data_20010 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Superimposed fifteen structures of 17-residue peptide corresponding to the segment within ice nucleation protein of X. campestris pv. campestris ; _BMRB_accession_number 20010 _BMRB_flat_file_name bmr20010.str _Entry_type original _Submission_date 2008-02-26 _Accession_date 2008-02-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The NMR data is in entry 15639.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumaki Yasuhiro . . 2 Kawano Keiichi . . 3 Hikichi Kunio . . 4 Matsumoto Takeshi . . 5 Matsushima Norio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count structure_coordinate_set 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-28 update BMRB 'coordinate file not annotated' 2010-06-17 update BMRB 'Complete natural source information' 2010-06-03 update BMRB 'edit assembly name' 2008-07-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15639 'NMR data for the peptide' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A circular loop of the 16-residue repeating unit in ice nucleation protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18361918 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumaki Yasuhiro . . 2 Kawano Keiichi . . 3 Hikichi Kunio . . 4 Matsumoto Takeshi . . 5 Matsushima Norio . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 371 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5 _Page_last 9 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name model_peptide_for_INP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label model_peptide_for_INP $model_peptide_for_INP 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_model_peptide_for_INP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common model_peptide_for_INP _Molecular_mass 1964.123 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence XQTARKGSDLTTGYGSTSX loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLN 3 THR 4 ALA 5 ARG 6 LYS 7 GLY 8 SER 9 ASP 10 LEU 11 THR 12 THR 13 GLY 14 TYR 15 GLY 16 SER 17 THR 18 SER 19 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 DBJ GAE51334 "ice nucleation protein [Xanthomonas arboricola pv. pruni str. MAFF 311562]" 89.47 1432 100.00 100.00 4.97e+00 DBJ GAE56226 "ice nucleation protein [Xanthomonas arboricola pv. pruni MAFF 301420]" 89.47 1432 100.00 100.00 4.97e+00 DBJ GAE61386 "ice nucleation protein, partial [Xanthomonas arboricola pv. pruni MAFF 301427]" 89.47 971 100.00 100.00 4.85e+00 EMBL CAP49871 "ice nucleation protein [Xanthomonas campestris pv. campestris]" 89.47 1360 100.00 100.00 5.00e+00 EMBL CEM56732 "ice nucleation protein [Xanthomonas campestris pv. campestris]" 89.47 1333 100.00 100.00 4.80e+00 GB AAM39823 "ice nucleation protein [Xanthomonas campestris pv. campestris str. ATCC 33913]" 89.47 1333 100.00 100.00 4.80e+00 GB AAY47600 "ice nucleation protein [Xanthomonas campestris pv. campestris str. 8004]" 89.47 1333 100.00 100.00 4.80e+00 GB AEL08859 "ice-nucleation proteins octamer repeat protein [Xanthomonas campestris pv. raphani 756C]" 89.47 1429 100.00 100.00 4.97e+00 GB AKC80693 "Ice nucleation protein [Xanthomonas campestris]" 89.47 1448 100.00 100.00 4.98e+00 GB AKU51266 "Ice nucleation protein [Xanthomonas arboricola pv. juglandis]" 89.47 1448 100.00 100.00 5.17e+00 REF NP_635899 "ice nucleation protein [Xanthomonas campestris pv. campestris str. ATCC 33913]" 89.47 1333 100.00 100.00 4.80e+00 REF WP_002804985 "ice nucleation protein [Xanthomonas fragariae]" 89.47 1226 100.00 100.00 4.94e+00 REF WP_006450271 "Ice nucleation protein, partial [Xanthomonas gardneri]" 89.47 1073 100.00 100.00 4.87e+00 REF WP_011035756 "ice nucleation protein [Xanthomonas campestris]" 89.47 1333 100.00 100.00 4.80e+00 REF WP_014509183 "hypothetical protein [Xanthomonas campestris]" 89.47 1429 100.00 100.00 4.97e+00 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ACETYL GROUP' _BMRB_code . _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 9 11:31:41 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 9 11:32:52 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $model_peptide_for_INP 'Xanthomonas campestris' 339 Bacteria . Xanthomonas campestris 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 $model_peptide_for_INP '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 $model_peptide_for_INP 3 mM 'natural abundance' DSS 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 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 JEOL _Model ALPHA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_ save_2D_1H-1H_ROESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _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 temperature 278 . K pH 4.4 . pH pressure 1 . atm 'ionic strength' 0 . M stop_ save_