data_17069 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone dynamics of E73 from SSV-RH ; _BMRB_accession_number 17069 _BMRB_flat_file_name bmr17069.str _Entry_type original _Submission_date 2010-07-21 _Accession_date 2010-07-21 _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 Goel Anupam . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 spectral_density_values 1 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 58 "T2 relaxation values" 58 "order parameters" 57 "spectral density values" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-02 update BMRB 'Tau e, f, and s val units corrected from ns to ps' 2010-08-24 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16177 'Chemical shift assignments for E73 from SSV-RH' stop_ save_ ############################# # Citation for this entry # ############################# save_Structure_and_dynamics_of_E73 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and dynamics characterization of the E73 protein from Sulfolobus Spindle-shaped Virus Ragged Hills (SSV-RH), a hyperthermophilic crenarchaeal virus from Yellowstone National Park.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schlenker Casey J. . 2 Goel Anupam . . 3 Tripet Brian P. . 4 Menon Smita K. . 5 Lawrence 'C. Martin' . . 6 Valerie Copie . . stop_ _Journal_abbreviation Biochemistry _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E73 Homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'E73, chain 1' $E73 'E73, chain 2' $E73 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_E73 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E73 _Molecular_mass 9578.2 _Mol_thiol_state 'not present' _Details 'This Molecule exists as a homodimer under NMR conditions' ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; MHHHHHHMVESKKIAKKKTT LAFDEDVYHTLKLVSVYLNR DMTEIIEEAVVMWLIQNKEK LPNELKPKIDEISKRFFPAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -6 MET 2 -5 HIS 3 -4 HIS 4 -3 HIS 5 -2 HIS 6 -1 HIS 7 0 HIS 8 1 MET 9 2 VAL 10 3 GLU 11 4 SER 12 5 LYS 13 6 LYS 14 7 ILE 15 8 ALA 16 9 LYS 17 10 LYS 18 11 LYS 19 12 THR 20 13 THR 21 14 LEU 22 15 ALA 23 16 PHE 24 17 ASP 25 18 GLU 26 19 ASP 27 20 VAL 28 21 TYR 29 22 HIS 30 23 THR 31 24 LEU 32 25 LYS 33 26 LEU 34 27 VAL 35 28 SER 36 29 VAL 37 30 TYR 38 31 LEU 39 32 ASN 40 33 ARG 41 34 ASP 42 35 MET 43 36 THR 44 37 GLU 45 38 ILE 46 39 ILE 47 40 GLU 48 41 GLU 49 42 ALA 50 43 VAL 51 44 VAL 52 45 MET 53 46 TRP 54 47 LEU 55 48 ILE 56 49 GLN 57 50 ASN 58 51 LYS 59 52 GLU 60 53 LYS 61 54 LEU 62 55 PRO 63 56 ASN 64 57 GLU 65 58 LEU 66 59 LYS 67 60 PRO 68 61 LYS 69 62 ILE 70 63 ASP 71 64 GLU 72 65 ILE 73 66 SER 74 67 LYS 75 68 ARG 76 69 PHE 77 70 PHE 78 71 PRO 79 72 ALA 80 73 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 BMRB 16177 E73 100.00 80 100.00 100.00 2.00e-49 BMRB 18132 ORF_E73 91.25 73 100.00 100.00 1.15e-43 PDB 4AAI "Thermostable Protein From Hyperthermophilic Virus Ssv-rh" 88.75 73 100.00 100.00 3.31e-42 GB AAR27912 "ORF E73 [Sulfolobus virus Ragged Hills]" 91.25 73 100.00 100.00 1.15e-43 REF NP_963940 "ORF E73 [Sulfolobus virus Ragged Hills]" 91.25 73 100.00 100.00 1.15e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $E73 'Sulfolobus spindle Virus' 00.028.0.01.001. 