP7 'Structure Of The Cys-Rich C-Terminal Domain Of Hydra Minicollagen' 95.83 24 100.00 100.00 2.40e-03 EMBL CAA43379 'mini-collagen [Hydra sp.]' 100.00 149 100.00 100.00 2.79e-04 PIR A41132 'collagen-related protein 1 precursor - Hydra magnipapillata' 100.00 149 100.00 100.00 2.79e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MCRD Hydra 6083 Eukaryota Metazoa Hydra . 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 $MCRD 'chemical synthesis' . . . . . 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 $MCRD 5 mM . stop_ save_ ############################ # Computer software used # ############################ save_nmrpipe _Saveframe_category software _Name nmrpipe _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_homonuclear_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'homonuclear NOESY' _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_nat._abundance_13C-HMQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'nat. abundance 13C-HMQC' _Sample_label $sample_1 save_ save_13C-HMBC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HMBC _Sample_label $sample_1 save_ save_15N-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH pressure 1 . atm temperature 288 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 D2O H 1 protons ppm 4.92 internal direct . . . 1.0 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_mcrd_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $nmrpipe stop_ loop_ _Experiment_label 'homonuclear NOESY' TOCSY 'nat. abundance 13C-HMQC' 13C-HMBC 15N-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name MCRD_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 1 1 PRO CA C 62.25 . 1 2 1 1 PRO CB C 32.77 . 1 3 1 1 PRO HB3 H 2.45 . 1 4 1 1 PRO CG C 26.72 . 1 5 1 1 PRO HG2 H 2.02 . 1 6 1 1 PRO HG3 H 2.02 . 1 7 1 1 PRO CD C 49.44 . 1 8 1 1 PRO HD2 H 3.38 . 1 9 1 1 PRO HD3 H 3.38 . 1 10 1 1 PRO HA H 4.42 . 1 11 1 1 PRO HB2 H 2.45 . 1 12 2 2 CYS H H 9.10 . 1 13 2 2 CYS N N 119.26 . 1 14 2 2 CYS CA C 54.98 . 1 15 2 2 CYS CB C 41.87 . 1 16 2 2 CYS HB3 H 2.66 . 2 17 2 2 CYS HA H 4.88 . 1 18 2 2 CYS HB2 H 2.85 . 2 19 3 3 PRO CA C 61.65 . 1 20 3 3 PRO CB C 31.66 . 1 21 3 3 PRO HB3 H 2.04 . 2 22 3 3 PRO CG C 27.58 . 1 23 3 3 PRO HG2 H 2.15 . 1 24 3 3 PRO HG3 H 2.15 . 1 25 3 3 PRO CD C 51.18 . 1 26 3 3 PRO HD2 H 3.60 . 2 27 3 3 PRO HD3 H 4.14 . 2 28 3 3 PRO HA H 4.74 . 1 29 3 3 PRO HB2 H 2.50 . 2 30 4 4 PRO CA C 65.72 . 1 31 4 4 PRO CB C 32.19 . 1 32 4 4 PRO HB3 H 2.36 . 1 33 4 4 PRO CG C 27.59 . 1 34 4 4 PRO HG2 H 2.11 . 1 35 4 4 PRO HG3 H 2.11 . 1 36 4 4 PRO CD C 51.10 . 1 37 4 4 PRO HD2 H 3.88 . 1 38 4 4 PRO HD3 H 3.88 . 1 39 4 4 PRO HA H 4.22 . 1 40 4 4 PRO HB2 H 2.36 . 1 41 5 5 VAL H H 7.80 . 1 42 5 5 VAL N N 113.50 . 1 43 5 5 VAL CA C 63.97 . 1 44 5 5 VAL CB C 31.82 . 1 45 5 5 VAL CG1 C 20.99 . 2 46 5 5 VAL HG1 H 1.03 . 