data_644 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 644 _Entry.Title ; Proline Assignments and Identification of the Cis K116/P117 Peptide Bond in Liganded Staphylococcal Nuclease Using Isotope Edited 2D NMR Spectroscopy ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Dennis Torchia . A. . 644 2 Steven Sparks . W. . 644 3 Paul Young . E. . 644 4 Ad Bax . . . 644 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 644 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 644 '1H chemical shifts' 42 644 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 4 . . 2010-06-11 . revision BMRB 'Complete natural source information' 644 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 644 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 644 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 644 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 644 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Torchia, Dennis A., Sparks, Steven W., Young, Paul E., Bax, Ad, "Proline Assignments and Identification of the Cis K116/P117 Peptide Bond in Liganded Staphylococcal Nuclease Using Isotope Edited 2D NMR Spectroscopy," J. Am. Chem. Soc. 111, 8315-8317 (1989). ; _Citation.Title ; Proline Assignments and Identification of the Cis K116/P117 Peptide Bond in Liganded Staphylococcal Nuclease Using Isotope Edited 2D NMR Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 111 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8315 _Citation.Page_last 8317 _Citation.Year 1989 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Dennis Torchia . A. . 644 1 2 Steven Sparks . W. . 644 1 3 Paul Young . E. . 644 1 4 Ad Bax . . . 644 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_micrococcal_nuclease _Assembly.Sf_category assembly _Assembly.Sf_framecode system_micrococcal_nuclease _Assembly.Entry_ID 644 _Assembly.ID 1 _Assembly.Name 'micrococcal nuclease' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'micrococcal nuclease' 1 $micrococcal_nuclease . . . . . . . . . 644 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'micrococcal nuclease' system 644 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_micrococcal_nuclease _Entity.Sf_category entity _Entity.Sf_framecode micrococcal_nuclease _Entity.Entry_ID 644 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'micrococcal nuclease' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can ; MDPTVYSATSTKKLHKEPAT LIKAIDGDTVKLMYKGQPMT FRLLLVDTPETKHPKKGVEK YGPEASAFTKKMVENAKKIE VEFNKGQRTDKYGRGLAYIY ADGKMVNEALVRQGLAKVAY VYKPNNTHEQHLRKSEAQAK KEKLNIWSENDADSGQ ; _Entity.Polymer_seq_one_letter_code ; MDPTVYSATSTKKLHKEPAT LIKAIDGDTVKLMYKGQPMT FRLLLVDTPETKHPKKGVEK YGPEASAFTKKMVENAKKIE VEFNKGQRTDKYGRGLAYIY ADGKMVNEALVRQGLAKVAY VYKPNNTHEQHLRKSEAQAK KEKLNIWSENDADSGQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 156 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 3.1.31.1 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 136 . "micrococcal nuclease" . . . . . 100.00 156 100.00 100.00 6.76e-110 . . . . 644 1 2 no BMRB 1581 . "micrococcal nuclease" . . . . . 92.31 156 100.00 100.00 3.20e-100 . . . . 644 1 3 no BMRB 1582 . "micrococcal nuclease" . . . . . 92.31 156 99.31 100.00 1.19e-99 . . . . 644 1 4 no BMRB 16585 . SNase140 . . . . . 89.74 140 98.57 99.29 2.41e-94 . . . . 644 1 5 no BMRB 1704 . "micrococcal nuclease" . . . . . 91.67 143 97.90 99.30 5.64e-96 . . . . 644 1 6 no BMRB 17718 . Staphylococcal_nuclease . . . . . 95.51 149 97.32 99.33 3.43e-100 . . . . 644 1 7 no BMRB 1874 . "micrococcal nuclease" . . . . . 91.67 143 97.90 99.30 5.64e-96 . . . . 644 1 8 no BMRB 1875 . "micrococcal nuclease" . . . . . 91.67 143 97.90 99.30 5.64e-96 . . . . 644 1 9 no BMRB 1876 . "micrococcal nuclease" . . . . . 