256994 Virus . Fusellovirus 'Sulfolobus spindle-shaped Virus' 'Ragged Hills' E73 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 $E73 'recombinant technology' . Escherichia coli BL21(DE3) pET14 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_relax _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $E73 5 mM '[U-100% 13C; U-100% 15N]' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' PMSF 0.1 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_ModelFree _Saveframe_category software _Name ModelFree _Version . loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'data analysis' 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_15N_T1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T1' _Sample_label $sample_relax save_ save_2D_15N_T2_interleaved_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T2 interleaved' _Sample_label $sample_relax save_ save_2D_15N_{1H}_nOe_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N {1H} nOe' _Sample_label $sample_relax 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' 0.005 . M pH 5.0 . pH pressure 1 . atm temperature 312 . K stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_relax stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units ms _Mol_system_component_name 'E73, chain 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 10 GLU N 758.1 52.5 2 14 ILE N 725.8 6.2 3 15 ALA N 684.7 4.0 4 16 LYS N 758.1 33.0 5 17 LYS N 734.8 0.2 6 19 THR N 760.8 8.8 7 21 LEU N 725.7 5.7 8 22 ALA N 721.7 41.5 9 24 ASP N 783.2 9.4 10 25 GLU N 705.1 14.5 11 26 ASP N 735.6 20.7 12 27 VAL N 759.3 9.9 13 28 TYR N 767.4 82.4 14 29 HIS N 675.7 7.6 15 30 THR N 769.4 91.9 16 32 LYS N 797.6 6.8 17 33 LEU N 795.1 2.1 18 34 VAL N 739.3 10.3 19 35 SER N 743.3 1.6 20 36 VAL N 777.6 29.1 21 37 TYR N 749.3 15.1 22 38 LEU N 718.9 25.3 23 39 ASN N 919.2 8.3 24 40 ARG N 864.2 19.9 25 41 ASP N 847.1 10.8 26 42 MET N 728.5 17.0 27 43 THR N 675.5 11.9 28 44 GLU N 706.3 13.2 29 46 ILE N 690.7 13.9 30 47 GLU N 683.4 7.9 31 48 GLU N 702.3 26.8 32 49 ALA N 683.1 1.8 33 50 VAL N 760.1 8.4 34 51 VAL N 716.0 5.2 35 52 MET N 753.0 15.2 36 53 TRP N 690.2 89.7 37 54 LEU N 727.3 1.2 38 55 ILE N 701.7 20.2 39 56 GLN N 734.5 15.0 40 57 ASN N 791.5 11.0 41 58 LYS N 758.7 6.9 42 59 GLU N 676.0 8.8 43 60 LYS N 725.6 7.7 44 61 LEU N 767.7 8.9 45 63 ASN N 727.3 1.2 46 65 LEU N 734.8 7.9 47 66 LYS N 708.6 17.6 48 68 LYS N 767.5 0.4 49 69 ILE N 737.6 93.3 50 71 GLU N 772.2 13.1 51 72 ILE N 753.3 7.6 52 73 SER N 705.9 3.1 53 74 LYS N 692.2 9.6 54 75 ARG N 731.4 4.0 55 76 PHE N 733.8 10.2 56 77 PHE N 749.9 59.0 57 79 ALA N 779.6 50.7 58 80 LYS N 1003.2 9.7 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_relax stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units ms _Mol_system_component_name 'E73, chain 1' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 10 GLU N 311.10 3.68 . . 2 14 ILE N 156.35 1.20 . . 3 15 ALA N 113.70 1.84 . . 4 16 LYS N 89.92 2.19 . . 