2 47 5 5 VAL CG2 C 20.73 . 2 48 5 5 VAL HG2 H 0.92 . 2 49 5 5 VAL HA H 4.05 . 1 50 5 5 VAL HB H 2.22 . 1 51 6 6 CYS H H 7.62 . 1 52 6 6 CYS N N 116.12 . 1 53 6 6 CYS CA C 56.74 . 1 54 6 6 CYS CB C 41.29 . 1 55 6 6 CYS HB3 H 2.75 . 1 56 6 6 CYS HA H 4.73 . 1 57 6 6 CYS HB2 H 3.12 . 1 58 7 7 VAL H H 7.28 . 1 59 7 7 VAL N N 115.93 . 1 60 7 7 VAL CA C 64.74 . 1 61 7 7 VAL CB C 31.91 . 1 62 7 7 VAL CG1 C 21.84 . 2 63 7 7 VAL HG1 H 0.97 . 2 64 7 7 VAL CG2 C 20.98 . 2 65 7 7 VAL HG2 H 0.94 . 2 66 7 7 VAL HA H 3.77 . 1 67 7 7 VAL HB H 2.05 . 1 68 8 8 ALA H H 7.85 . 1 69 8 8 ALA N N 122.50 . 1 70 8 8 ALA CA C 53.52 . 1 71 8 8 ALA CB C 19.66 . 1 72 8 8 ALA HA H 4.33 . 1 73 8 8 ALA HB H 1.44 . 1 74 9 9 GLN H H 8.05 . 1 75 9 9 GLN N N 116.68 . 1 76 9 9 GLN CA C 55.30 . 1 77 9 9 GLN CB C 28.24 . 1 78 9 9 GLN HB3 H 2.15 . 1 79 9 9 GLN CG C 33.43 . 1 80 9 9 GLN HG2 H 2.23 . 1 81 9 9 GLN HG3 H 2.23 . 1 82 9 9 GLN NE2 N 111.29 . 1 83 9 9 GLN HE21 H 7.40 . 1 84 9 9 GLN HE22 H 6.78 . 1 85 9 9 GLN HA H 4.32 . 1 86 9 9 GLN HB2 H 1.92 . 1 87 10 10 CYS H H 8.72 . 1 88 10 10 CYS N N 124.40 . 1 89 10 10 CYS CA C 56.00 . 1 90 10 10 CYS CB C 40.14 . 1 91 10 10 CYS HB3 H 2.90 . 1 92 10 10 CYS HA H 4.88 . 1 93 10 10 CYS HB2 H 3.20 . 1 94 11 11 VAL H H 7.32 . 1 95 11 11 VAL N N 119.29 . 1 96 11 11 VAL CA C 60.35 . 1 97 11 11 VAL CB C 31.21 . 1 98 11 11 VAL CG1 C 22.36 . 2 99 11 11 VAL HG1 H 0.93 . 2 100 11 11 VAL CG2 C 19.91 . 2 101 11 11 VAL HG2 H 0.87 . 2 102 11 11 VAL HA H 4.54 . 1 103 11 11 VAL HB H 2.45 . 1 104 12 12 PRO CA C 65.82 . 1 105 12 12 PRO CB C 31.17 . 1 106 12 12 PRO HB3 H 1.90 . 1 107 12 12 PRO CG C 27.82 . 1 108 12 12 PRO HG2 H 2.10 . 1 109 12 12 PRO HG3 H 2.10 . 1 110 12 12 PRO CD C 51.24 . 1 111 12 12 PRO HD2 H 3.83 . 2 112 12 12 PRO HD3 H 3.74 . 2 113 12 12 PRO HA H 4.33 . 1 114 12 12 PRO HB2 H 2.00 . 1 115 13 13 THR H H 7.05 . 1 116 13 13 THR N N 103.74 . 1 117 13 13 THR CA C 62.03 . 1 118 13 13 THR CB C 68.54 . 1 119 13 13 THR CG2 C 22.19 . 1 120 13 13 THR HG2 H 1.18 . 1 121 13 13 THR HA H 4.17 . 1 122 13 13 THR HB H 4.37 . 1 123 14 14 CYS H H 8.16 . 1 124 14 14 CYS N N 121.49 . 1 125 14 14 CYS CA C 56.01 . 1 126 14 14 CYS CB C 43.30 . 1 127 14 14 CYS HB3 H 2.62 . 1 128 14 14 CYS HA H 4.55 . 1 129 14 14 CYS HB2 H 3.20 . 1 130 15 15 PRO CA C 62.59 . 1 131 15 15 PRO CB C 32.33 . 1 132 15 15 PRO HB3 H 1.20 . 1 133 15 15 PRO CG C 28.18 . 1 134 15 15 PRO HG2 H 2.17 . 1 135 15 15 PRO HG3 H 2.17 . 1 136 15 15 PRO CD C 50.90 . 1 137 15 15 PRO HD2 H 4.14 . 2 138 15 15 PRO HD3 H 3.42 . 2 139 15 15 PRO HA H 4.34 . 1 140 15 15 PRO HB2 H 2.00 . 1 141 16 16 GLN H H 8.91 . 1 142 16 16 GLN N N 124.21 . 1 143 16 16 GLN CA C 59.41 . 1 144 16 16 GLN CB C 28.24 . 1 145 16 16 GLN HB3 H 2.00 . 1 146 16 16 GLN CG C 33.97 . 1 147 16 16 GLN HG2 H 2.40 . 1 148 16 16 GLN HG3 H 2.40 . 1 149 16 16 GLN NE2 N 112.68 . 