91.67 143 97.90 99.30 5.64e-96 . . . . 644 1 10 no BMRB 1877 . "micrococcal nuclease" . . . . . 91.67 143 97.90 99.30 5.64e-96 . . . . 644 1 11 no BMRB 1878 . "micrococcal nuclease" . . . . . 91.67 143 97.90 99.30 5.64e-96 . . . . 644 1 12 no BMRB 188 . "micrococcal nuclease" . . . . . 100.00 156 100.00 100.00 6.76e-110 . . . . 644 1 13 no BMRB 189 . "micrococcal nuclease" . . . . . 100.00 156 100.00 100.00 6.76e-110 . . . . 644 1 14 no BMRB 2784 . "micrococcal nuclease" . . . . . 100.00 156 100.00 100.00 6.76e-110 . . . . 644 1 15 no BMRB 2785 . "micrococcal nuclease" . . . . . 100.00 156 100.00 100.00 6.76e-110 . . . . 644 1 16 no BMRB 4010 . SNOB . . . . . 66.03 103 97.09 99.03 2.05e-64 . . . . 644 1 17 no BMRB 4052 . staph-nucl-H124L . . . . . 95.51 149 97.32 99.33 3.43e-100 . . . . 644 1 18 no BMRB 4053 . staph-nucl-H124L . . . . . 95.51 149 97.32 99.33 3.43e-100 . . . . 644 1 19 no BMRB 4905 . Snase . . . . . 70.51 110 98.18 99.09 3.83e-70 . . . . 644 1 20 no BMRB 494 . "micrococcal nuclease" . . . . . 91.67 143 97.90 99.30 5.64e-96 . . . . 644 1 21 no BMRB 495 . "micrococcal nuclease" . . . . . 91.67 143 97.90 99.30 5.64e-96 . . . . 644 1 22 no BMRB 496 . "micrococcal nuclease" . . . . . 91.67 143 97.90 99.30 5.64e-96 . . . . 644 1 23 no BMRB 497 . "micrococcal nuclease" . . . . . 91.67 143 97.90 99.30 5.64e-96 . . . . 644 1 24 no BMRB 530 . "micrococcal nuclease" . . . . . 91.67 143 97.90 99.30 5.64e-96 . . . . 644 1 25 no BMRB 5536 . G88W110_Snase . . . . . 70.51 110 98.18 99.09 3.83e-70 . . . . 644 1 26 no BMRB 6250 . G88W121 . . . . . 77.56 121 98.35 99.17 2.15e-79 . . . . 644 1 27 no BMRB 6251 . V66W121 . . . . . 77.56 121 98.35 99.17 2.15e-79 . . . . 644 1 28 no BMRB 6907 . V66W110_fragment_of_staphylococcal_nuclease . . . . . 70.51 110 98.18 99.09 2.98e-70 . . . . 644 1 29 no BMRB 6908 . SNase110_fragment_of_Staphylococcal_Nuclease . . . . . 70.51 110 99.09 100.00 1.52e-71 . . . . 644 1 30 no PDB 1A2T . "Staphylococcal Nuclease, B-Mercaptoethanol Disulfide To V23c Variant" . . . . . 95.51 149 97.32 99.33 5.92e-101 . . . . 644 1 31 no PDB 1A2U . "Staphylococcal Nuclease, V23c Variant, Complex With 1-N- Butane Thiol And 3',5'-Thymidine Diphosphate" . . . . . 95.51 149 97.32 99.33 5.92e-101 . . . . 644 1 32 no PDB 1A3T . "Staphylococcal Nuclease, V23c Variant, Complex With 2- Fluoroethane Thiol And 3',5'-Thymidine Diphosphate" . . . . . 95.51 149 97.32 99.33 5.92e-101 . . . . 644 1 33 no PDB 1A3U . "Staphylococcal Nuclease, Cyclohexane Thiol Disulfide To V23c Variant" . . . . . 95.51 149 97.32 99.33 5.92e-101 . . . . 644 1 34 no PDB 1A3V . "Staphylococcal Nuclease, Cyclopentane Thiol Disulfide To V23c Variant" . . . . . 95.51 149 97.32 99.33 5.92e-101 . . . . 644 1 35 no PDB 1AEX . "Staphylococcal Nuclease, Methane Thiol Disulfide To V23c Variant" . . . . . 95.51 149 97.32 99.33 5.92e-101 . . . . 644 1 36 no PDB 1ENA . "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" . . . . . 86.54 135 98.52 100.00 8.10e-92 . . . . 644 1 37 no PDB 1ENC . "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" . . . . . 95.51 149 97.32 100.00 4.22e-101 . . . . 644 1 38 no PDB 1EY0 . "Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" . . . . . 95.51 149 97.99 100.00 1.08e-101 . . . . 644 1 39 no PDB 1EY4 . "Structure Of S. Nuclease Stabilizing Mutant S59a" . . . . . 95.51 149 97.32 100.00 3.07e-101 . . . . 644 1 40 no PDB 1EY5 . "Structure Of S. Nuclease Stabilizing Mutant T33v" . . . . . 95.51 149 97.32 99.33 5.42e-101 . . . . 644 1 41 no PDB 1EY6 . "Structure Of S. Nuclease Stabilizing Mutant T41i" . . . . . 95.51 149 97.32 99.33 6.18e-101 . . . . 644 1 42 no PDB 1EY7 . "Structure Of S. Nuclease Stabilizing Mutant S128a" . . . . . 