5 17 LYS N 84.87 3.46 . . 6 19 THR N 73.98 0.69 . . 7 21 LEU N 81.09 0.18 . . 8 22 ALA N 89.72 1.91 . . 9 24 ASP N 79.64 5.33 . . 10 25 GLU N 67.07 0.11 . . 11 26 ASP N 64.24 1.74 . . 12 27 VAL N 68.01 1.82 . . 13 28 TYR N 61.11 1.98 . . 14 29 HIS N 70.45 1.03 . . 15 30 THR N 63.65 0.50 . . 16 32 LYS N 62.16 0.35 . . 17 33 LEU N 64.25 0.08 . . 18 34 VAL N 81.77 1.58 . . 19 35 SER N 62.79 0.05 . . 20 36 VAL N 62.82 3.14 . . 21 37 TYR N 67.31 0.11 . . 22 38 LEU N 66.88 0.09 . . 23 39 ASN N 64.71 0.25 . . 24 40 ARG N 61.46 1.43 . . 25 41 ASP N 74.17 0.82 . . 26 42 MET N 68.58 3.23 . . 27 43 THR N 73.60 0.21 . . 28 44 GLU N 73.76 0.93 . . 29 46 ILE N 70.45 2.50 . . 30 47 GLU N 69.72 0.74 . . 31 48 GLU N 70.31 1.68 . . 32 49 ALA N 68.45 0.75 . . 33 50 VAL N 71.19 0.62 . . 34 51 VAL N 62.60 0.20 . . 35 52 MET N 59.58 0.54 . . 36 53 TRP N 71.16 0.81 . . 37 54 LEU N 68.46 2.45 . . 38 55 ILE N 69.98 1.09 . . 39 56 GLN N 67.17 0.43 . . 40 57 ASN N 73.93 1.75 . . 41 58 LYS N 70.47 0.38 . . 42 59 GLU N 73.80 0.83 . . 43 60 LYS N 73.81 0.30 . . 44 61 LEU N 76.57 0.64 . . 45 63 ASN N 68.46 2.45 . . 46 65 LEU N 68.93 0.27 . . 47 66 LYS N 69.95 0.05 . . 48 68 LYS N 70.34 1.70 . . 49 69 ILE N 69.88 0.86 . . 50 71 GLU N 68.92 0.54 . . 51 72 ILE N 67.13 0.18 . . 52 73 SER N 68.59 0.41 . . 53 74 LYS N 70.56 0.91 . . 54 75 ARG N 69.15 0.56 . . 55 76 PHE N 72.94 2.12 . . 56 77 PHE N 87.05 0.37 . . 57 79 ALA N 177.05 5.02 . . 58 80 LYS N 471.10 1.56 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 15N {1H} nOe' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'E73, chain 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 20000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 10 GLU -0.28 0.00 14 ILE 0.12 0.01 15 ALA 0.34 0.01 16 LYS 0.57 0.03 17 LYS 0.70 0.00 19 THR 0.72 0.02 21 LEU 0.70 0.02 22 ALA 0.67 0.03 24 ASP 0.78 0.01 25 GLU 0.76 0.01 26 ASP 0.74 0.00 27 VAL 0.74 0.04 28 TYR 0.79 0.00 29 HIS 0.80 0.01 30 THR 0.74 0.02 32 LYS 0.80 0.01 33 LEU 0.78 0.01 34 VAL 0.70 0.03 35 SER 0.80 0.03 36 VAL 0.81 0.02 37 TYR 0.78 0.00 38 LEU 0.73 0.02 39 ASN 0.75 0.01 40 ARG 0.78 0.01 41 ASP 0.68 0.01 42 MET 0.71 0.03 43 THR 0.75 0.00 44 GLU 0.75 0.06 46 ILE 0.83 0.01 47 GLU 0.80 0.02 48 GLU 0.81 0.01 49 ALA 0.79 0.01 50 VAL 0.75 0.01 51 VAL 0.77 0.02 52 MET 0.75 0.02 53 TRP 0.78 0.00 54 LEU 0.75 0.03 55 ILE 0.76 0.03 56 GLN 0.77 0.01 57 ASN 0.78 0.01 58 LYS 0.71 0.02 59 GLU 0.74 0.00 60 LYS 0.69 0.00 61 LEU 0.68 0.01 63 ASN 0.75 0.03 65 LEU 0.73 0.00 66 LYS 0.79 0.01 68 LYS 0.69 0.02 69 ILE 0.74 0.00 71 GLU 0.75 0.01 72 ILE 0.68 0.05 73 SER 0.79 0.01 74 LYS 0.74 0.00 75 ARG 0.75 0.01 76 PHE 0.69 0.00 77 PHE 0.62 0.01 79 ALA 0.16 0.00 80 LYS -0.64 0.00 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample_relax $sample_relax $sample_relax stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name 'E73, chain 1' _Tau_e_value_units ps _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 10 GLU N 5 0.14 0.01 847.41 16.291 0.76 0.04 0.18 0.02 . . . . . . 14 ILE N 5 0.39 0.00 916.09 11.518 0.84 0.01 0.46 0.01 . . . . . . 15 ALA N 5 0.59 0.01 945.05 31.14 0.92 0.01 0.64 0.01 . . . . . . 