data_5I55 # _entry.id 5I55 # _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 5.279 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code PDB 5I55 WWPDB D_1000218294 # _pdbx_database_status.status_code REL _pdbx_database_status.status_code_sf REL _pdbx_database_status.status_code_mr ? _pdbx_database_status.entry_id 5I55 _pdbx_database_status.recvd_initial_deposition_date 2016-02-14 _pdbx_database_status.SG_entry N _pdbx_database_status.deposit_site RCSB _pdbx_database_status.process_site PDBE _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? _pdbx_database_status.pdb_format_compatible Y # loop_ _audit_author.name _audit_author.pdbx_ordinal _audit_author.identifier_ORCID 'Landau, M.' 1 ? 'Moshe, A.' 2 ? 'Tayeb-Fligelman, E.' 3 ? 'Sawaya, M.R.' 4 ? 'Coquelle, N.' 5 ? 'Colletier, J.-P.' 6 ? # _citation.abstract ? _citation.abstract_id_CAS ? _citation.book_id_ISBN ? _citation.book_publisher ? _citation.book_publisher_city ? _citation.book_title ? _citation.coordinate_linkage ? _citation.country US _citation.database_id_Medline ? _citation.details ? _citation.id primary _citation.journal_abbrev Science _citation.journal_id_ASTM SCIEAS _citation.journal_id_CSD 0038 _citation.journal_id_ISSN 1095-9203 _citation.journal_full ? _citation.journal_issue ? _citation.journal_volume 355 _citation.language ? _citation.page_first 831 _citation.page_last 833 _citation.title 'The cytotoxic Staphylococcus aureus PSM alpha 3 reveals a cross-alpha amyloid-like fibril.' _citation.year 2017 _citation.database_id_CSD ? _citation.pdbx_database_id_DOI 10.1126/science.aaf4901 _citation.pdbx_database_id_PubMed 28232575 _citation.unpublished_flag ? # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Tayeb-Fligelman, E.' 1 primary 'Tabachnikov, O.' 2 primary 'Moshe, A.' 3 primary 'Goldshmidt-Tran, O.' 4 primary 'Sawaya, M.R.' 5 primary 'Coquelle, N.' 6 primary 'Colletier, J.P.' 7 primary 'Landau, M.' 8 # _cell.angle_alpha 90.000 _cell.angle_alpha_esd ? _cell.angle_beta 111.980 _cell.angle_beta_esd ? _cell.angle_gamma 90.000 _cell.angle_gamma_esd ? _cell.entry_id 5I55 _cell.details ? _cell.formula_units_Z ? _cell.length_a 29.460 _cell.length_a_esd ? _cell.length_b 10.510 _cell.length_b_esd ? _cell.length_c 29.710 _cell.length_c_esd ? _cell.volume ? _cell.volume_esd ? _cell.Z_PDB 2 _cell.reciprocal_angle_alpha ? _cell.reciprocal_angle_beta ? _cell.reciprocal_angle_gamma ? _cell.reciprocal_angle_alpha_esd ? _cell.reciprocal_angle_beta_esd ? _cell.reciprocal_angle_gamma_esd ? _cell.reciprocal_length_a ? _cell.reciprocal_length_b ? _cell.reciprocal_length_c ? _cell.reciprocal_length_a_esd ? _cell.reciprocal_length_b_esd ? _cell.reciprocal_length_c_esd ? _cell.pdbx_unique_axis ? # _symmetry.entry_id 5I55 _symmetry.cell_setting ? _symmetry.Int_Tables_number 4 _symmetry.space_group_name_Hall ? _symmetry.space_group_name_H-M 'P 1 21 1' _symmetry.pdbx_full_space_group_name_H-M ? # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.pdbx_ec _entity.pdbx_mutation _entity.pdbx_fragment _entity.details 1 polymer syn 'Psm alpha-3' 2658.044 1 ? ? ? ? 2 non-polymer syn '(4S)-2-METHYL-2,4-PENTANEDIOL' 118.174 1 ? ? ? ? 3 non-polymer syn 'ACETATE ION' 59.044 1 ? ? ? ? 