95.51 149 97.32 100.00 3.07e-101 . . . . 644 1 43 no PDB 1EYD . "Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" . . . . . 95.51 149 97.99 100.00 1.08e-101 . . . . 644 1 44 no PDB 1EZ8 . "Structure Of S. Nuclease Stabilizing Mutant T33v" . . . . . 95.51 149 97.32 99.33 5.42e-101 . . . . 644 1 45 no PDB 1JOK . "Averaged Structure For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" . . . . . 95.51 149 97.32 99.33 3.43e-100 . . . . 644 1 46 no PDB 1JOO . "Averaged Structure For Unligated Staphylococcal Nuclease- H124l" . . . . . 95.51 149 97.32 99.33 3.43e-100 . . . . 644 1 47 no PDB 1JOQ . "Ensemble Structures For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" . . . . . 95.51 149 97.32 99.33 3.43e-100 . . . . 644 1 48 no PDB 1JOR . "Ensemble Structures For Unligated Staphylococcal Nuclease- H124l" . . . . . 95.51 149 97.32 99.33 3.43e-100 . . . . 644 1 49 no PDB 1KAA . "Stress And Strain In Staphylococcal Nuclease" . . . . . 87.18 136 98.53 99.26 2.72e-92 . . . . 644 1 50 no PDB 1KAB . "Stress And Strain In Staphylococcal Nuclease" . . . . . 87.18 136 98.53 99.26 4.80e-92 . . . . 644 1 51 no PDB 1KDA . "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" . . . . . 95.51 149 98.66 99.33 2.11e-102 . . . . 644 1 52 no PDB 1KDB . "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" . . . . . 95.51 149 98.66 100.00 1.32e-102 . . . . 644 1 53 no PDB 1KDC . "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" . . . . . 95.51 149 98.66 99.33 1.79e-102 . . . . 644 1 54 no PDB 1NSN . "The Crystal Structure Of Antibody N10-Staphylococcal Nuclease Complex At 2.9 Angstroms Resolution" . . . . . 95.51 149 99.33 100.00 3.60e-103 . . . . 644 1 55 no PDB 1NUC . "Staphylococcal Nuclease, V23c Variant" . . . . . 95.51 149 97.32 99.33 2.75e-101 . . . . 644 1 56 no PDB 1RKN . "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With G88w Mutation" . . . . . 70.51 110 98.18 99.09 3.83e-70 . . . . 644 1 57 no PDB 1SNC . "The Crystal Structure Of The Ternary Complex Of Staphylococcal Nuclease, Ca2+, And The Inhibitor PdTp, Refined At 1.65 Angstrom" . . . . . 95.51 149 97.99 100.00 1.08e-101 . . . . 644 1 58 no PDB 1SNM . "Active Site Mutant Glu-43 (Right Arrow) Asp In Staphylococcal Nuclease Displays Nonlocal Structural Changes" . . . . . 95.51 149 97.32 100.00 3.70e-101 . . . . 644 1 59 no PDB 1SNO . "Protein Stability In Staphylococcal Nuclease" . . . . . 95.51 149 97.32 99.33 3.43e-100 . . . . 644 1 60 no PDB 1STB . "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" . . . . . 96.15 150 97.33 99.33 7.63e-100 . . . . 644 1 61 no PDB 1STG . "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" . . . . . 95.51 149 97.99 100.00 1.08e-101 . . . . 644 1 62 no PDB 1STH . "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" . . . . . 95.51 149 97.99 100.00 1.08e-101 . . . . 644 1 63 no PDB 1STN . "The Crystal Structure Of Staphylococcal Nuclease Refined At 1.7 Angstroms Resolution" . . . . . 95.51 149 97.99 100.00 1.08e-101 . . . . 644 1 64 no PDB 1STY . "The Alpha Aneurism: A Structural Motif Revealed In An Insertion Mutant Of Staphylococcal Nuclease" . . . . . 96.15 150 97.33 99.33 8.99e-100 . . . . 644 1 65 no PDB 1SYC . "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" . . . . . 95.51 149 97.32 99.33 2.27e-100 . . . . 644 1 66 no PDB 1SYD . "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" . . . . . 95.51 149 97.32 99.33 2.27e-100 . . . . 644 1 67 no PDB 1SYE . "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" . . . . . 95.51 149 97.32 99.33 1.27e-100 . . . . 644 1 68 no PDB 1SYF . "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" . . . . . 95.51 149 97.32 99.33 1.27e-100 . . . . 644 1 69 no PDB 1SYG . "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" . . . . . 