16 LYS N 5 0.74 0.02 1081.4 211.54 0.90 0.02 0.82 0.03 . . . . . . 17 LYS N 5 0.81 0.04 1339.5 197.49 0.92 0.02 0.88 0.02 . . . . . . 19 THR N 2 0.93 0.01 129.38 80.116 . . 0.93 0.01 . . . . . . 21 LEU N 5 0.89 0.00 736.72 189.56 0.96 0.01 0.92 0.01 . . . . . . 22 ALA N 1 0.82 0.02 . . . . 0.82 0.02 . . . . . . 24 ASP N 1 0.94 0.01 . . . . 0.94 0.01 . . . . . . 25 GLU N 1 1.00 0.00 . . . . 1.00 0.00 . . . . . . 26 ASP N 4 0.96 0.02 598 448.62 . . 0.96 0.02 . . . . . . 27 VAL N 1 0.99 0.01 . . . . 0.99 0.01 . . . . . . 28 TYR N 1 1.00 0.02 . . . . 1.00 0.02 . . . . . . 29 HIS N 1 1.00 0.01 . . . . 1.00 0.01 . . . . . . 30 THR N 1 1.00 0.01 . . . . 1.00 0.01 . . . . . . 33 LEU N 4 0.88 0.01 18.87 7.343 . . 0.88 0.01 . . . . . . 34 VAL N 1 0.93 0.01 . . . . 0.93 0.01 . . . . . . 35 SER N 3 0.96 0.01 . . . . 0.96 0.01 . . . . . . 36 VAL N 3 0.92 0.04 . . . . 0.92 0.04 . . . . . . 37 TYR N 4 0.94 0.02 39.988 46.124 . . 0.94 0.02 . . . . . . 38 LEU N 1 1.00 0.00 . . . . 1.00 0.00 . . . . . . 39 ASN N 4 0.78 0.01 12.877 1.834 . . 0.78 0.01 . . . . . . 40 ARG N 4 0.84 0.02 12.926 3.303 . . 0.84 0.02 . . . . . . 41 ASP N 4 0.81 0.02 37.265 7.077 . . 0.81 0.02 . . . . . . 42 MET N 1 0.99 0.02 . . . . 0.99 0.02 . . . . . . 43 THR N 4 0.92 0.02 1363 291.1 . . 0.92 0.02 . . . . . . 44 GLU N 1 0.99 0.01 . . . . 0.99 0.01 . . . . . . 46 ILE N 1 1.00 0.01 . . . . 1.00 0.01 . . . . . . 47 GLU N 1 1.00 0.01 . . . . 1.00 0.01 . . . . . . 48 GLU N 1 1.00 0.01 . . . . 1.00 0.01 . . . . . . 49 ALA N 1 1.00 0.00 . . . . 1.00 0.00 . . . . . . 50 VAL N 4 0.94 0.01 61.709 19.28 . . 0.94 0.01 . . . . . . 51 VAL N 3 1.00 0.00 . . . . 1.00 0.00 . . . . . . 52 MET N 3 0.95 0.02 . . . . 0.95 0.02 . . . . . . 53 TRP N 2 0.98 0.01 339.65 471.2 . . 0.98 0.01 . . . . . . 54 LEU N 1 0.99 0.01 . . . . 0.99 0.01 . . . . . . 55 ILE N 1 1.00 0.01 . . . . 1.00 0.01 . . . . . . 56 GLN N 4 0.97 0.02 70.522 274.42 . . 0.97 0.02 . . . . . . 57 ASN N 1 0.93 0.01 . . . . 0.93 0.01 . . . . . . 58 LYS N 4 0.92 0.01 70.938 18.476 . . 0.92 0.01 . . . . . . 59 GLU N 4 0.92 0.01 1336.5 179.46 . . 0.92 0.01 . . . . . . 60 LYS N 4 0.94 0.01 203.87 58.377 . . 0.94 0.01 . . . . . . 61 LEU N 2 0.92 0.01 94.112 19.954 . . 0.92 0.01 . . . . . . 63 ASN N 1 1.00 0.00 . . . . 1.00 0.00 . . . . . . 65 LEU N 4 0.94 0.01 97.655 18.331 . . 0.94 0.01 . . . . . . 66 LYS N 1 1.00 0.00 . . . . . . . . . . . . 68 LYS N 4 0.90 0.01 59.689 22.307 . . 0.90 0.01 . . . . . . 69 ILE N 4 0.96 0.06 162.31 791.18 . . 0.96 0.06 . . . . . . 71 GLU N 4 0.91 0.02 36.371 12.266 . . 0.91 0.02 . . . . . . 72 ILE N 3 0.97 0.01 . . . . 0.97 0.01 . . . . . . 73 SER N 1 1.00 0.00 . . . . 1.00 0.00 . . . . . . 74 LYS N 4 0.94 0.01 1076.1 230.73 . . 0.94 0.01 . . . . . . 75 ARG N 1 1.00 0.00 . . . . 1.00 0.00 . . . . . . 76 PHE N 2 0.94 0.01 603.99 219.35 . . 0.94 0.01 . . . . . . 77 PHE N 2 0.83 0.00 57.355 6.337 . . 0.83 0.00 . . . . . . 79 ALA N 5 0.32 0.02 1025.9 33.848 0.75 0.03 0.42 0.03 . . . . . . 80 LYS N 5 0.08 0.00 698.41 4.567 0.62 0.01 0.13 0.00 . . . . . . stop_ _Tau_s_value_units ps save_