1 150 16 16 GLN HE21 H 7.62 . 1 151 16 16 GLN HE22 H 6.83 . 1 152 16 16 GLN HA H 3.86 . 1 153 16 16 GLN HB2 H 2.00 . 1 154 17 17 TYR H H 7.24 . 1 155 17 17 TYR N N 112.36 . 1 156 17 17 TYR CA C 57.96 . 1 157 17 17 TYR CB C 36.28 . 1 158 17 17 TYR HB3 H 2.92 . 2 159 17 17 TYR CG C 128.93 . 1 160 17 17 TYR CD1 C 133.46 . 1 161 17 17 TYR HD1 H 7.02 . 1 162 17 17 TYR CD2 C 133.46 . 1 163 17 17 TYR HD2 H 7.02 . 1 164 17 17 TYR CE1 C 119.06 . 1 165 17 17 TYR HE1 H 6.78 . 1 166 17 17 TYR CE2 C 119.06 . 1 167 17 17 TYR HE2 H 6.78 . 1 168 17 17 TYR CZ C 158.04 . 1 169 17 17 TYR HA H 4.47 . 1 170 17 17 TYR HB2 H 3.28 . 2 171 18 18 CYS H H 7.58 . 1 172 18 18 CYS N N 118.05 . 1 173 18 18 CYS CA C 55.47 . 1 174 18 18 CYS CB C 40.32 . 1 175 18 18 CYS HB3 H 2.86 . 1 176 18 18 CYS HA H 4.45 . 1 177 18 18 CYS HB2 H 3.10 . 1 178 19 19 CYS H H 7.48 . 1 179 19 19 CYS N N 118.01 . 1 180 19 19 CYS CA C 53.95 . 1 181 19 19 CYS CB C 41.42 . 1 182 19 19 CYS HB3 H 3.17 . 1 183 19 19 CYS HA H 4.85 . 1 184 19 19 CYS HB2 H 3.36 . 1 185 20 20 PRO CA C 63.51 . 1 186 20 20 PRO CB C 32.21 . 1 187 20 20 PRO HB3 H 1.90 . 1 188 20 20 PRO CG C 27.59 . 1 189 20 20 PRO HG2 H 2.00 . 1 190 20 20 PRO HG3 H 2.00 . 1 191 20 20 PRO CD C 51.05 . 1 192 20 20 PRO HD2 H 3.60 . 1 193 20 20 PRO HD3 H 3.88 . 1 194 20 20 PRO HA H 4.36 . 1 195 20 20 PRO HB2 H 2.30 . 1 196 21 21 ALA H H 8.33 . 1 197 21 21 ALA N N 124.01 . 1 198 21 21 ALA CA C 52.54 . 1 199 21 21 ALA CB C 19.24 . 1 200 21 21 ALA HA H 4.22 . 1 201 21 21 ALA HB H 1.34 . 1 202 22 22 LYS H H 8.23 . 1 203 22 22 LYS N N 120.55 . 1 204 22 22 LYS CA C 56.12 . 1 205 22 22 LYS CB C 33.21 . 1 206 22 22 LYS HB3 H 1.72 . 1 207 22 22 LYS CG C 24.96 . 1 208 22 22 LYS HG2 H 1.35 . 1 209 22 22 LYS HG3 H 1.35 . 1 210 22 22 LYS CD C 29.19 . 1 211 22 22 LYS HD2 H 1.72 . 1 212 22 22 LYS HD3 H 1.72 . 1 213 22 22 LYS CE C 42.03 . 1 214 22 22 LYS HE2 H 2.95 . 1 215 22 22 LYS HE3 H 2.95 . 1 216 22 22 LYS HA H 4.27 . 1 217 22 22 LYS HB2 H 1.80 . 1 218 23 23 ARG H H 8.31 . 1 219 23 23 ARG N N 123.13 . 1 220 23 23 ARG CA C 56.18 . 1 221 23 23 ARG CB C 31.05 . 1 222 23 23 ARG HB3 H 1.70 . 1 223 23 23 ARG CG C 27.18 . 1 224 23 23 ARG HG2 H 1.62 . 1 225 23 23 ARG HG3 H 1.62 . 1 226 23 23 ARG CD C 43.36 . 1 227 23 23 ARG HD2 H 3.15 . 1 228 23 23 ARG HD3 H 3.15 . 1 229 23 23 ARG HA H 4.29 . 1 230 23 23 ARG HB2 H 1.84 . 1 231 24 24 LYS H H 7.95 . 1 232 24 24 LYS N N 127.78 . 1 233 24 24 LYS CA C 57.92 . 1 234 24 24 LYS CB C 33.85 . 1 235 24 24 LYS HB3 H 1.66 . 1 236 24 24 LYS CG C 24.92 . 1 237 24 24 LYS HG2 H 1.36 . 1 238 24 24 LYS HG3 H 1.36 . 1 239 24 24 LYS CD C 29.24 . 1 240 24 24 LYS HD2 H 1.66 . 1 241 24 24 LYS HD3 H 1.66 . 1 242 24 24 LYS CE C 42.03 . 1 243 24 24 LYS HE2 H 2.95 . 1 244 24 24 LYS HE3 H 2.95 . 1 245 24 24 LYS HA H 4.10 . 1 246 24 24 LYS HB2 H 1.76 . 1 stop_ save_