95.51 149 97.32 99.33 9.99e-101 . . . . 644 1 70 no PDB 2ENB . "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" . . . . . 86.54 135 98.52 100.00 8.10e-92 . . . . 644 1 71 no PDB 2EXZ . "Crystal Structure Of Staphylococcal Nuclease Mutant T22c" . . . . . 95.51 149 97.32 99.33 4.22e-101 . . . . 644 1 72 no PDB 2EY1 . "Crystal Structure Of Staphylococcal Nuclease Mutant T22v" . . . . . 95.51 149 97.32 99.33 5.42e-101 . . . . 644 1 73 no PDB 2EY2 . "Crystal Structure Of Staphylococcal Nuclease Mutant T41c" . . . . . 95.51 149 97.32 99.33 4.22e-101 . . . . 644 1 74 no PDB 2EY5 . "Crystal Structure Of Staphylococcal Nuclease Mutant T41s" . . . . . 95.51 149 97.32 100.00 2.52e-101 . . . . 644 1 75 no PDB 2EY6 . "Crystal Structure Of Staphylococcal Nuclease Mutant T41v" . . . . . 95.51 149 97.32 99.33 5.42e-101 . . . . 644 1 76 no PDB 2EYF . "Crystal Structure Of Staphylococcal Nuclease Mutant T44v" . . . . . 95.51 149 97.32 99.33 5.42e-101 . . . . 644 1 77 no PDB 2EYH . "Crystal Structure Of Staphylococcal Nuclease Mutant T62s" . . . . . 95.51 149 97.32 100.00 2.52e-101 . . . . 644 1 78 no PDB 2EYJ . "Crystal Structure Of Staphylococcal Nuclease Mutant T62v" . . . . . 95.51 149 97.32 99.33 5.42e-101 . . . . 644 1 79 no PDB 2EYL . "Crystal Structure Of Staphylococcal Nuclease Mutant T82s" . . . . . 95.51 149 97.32 100.00 2.52e-101 . . . . 644 1 80 no PDB 2EYM . "Crystal Structure Of Staphylococcal Nuclease Mutant T120c" . . . . . 95.51 149 97.32 99.33 4.22e-101 . . . . 644 1 81 no PDB 2EYO . "Crystal Structure Of Staphylococcal Nuclease Mutant T120s" . . . . . 95.51 149 97.32 100.00 2.52e-101 . . . . 644 1 82 no PDB 2EYP . "Crystal Structure Of Staphylococcal Nuclease Mutant T120v" . . . . . 95.51 149 97.32 99.33 5.42e-101 . . . . 644 1 83 no PDB 2F0D . "Crystal Structure Of Staphylococcal Nuclease Mutant I92v" . . . . . 95.51 149 97.32 100.00 1.84e-101 . . . . 644 1 84 no PDB 2F0E . "Crystal Structure Of Staphylococcal Nuclease Mutant V23l" . . . . . 95.51 149 97.32 100.00 3.24e-101 . . . . 644 1 85 no PDB 2F0F . "Crystal Structure Of Staphylococcal Nuclease Mutant L25i" . . . . . 95.51 149 97.32 100.00 2.31e-101 . . . . 644 1 86 no PDB 2F0G . "Crystal Structure Of Staphylococcal Nuclease Mutant V66i" . . . . . 95.51 149 97.32 100.00 1.61e-101 . . . . 644 1 87 no PDB 2F0H . "Crystal Structure Of Staphylococcal Nuclease Mutant V66l" . . . . . 95.51 149 97.32 100.00 3.24e-101 . . . . 644 1 88 no PDB 2F0I . "Crystal Structure Of Staphylococcal Nuclease Mutant I72l" . . . . . 95.51 149 97.32 100.00 3.00e-101 . . . . 644 1 89 no PDB 2F0J . "Crystal Structure Of Staphylococcal Nuclease Mutant I72v" . . . . . 95.51 149 97.32 100.00 1.84e-101 . . . . 644 1 90 no PDB 2F3V . "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With V66w Mutation" . . . . . 70.51 110 98.18 99.09 2.98e-70 . . . . 644 1 91 no PDB 2F3W . "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease In 2m Tmao" . . . . . 70.51 110 99.09 100.00 1.52e-71 . . . . 644 1 92 no PDB 2KHS . "Solution Structure Of Snase121:snase(111-143) Complex" . . . . . 77.56 121 99.17 100.00 9.90e-81 . . . . 644 1 93 no PDB 2KQ3 . "Solution Structure Of Snase140" . . . . . 89.74 140 98.57 99.29 2.41e-94 . . . . 644 1 94 no PDB 2NUC . "Staphlococcal Nuclease, Ethane Thiol Disulfide To V23c Variant" . . . . . 95.51 149 97.32 99.33 5.92e-101 . . . . 644 1 95 no PDB 2SNM . "In A Staphylococcal Nuclease Mutant The Side-chain Of A Lysine Replacing Valine 66 Is Fully Buried In The Hydrophobic Core" . . . . . 95.51 149 97.32 99.33 1.20e-100 . . . . 644 1 96 no PDB 2SNS . "Staphylococcal Nuclease. Proposed Mechanism Of Action Based On Structure Of Enzyme-Thymidine 3(Prime),5(Prime)-Biphosphate-Calc" . . . . . 95.51 149 100.00 100.00 5.62e-104 . . . . 644 1 97 no PDB 2SOB . "Sn-Ob, Ob-Fold Sub-Domain Of Staphylococcal Nuclease, Nmr, 10 Structures" . . . . . 66.03 103 97.09 99.03 2.05e-64 . . . . 644 1 98 no PDB 3NUC . "Staphlococcal Nuclease, 1-N-Propane Thiol Disulfide To V23c Variant" . . . . . 95.51 149 97.32 99.33 5.92e-101 . . . . 644 1 99 no PDB 4G57 . "Staphylococcal Nuclease Double Mutant I72l, I92l" . . . . . 86.54 135 97.78 100.00 1.16e-91 . . . . 644 1 100 no PDB 4K14 . "Crystal Structure Of Staphylococcal Nuclease Mutant V66i/v99l" . . . . . 87.18 136 97.79 100.00 2.52e-92 . . . . 644 1 101 no PDB 4K8I . "Crystal Structure Of Staphylococcal Nuclease Mutant I92v/v99l" . . . . . 86.54 135 97.78 100.00 1.03e-91 . . . . 644 1 102 no PDB 4K8J . "Crystal Structure Of Staphylococcal Nuclease Mutant V23l/v66i" . . . . . 86.54 135 97.78 100.00 7.51e-92 . . . . 644 1 103 no PDB 4QB4 . "Crystal Structure Of Staphylococcal Nuclease Mutant V23l/l25v/v66l" . . . . . 87.18 136 97.06 100.00 1.56e-91 . . . . 644 1 104 no PDB 4WOR . "Staphylococcal Nuclease In Complex With Ca2+ And Thymidine-3'-5'- Diphosphate (pdtp) At Room Temperature" . . . . . 95.51 149 97.99 100.00 1.08e-101 . . . . 644 1 105 no PDB 5NUC . "Staphylococcal Nuclease, 1-N-Pentane Thiol Disulfide To V23c Variant" . . . . . 95.51 149 97.32 99.33 5.92e-101 . . . . 644 1 106 no DBJ BAB94634 . "staphylococcal nuclease [Staphylococcus aureus subsp. aureus MW2]" . . . . . 98.72 228 97.40 99.35 4.62e-105 . . . . 644 1 107 no DBJ BAF67032 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus str. Newman]" . . . . . 99.36 228 97.42 99.35 4.72e-106 . . . . 644 1 108 no EMBL CAA24594 . "nuclease [Staphylococcus aureus]" . . . . . 99.36 231 98.06 100.00 1.24e-107 . . . . 644 1 109 no EMBL CAG39855 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus MRSA252]" . . . . . 98.72 228 97.40 99.35 3.76e-105 . . . . 644 1 110 no EMBL CAG42530 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus MSSA476]" . . . . . 98.72 228 97.40 99.35 4.62e-105 . . . . 644 1 111 no EMBL CAQ49298 . "thermonuclease (TNase) (Micrococcal nuclease)(Staphylococcal nuclease) [Staphylococcus aureus subsp. aureus ST398]" . . . . . 99.36 228 97.42 99.35 3.76e-106 . . . . 644 1 112 no EMBL CBI48745 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus TW20]" . . . . . 99.36 228 97.42 99.35 4.72e-106 . . . . 644 1 113 no GB AAC14660 . "deltaSP-Nuc [Cloning vector pFUN]" . . . . . 99.36 155 98.06 100.00 7.86e-107 . . . . 644 1 114 no GB AAW36415 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus COL]" . . . . . 99.36 228 97.42 99.35 4.72e-106 . . . . 644 1 115 no GB ABD22328 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus USA300_FPR3757]" . . . . . 99.36 228 97.42 99.35 4.72e-106 . . . . 644 1 116 no GB ABD29945 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 99.36 228 97.42 99.35 4.72e-106 . . . . 644 1 117 no GB ABF58092 . "thermostable nuclease [Staphylococcus aureus]" . . . . . 92.95 218 98.62 99.31 1.24e-98 . . . . 644 1 118 no PRF 1109959A . nuclease,staphylococcal . . . . . 99.36 242 98.06 100.00 1.40e-107 . . . . 644 1 119 no PRF 710414A . nuclease . . . . . 95.51 149 97.99 100.00 1.08e-101 . . . . 644 1 120 no REF NP_645586 . "nuclease [Staphylococcus aureus subsp. aureus MW2]" . . . . . 98.72 228 97.40 99.35 4.62e-105 . . . . 644 1 121 no REF WP_000141556 . "thermonuclease [Staphylococcus aureus]" . . . . . 99.36 228 97.42 99.35 4.01e-106 . . . . 644 1 122 no REF WP_001548082 . "thermonuclease [Staphylococcus aureus]" . . . . . 99.36 228 97.42 99.35 4.72e-106 . . . . 644 1 123 no REF WP_001566557 . "thermonuclease [Staphylococcus aureus]" . . . . . 99.36 228 97.42 99.35 4.57e-106 . . . . 644 1 124 no REF WP_001574556 . "thermonuclease [Staphylococcus aureus]" . . . . . 99.36 228 97.42 99.35 3.76e-106 . . . . 644 1 125 no SP P00644 . "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Contains:" . . . . . 99.36 231 98.06 100.00 1.24e-107 . . . . 644 1 126 no SP Q5HHM4 . "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" . . . . . 99.36 228 97.42 99.35 4.72e-106 . . . . 644 1 127 no SP Q6GB41 . "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" . . . . . 98.72 228 97.40 99.35 4.62e-105 . . . . 644 1 128 no SP Q6GIK1 . "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" . . . . . 98.72 228 97.40 99.35 3.76e-105 . . . . 644 1 129 no SP Q8NXI6 . "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" . . . . . 98.72 228 97.40 99.35 4.62e-105 . . . . 644 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'micrococcal nuclease' common 644 1 'with N-terminal heptapeptide MDPTVYS' variant 644 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 644 1 2 . ASP . 644 1 3 . PRO . 644 1 4 . THR . 644 1 5 . VAL . 644 1 6 . TYR . 644 1 7 . SER . 644 1 8 . ALA . 644 1 9 . THR . 644 1 10 . SER . 644 1 11 . THR . 644 1 12 . LYS . 644 1 13 . LYS . 644 1 14 . LEU . 644 1 15 . HIS . 644 1 16 . LYS . 644 1 17 . GLU . 644 1 18 . PRO . 644 1 19 . ALA . 644 1 20 . THR . 644 1 21 . LEU . 644 1 22 . ILE . 644 1 23 . LYS . 644 1 24 . ALA . 644 1 25 . ILE . 644 1 26 . ASP . 644 1 27 . GLY . 644 1 28 . ASP . 644 1 29 . THR . 644 1 30 . VAL . 644 1 31 . LYS . 644 1 32 . LEU . 644 1 33 . MET . 644 1 34 . TYR . 644 1 35 . LYS . 644 1 36 . GLY . 644 1 37 . GLN . 644 1 38 . PRO . 644 1 39 . MET . 644 1 40 . THR . 644 1 41 . PHE . 644 1 42 . ARG . 644 1 43 . LEU . 644 1 44 . LEU . 644 1 45 . LEU . 644 1 46 . VAL . 644 1 47 . ASP . 644 1 48 . THR . 644 1 49 . PRO . 644 1 50 . GLU . 644 1 51 . THR . 644 1 52 . LYS . 644 1 53 . HIS . 644 1 54 . PRO . 644 1 55 . LYS . 644 1 56 . LYS . 644 1 57 . GLY . 644 1 58 . VAL . 644 1 59 . GLU . 644 1 60 . LYS . 644 1 61 . TYR . 644 1 62 . GLY . 644 1 63 . PRO . 644 1 64 . GLU . 644 1 65 . ALA . 644 1 66 . SER . 644 1 67 . ALA . 644 1 68 . PHE . 644 1 69 . THR . 644 1 70 . LYS . 644 1 71 . LYS . 644 1 72 . MET . 644 1 73 . VAL . 644 1 74 . GLU . 644 1 75 . ASN . 644 1 76 . ALA . 644 1 77 . LYS . 644 1 78 . LYS . 644 1 79 . ILE . 644 1 80 . GLU . 644 1 81 . VAL . 644 1 82 . GLU . 644 1 83 . PHE . 644 1 84 . ASN . 644 1 85 . LYS . 644 1 86 . GLY . 644 1 87 . GLN . 644 1 88 . ARG . 644 1 89 . THR . 644 1 90 . ASP . 644 1 91 . LYS . 644 1 92 . TYR . 644 1 93 . GLY . 644 1 94 . ARG . 644 1 95 . GLY . 644 1 96 . LEU . 644 1 97 . ALA . 644 1 98 . TYR . 644 1 99 . ILE . 644 1 100 . TYR . 644 1 101 . ALA . 644 1 102 . ASP . 644 1 103 . GLY . 644 1 104 . LYS . 644 1 105 . MET . 644 1 106 . VAL . 644 1 107 . ASN . 644 1 108 . GLU . 644 1 109 . ALA . 644 1 110 . LEU . 644 1 111 . VAL . 644 1 112 . ARG . 644 1 113 . GLN . 644 1 114 . GLY . 644 1 115 . LEU . 644 1 116 . ALA . 644 1 117 . LYS . 644 1 118 . VAL . 644 1 119 . ALA . 644 1 120 . TYR . 644 1 121 . VAL . 644 1 122 . TYR . 644 1 123 . LYS . 644 1 124 . PRO . 644 1 125 . ASN . 644 1 126 . ASN . 644 1 127 . THR . 644 1 128 . HIS . 644 1 129 . GLU . 644 1 130 . GLN . 644 1 131 . HIS . 644 1 132 . LEU . 644 1 133 . ARG . 644 1 134 . LYS . 644 1 135 . SER . 644 1 136 . GLU . 644 1 137 . ALA . 644 1 138 . GLN . 644 1 139 . ALA . 644 1 140 . LYS . 644 1 141 . LYS . 644 1 142 . GLU . 644 1 143 . LYS . 644 1 144 . LEU . 644 1 145 . ASN . 644 1 146 . ILE . 644 1 147 . TRP . 644 1 148 . SER . 644 1 149 . GLU . 644 1 150 . ASN . 644 1 151 . ASP . 644 1 152 . ALA . 644 1 153 . ASP . 644 1 154 . SER . 644 1 155 . GLY . 644 1 156 . GLN . 644 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 644 1 . ASP 2 2 644 1 . PRO 3 3 644 1 . THR 4 4 644 1 . VAL 5 5 644 1 . TYR 6 6 644 1 . SER 7 7 644 1 . ALA 8 8 644 1 . THR 9 9 644 1 . SER 10 10 644 1 . THR 11 11 644 1 . LYS 12 12 644 1 . LYS 13 13 644 1 . LEU 14 14 644 1 . HIS 15 15 644 1 . LYS 16 16 644 1 . GLU 17 17 644 1 . PRO 18 18 644 1 . ALA 19 19 644 1 . THR 20 20 644 1 . LEU 21 21 644 1 . ILE 22 22 644 1 . LYS 23 23 644 1 . ALA 24 24 644 1 . ILE 25 25 644 1 . ASP 26 26 644 1 . GLY 27 27 644 1 . ASP 28 28 644 1 . THR 29 29 644 1 . VAL 30 30 644 1 . LYS 31 31 644 1 . LEU 32 32 644 1 . MET 33 33 644 1 . TYR 34 34 644 1 . LYS 35 35 644 1 . GLY 36 36 644 1 . GLN 37 37 644 1 . PRO 38 38 644 1 . MET 39 39 644 1 . THR 40 40 644 1 . PHE 41 41 644 1 . ARG 42 42 644 1 . LEU 43 43 644 1 . LEU 44 44 644 1 . LEU 45 45 644 1 . VAL 46 46 644 1 . ASP 47 47 644 1 . THR 48 48 644 1 . PRO 49 49 644 1 . GLU 50 50 644 1 . THR 51 51 644 1 . LYS 52 52 644 1 . HIS 53 53 644 1 . PRO 54 54 644 1 . LYS 55 55 644 1 . LYS 56 56 644 1 . GLY 57 57 644 1 . VAL 58 58 644 1 . GLU 59 59 644 1 . LYS 60 60 644 1 . TYR 61 61 644 1 . GLY 62 62 644 1 . PRO 63 63 644 1 . GLU 64 64 644 1 . ALA 65 65 644 1 . SER 66 66 644 1 . ALA 67 67 644 1 . PHE 68 68 644 1 . THR 69 69 644 1 . LYS 70 70 644 1 . LYS 71 71 644 1 . MET 72 72 644 1 . VAL 73 73 644 1 . GLU 74 74 644 1 . ASN 75 75 644 1 . ALA 76 76 644 1 . LYS 77 77 644 1 . LYS 78 78 644 1 . ILE 79 79 644 1 . GLU 80 80 644 1 . VAL 81 81 644 1 . GLU 82 82 644 1 . PHE 83 83 644 1 . ASN 84 84 644 1 . LYS 85 85 644 1 . GLY 86 86 644 1 . GLN 87 87 644 1 . ARG 88 88 644 1 . THR 89 89 644 1 . ASP 90 90 644 1 . LYS 91 91 644 1 . TYR 92 92 644 1 . GLY 93 93 644 1 . ARG 94 94 644 1 . GLY 95 95 644 1 . LEU 96 96 644 1 . ALA 97 97 644 1 . TYR 98 98 644 1 . ILE 99 99 644 1 . TYR 100 100 644 1 . ALA 101 101 644 1 . ASP 102 102 644 1 . GLY 103 103 644 1 . LYS 104 104 644 1 . MET 105 105 644 1 . VAL 106 106 644 1 . ASN 107 107 644 1 . GLU 108 108 644 1 . ALA 109 109 644 1 . LEU 110 110 644 1 . VAL 111 111 644 1 . ARG 112 112 644 1 . GLN 113 113 644 1 . GLY 114 114 644 1 . LEU 115 115 644 1 . ALA 116 116 644 1 . LYS 117 117 644 1 . VAL 118 118 644 1 . ALA 119 119 644 1 . TYR 120 120 644 1 . VAL 121 121 644 1 . TYR 122 122 644 1 . LYS 123 123 644 1 . PRO 124 124 644 1 . ASN 125 125 644 1 . ASN 126 126 644 1 . THR 127 127 644 1 . HIS 128 128 644 1 . GLU 129 129 644 1 . GLN 130 130 644 1 . HIS 131 131 644 1 . LEU 132 132 644 1 . ARG 133 133 644 1 . LYS 134 134 644 1 . SER 135 135 644 1 . GLU 136 136 644 1 . ALA 137 137 644 1 . GLN 138 138 644 1 . ALA 139 139 644 1 . LYS 140 140 644 1 . LYS 141 141 644 1 . GLU 142 142 644 1 . LYS 143 143 644 1 . LEU 144 144 644 1 . ASN 145 145 644 1 . ILE 146 146 644 1 . TRP 147 147 644 1 . SER 148 148 644 1 . GLU 149 149 644 1 . ASN 150 150 644 1 . ASP 151 151 644 1 . ALA 152 152 644 1 . ASP 153 153 644 1 . SER 154 154 644 1 . GLY 155 155 644 1 . GLN 156 156 644 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 644 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $micrococcal_nuclease . 1280 organism . 'Staphylococcus aereus' . . Bacteria . Staphylococcus aereus . . . . . . . . . . . . . . . . . . . . . . 644 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 644 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $micrococcal_nuclease . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 644 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 644 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 644 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . na 644 1 temperature 310 . K 644 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 644 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 644 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 644 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 644 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 644 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 644 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C . TSP CH3 . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 644 1 H . HOD . . . . . ppm 4.66 . . . . . . 1 $entry_citation . . 1 $entry_citation 644 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 644 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 644 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 18 18 PRO CA C 13 63.5 . . 1 . . . . . . . . 644 1 2 . 1 1 18 18 PRO HA H 1 4.94 . . 1 . . . . . . . . 644 1 3 . 1 1 18 18 PRO CG C 13 27.5 . . 1 . . . . . . . . 644 1 4 . 1 1 18 18 PRO HB2 H 1 2.43 . . 2 . . . . . . . . 644 1 5 . 1 1 18 18 PRO HB3 H 1 2.08 . . 2 . . . . . . . . 644 1 6 . 1 1 18 18 PRO HG2 H 1 2.21 . . 2 . . . . . . . . 644 1 7 . 1 1 18 18 PRO HG3 H 1 2.15 . . 2 . . . . . . . . 644 1 8 . 1 1 18 18 PRO HD2 H 1 3.96 . . 2 . . . . . . . . 644 1 9 . 1 1 18 18 PRO HD3 H 1 3.9 . . 2 . . . . . . . . 644 1 10 . 1 1 38 38 PRO CA C 13 62.9 . . 1 . . . . . . . . 644 1 11 . 1 1 38 38 PRO HA H 1 4.86 . . 1 . . . . . . . . 644 1 12 . 1 1 38 38 PRO CG C 13 28.1 . . 1 . . . . . . . . 644 1 13 . 1 1 38 38 PRO HB2 H 1 2.06 . . 2 . . . . . . . . 644 1 14 . 1 1 38 38 PRO HB3 H 1 1.91 . . 2 . . . . . . . . 644 1 15 . 1 1 38 38 PRO HG2 H 1 2.28 . . 2 . . . . . . . . 644 1 16 . 1 1 38 38 PRO HG3 H 1 1.99 . . 2 . . . . . . . . 644 1 17 . 1 1 38 38 PRO HD2 H 1 3.8 . . 2 . . . . . . . . 644 1 18 . 1 1 38 38 PRO HD3 H 1 3.79 . . 2 . . . . . . . . 644 1 19 . 1 1 49 49 PRO CA C 13 62.4 . . 1 . . . . . . . . 644 1 20 . 1 1 49 49 PRO HA H 1 4.66 . . 1 . . . . . . . . 644 1 21 . 1 1 49 49 PRO CG C 13 28.3 . . 1 . . . . . . . . 644 1 22 . 1 1 49 49 PRO HB2 H 1 2.36 . . 2 . . . . . . . . 644 1 23 . 1 1 49 49 PRO HB3 H 1 1.49 . . 2 . . . . . . . . 644 1 24 . 1 1 49 49 PRO HG2 H 1 2 . . 1 . . . . . . . . 644 1 25 . 1 1 49 49 PRO HG3 H 1 2 . . 1 . . . . . . . . 644 1 26 . 1 1 49 49 PRO HD2 H 1 3.74 . . 2 . . . . . . . . 644 1 27 . 1 1 49 49 PRO HD3 H 1 3.51 . . 2 . . . . . . . . 644 1 28 . 1 1 54 54 PRO CA C 13 65.3 . . 1 . . . . . . . . 644 1 29 . 1 1 54 54 PRO HA H 1 4.28 . . 1 . . . . . . . . 644 1 30 . 1 1 54 54 PRO CG C 13 27.7 . . 1 . . . . . . . . 644 1 31 . 1 1 54 54 PRO HB2 H 1 2.31 . . 2 . . . . . . . . 644 1 32 . 1 1 54 54 PRO HB3 H 1 1.9 . . 2 . . . . . . . . 644 1 33 . 1 1 54 54 PRO HG2 H 1 1.92 . . 2 . . . . . . . . 644 1 34 . 1 1 54 54 PRO HG3 H 1 1.78 . . 2 . . . . . . . . 644 1 35 . 1 1 54 54 PRO HD2 H 1 3.58 . . 2 . . . . . . . . 644 1 36 . 1 1 54 54 PRO HD3 H 1 2.66 . . 2 . . . . . . . . 644 1 37 . 1 1 63 63 PRO CA C 13 65.9 . . 1 . . . . . . . . 644 1 38 . 1 1 63 63 PRO HA H 1 4.17 . . 1 . . . . . . . . 644 1 39 . 1 1 63 63 PRO CG C 13 28.4 . . 1 . . . . . . . . 644 1 40 . 1 1 63 63 PRO HB2 H 1 2.41 . . 2 . . . . . . . . 644 1 41 . 1 1 63 63 PRO HB3 H 1 1.83 . . 2 . . . . . . . . 644 1 42 . 1 1 63 63 PRO HG2 H 1 2.22 . . 2 . . . . . . . . 644 1 43 . 1 1 63 63 PRO HG3 H 1 1.9 . . 2 . . . . . . . . 644 1 44 . 1 1 63 63 PRO HD2 H 1 3.92 . . 2 . . . . . . . . 644 1 45 . 1 1 63 63 PRO HD3 H 1 3.76 . . 2 . . . . . . . . 644 1 46 . 1 1 124 124 PRO CA C 13 64.4 . . 1 . . . . . . . . 644 1 47 . 1 1 124 124 PRO HA H 1 4.65 . . 1 . . . . . . . . 644 1 48 . 1 1 124 124 PRO CG C 13 24.1 . . 1 . . . . . . . . 644 1 49 . 1 1 124 124 PRO HB2 H 1 2.41 . . 2 . . . . . . . . 644 1 50 . 1 1 124 124 PRO HB3 H 1 2.15 . . 2 . . . . . . . . 644 1 51 . 1 1 124 124 PRO HG2 H 1 2.02 . . 2 . . . . . . . . 644 1 52 . 1 1 124 124 PRO HG3 H 1 1.34 . . 2 . . . . . . . . 644 1 53 . 1 1 124 124 PRO HD2 H 1 3.62 . . 2 . . . . . . . . 644 1 54 . 1 1 124 124 PRO HD3 H 1 3.58 . . 2 . . . . . . . . 644 1 stop_ save_