4 water nat water 18.015 12 ? ? ? ? # _entity_poly.entity_id 1 _entity_poly.type 'polypeptide(L)' _entity_poly.nstd_linkage no _entity_poly.nstd_monomer yes _entity_poly.pdbx_seq_one_letter_code '(MSE)EFVAKLFKFFKDLLGKFLGNN' _entity_poly.pdbx_seq_one_letter_code_can MEFVAKLFKFFKDLLGKFLGNN _entity_poly.pdbx_strand_id A _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 MSE n 1 2 GLU n 1 3 PHE n 1 4 VAL n 1 5 ALA n 1 6 LYS n 1 7 LEU n 1 8 PHE n 1 9 LYS n 1 10 PHE n 1 11 PHE n 1 12 LYS n 1 13 ASP n 1 14 LEU n 1 15 LEU n 1 16 GLY n 1 17 LYS n 1 18 PHE n 1 19 LEU n 1 20 GLY n 1 21 ASN n 1 22 ASN n # _pdbx_entity_src_syn.entity_id 1 _pdbx_entity_src_syn.pdbx_src_id 1 _pdbx_entity_src_syn.pdbx_alt_source_flag sample _pdbx_entity_src_syn.pdbx_beg_seq_num 1 _pdbx_entity_src_syn.pdbx_end_seq_num 22 _pdbx_entity_src_syn.organism_scientific 'Staphylococcus aureus' _pdbx_entity_src_syn.organism_common_name ? _pdbx_entity_src_syn.ncbi_taxonomy_id 1280 _pdbx_entity_src_syn.details 'PSM-alpha3 from S. aureus, synthesized' # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code H9BRQ7_STAAU _struct_ref.pdbx_db_accession H9BRQ7 _struct_ref.pdbx_db_isoform ? _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code MEFVAKLFKFFKDLLGKFLGNN _struct_ref.pdbx_align_begin 1 # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 5I55 _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 1 _struct_ref_seq.pdbx_seq_align_beg_ins_code ? _struct_ref_seq.seq_align_end 22 _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_db_accession H9BRQ7 _struct_ref_seq.db_align_beg 1 _struct_ref_seq.pdbx_db_align_beg_ins_code ? _struct_ref_seq.db_align_end 22 _struct_ref_seq.pdbx_db_align_end_ins_code ? _struct_ref_seq.pdbx_auth_seq_align_beg 1 _struct_ref_seq.pdbx_auth_seq_align_end 22 # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight ACT non-polymer . 'ACETATE ION' ? 'C2 H3 O2 -1' 59.044 ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 HOH non-polymer . WATER ? 'H2 O' 18.015 LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 MPD non-polymer . '(4S)-2-METHYL-2,4-PENTANEDIOL' ? 'C6 H14 O2' 118.174 MSE 'L-peptide linking' n SELENOMETHIONINE ? 'C5 H11 N O2 Se' 196.106 PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 # _exptl.absorpt_coefficient_mu ? _exptl.absorpt_correction_T_max ? _exptl.absorpt_correction_T_min ? _exptl.absorpt_correction_type ? _exptl.absorpt_process_details ? _exptl.entry_id 5I55 _exptl.crystals_number 1 _exptl.details ? _exptl.method 'X-RAY DIFFRACTION' _exptl.method_details ? # _exptl_crystal.colour ? _exptl_crystal.density_diffrn ? _exptl_crystal.density_Matthews 1.61 _exptl_crystal.density_method ? _exptl_crystal.density_percent_sol 23.48 _exptl_crystal.description 'Needle-shaped microcrystal' _exptl_crystal.F_000 ? _exptl_crystal.id 1 _exptl_crystal.preparation ? _exptl_crystal.size_max ? _exptl_crystal.size_mid ? _exptl_crystal.size_min ? _exptl_crystal.size_rad ? _exptl_crystal.colour_lustre ? _exptl_crystal.colour_modifier ? _exptl_crystal.colour_primary ? _exptl_crystal.density_meas ? _exptl_crystal.density_meas_esd ? _exptl_crystal.density_meas_gt ? _exptl_crystal.density_meas_lt ? _exptl_crystal.density_meas_temp ? _exptl_crystal.density_meas_temp_esd ? _exptl_crystal.density_meas_temp_gt ? _exptl_crystal.density_meas_temp_lt ? _exptl_crystal.pdbx_crystal_image_url ? _exptl_crystal.pdbx_crystal_image_format ? _exptl_crystal.pdbx_mosaicity ? _exptl_crystal.pdbx_mosaicity_esd ? # _exptl_crystal_grow.apparatus ? _exptl_crystal_grow.atmosphere ? _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.details ? _exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' _exptl_crystal_grow.method_ref ? _exptl_crystal_grow.pH ? _exptl_crystal_grow.pressure ? _exptl_crystal_grow.pressure_esd ? _exptl_crystal_grow.seeding ? _exptl_crystal_grow.seeding_ref ? _exptl_crystal_grow.temp 293 _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.temp_esd ? _exptl_crystal_grow.time ? _exptl_crystal_grow.pdbx_details 'reservoir contained 0.2 M ammonium acetate, 0.1M BisTris pH 5.5, 45% MPD' _exptl_crystal_grow.pdbx_pH_range ? # _diffrn.ambient_environment ? _diffrn.ambient_temp 100 _diffrn.ambient_temp_details ? _diffrn.ambient_temp_esd ? _diffrn.crystal_id 1 _diffrn.crystal_support ? _diffrn.crystal_treatment ? _diffrn.details ? _diffrn.id 1 _diffrn.ambient_pressure ? _diffrn.ambient_pressure_esd ? _diffrn.ambient_pressure_gt ? _diffrn.ambient_pressure_lt ? _diffrn.ambient_temp_gt ? _diffrn.ambient_temp_lt ? # _diffrn_detector.details ? _diffrn_detector.detector PIXEL _diffrn_detector.diffrn_id 1 _diffrn_detector.type 'DECTRIS PILATUS 6M-F' _diffrn_detector.area_resol_mean ? _diffrn_detector.dtime ? _diffrn_detector.pdbx_frames_total ? _diffrn_detector.pdbx_collection_time_total ? _diffrn_detector.pdbx_collection_date 2015-04-18 # _diffrn_radiation.collimation ? _diffrn_radiation.diffrn_id 1 _diffrn_radiation.filter_edge ? _diffrn_radiation.inhomogeneity ? _diffrn_radiation.monochromator ? _diffrn_radiation.polarisn_norm ? _diffrn_radiation.polarisn_ratio ? _diffrn_radiation.probe ? _diffrn_radiation.type ? _diffrn_radiation.xray_symbol ? _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.pdbx_wavelength_list ? _diffrn_radiation.pdbx_wavelength ? _diffrn_radiation.pdbx_diffrn_protocol MAD _diffrn_radiation.pdbx_analyzer ? _diffrn_radiation.pdbx_scattering_type x-ray # loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.wavelength _diffrn_radiation_wavelength.wt 1 0.9792 1.0 2 0.9794 1.0 3 0.9796 1.0 # _diffrn_source.current ? _diffrn_source.details ? _diffrn_source.diffrn_id 1 _diffrn_source.power ? _diffrn_source.size ? _diffrn_source.source SYNCHROTRON _diffrn_source.target ? _diffrn_source.type 'APS BEAMLINE 24-ID-C' _diffrn_source.voltage ? _diffrn_source.take-off_angle ? _diffrn_source.pdbx_wavelength_list 0.9792,0.9794,0.9796 _diffrn_source.pdbx_wavelength ? _diffrn_source.pdbx_synchrotron_beamline 24-ID-C _diffrn_source.pdbx_synchrotron_site APS # _reflns.B_iso_Wilson_estimate 18.998 _reflns.entry_id 5I55 _reflns.data_reduction_details ? _reflns.data_reduction_method ? _reflns.d_resolution_high 1.450 _reflns.d_resolution_low 16.55 _reflns.details ? _reflns.limit_h_max ? _reflns.limit_h_min ? _reflns.limit_k_max ? _reflns.limit_k_min ? _reflns.limit_l_max ? _reflns.limit_l_min ? _reflns.number_all ? _reflns.number_obs 3126 _reflns.observed_criterion ? _reflns.observed_criterion_F_max ? _reflns.observed_criterion_F_min ? _reflns.observed_criterion_I_max ? _reflns.observed_criterion_I_min ? _reflns.observed_criterion_sigma_F ? _reflns.observed_criterion_sigma_I -3.000 _reflns.percent_possible_obs 96.200 _reflns.R_free_details ? _reflns.Rmerge_F_all ? _reflns.Rmerge_F_obs ? _reflns.Friedel_coverage ? _reflns.number_gt ? _reflns.threshold_expression ? _reflns.pdbx_redundancy 18.97 _reflns.pdbx_Rmerge_I_obs 0.124 _reflns.pdbx_Rmerge_I_all ? _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_av_sigmaI ? _reflns.pdbx_netI_over_sigmaI 10.010 _reflns.pdbx_res_netI_over_av_sigmaI_2 ? _reflns.pdbx_res_netI_over_sigmaI_2 ? _reflns.pdbx_chi_squared 1.019 _reflns.pdbx_scaling_rejects ? _reflns.pdbx_d_res_high_opt ? _reflns.pdbx_d_res_low_opt ? _reflns.pdbx_d_res_opt_method ? _reflns.phase_calculation_details ? _reflns.pdbx_Rrim_I_all 0.130 _reflns.pdbx_Rpim_I_all ? _reflns.pdbx_d_opt ? _reflns.pdbx_number_measured_all 59309 _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 _reflns.pdbx_CC_half 0.998 _reflns.pdbx_R_split ? # loop_ _reflns_shell.d_res_high _reflns_shell.d_res_low _reflns_shell.meanI_over_sigI_all _reflns_shell.meanI_over_sigI_obs _reflns_shell.number_measured_all _reflns_shell.number_measured_obs _reflns_shell.number_possible _reflns_shell.number_unique_all _reflns_shell.number_unique_obs _reflns_shell.percent_possible_all _reflns_shell.percent_possible_obs _reflns_shell.Rmerge_F_all _reflns_shell.Rmerge_F_obs _reflns_shell.Rmerge_I_all _reflns_shell.Rmerge_I_obs _reflns_shell.meanI_over_sigI_gt _reflns_shell.meanI_over_uI_all _reflns_shell.meanI_over_uI_gt _reflns_shell.number_measured_gt _reflns_shell.number_unique_gt _reflns_shell.percent_possible_gt _reflns_shell.Rmerge_F_gt _reflns_shell.Rmerge_I_gt _reflns_shell.pdbx_redundancy _reflns_shell.pdbx_Rsym_value _reflns_shell.pdbx_chi_squared _reflns_shell.pdbx_netI_over_sigmaI_all _reflns_shell.pdbx_netI_over_sigmaI_obs _reflns_shell.pdbx_Rrim_I_all _reflns_shell.pdbx_Rpim_I_all _reflns_shell.pdbx_rejects _reflns_shell.pdbx_ordinal _reflns_shell.pdbx_diffrn_id _reflns_shell.pdbx_CC_half _reflns_shell.pdbx_R_split 1.450 1.490 ? 3.780 ? 4351 469 ? 411 87.600 ? ? ? ? 0.458 ? ? ? ? ? ? ? ? 19.3 ? ? ? ? 0.482 ? 0 1 1 0.990 ? 1.490 1.530 ? 3.700 ? 4001 390 ? 373 95.600 ? ? ? ? 0.541 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.568 ? 0 2 1 0.971 ? 1.530 1.570 ? 4.080 ? 4046 415 ? 406 97.800 ? ? ? ? 0.459 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.484 ? 0 3 1 0.979 ? 1.570 1.620 ? 4.460 ? 3793 381 ? 373 97.900 ? ? ? ? 0.448 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.472 ? 0 4 1 0.968 ? 1.620 1.670 ? 5.310 ? 4193 395 ? 388 98.200 ? ? ? ? 0.353 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.370 ? 0 5 1 0.986 ? 1.670 1.730 ? 6.110 ? 4210 411 ? 394 95.900 ? ? ? ? 0.321 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.337 ? 0 6 1 0.987 ? 1.730 1.800 ? 6.260 ? 3286 333 ? 311 93.400 ? ? ? ? 0.324 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.341 ? 0 7 1 0.984 ? 1.800 1.870 ? 8.090 ? 3706 337 ? 334 99.100 ? ? ? ? 0.250 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.262 ? 0 8 1 0.990 ? 1.870 1.960 ? 8.610 ? 3559 344 ? 342 99.400 ? ? ? ? 0.203 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.213 ? 0 9 1 0.995 ? 1.960 2.050 ? 10.080 ? 3274 331 ? 325 98.200 ? ? ? ? 0.197 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.208 ? 0 10 1 0.990 ? 2.050 2.160 ? 10.760 ? 2592 309 ? 289 93.500 ? ? ? ? 0.167 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.177 ? 0 11 1 0.985 ? 2.160 2.290 ? 13.770 ? 2607 263 ? 252 95.800 ? ? ? ? 0.145 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.152 ? 0 12 1 0.993 ? 2.290 2.450 ? 15.770 ? 2974 272 ? 272 100.000 ? ? ? ? 0.130 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.136 ? 0 13 1 0.995 ? 2.450 2.650 ? 17.140 ? 2689 268 ? 266 99.300 ? ? ? ? 0.113 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.118 ? 0 14 1 0.995 ? 2.650 2.900 ? 18.650 ? 2294 220 ? 214 97.300 ? ? ? ? 0.104 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.109 ? 0 15 1 0.996 ? 2.900 3.240 ? 20.720 ? 2235 203 ? 203 100.000 ? ? ? ? 0.094 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.099 ? 0 16 1 0.995 ? 3.240 3.740 ? 21.220 ? 1857 188 ? 183 97.300 ? ? ? ? 0.084 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.088 ? 0 17 1 0.996 ? 3.740 4.590 ? 24.210 ? 1491 156 ? 134 85.900 ? ? ? ? 0.072 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.075 ? 0 18 1 0.997 ? 4.590 6.480 ? 23.400 ? 1388 123 ? 120 97.600 ? ? ? ? 0.070 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.073 ? 0 19 1 0.998 ? 6.480 ? ? 22.940 ? 763 67 ? 64 95.500 ? ? ? ? 0.062 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.065 ? 0 20 1 1.000 ? # _refine.aniso_B[1][1] -2.1800 _refine.aniso_B[1][2] -0.0000 _refine.aniso_B[1][3] 0.1200 _refine.aniso_B[2][2] -1.0700 _refine.aniso_B[2][3] 0.0000 _refine.aniso_B[3][3] 2.4100 _refine.B_iso_max 53.030 _refine.B_iso_mean 16.9580 _refine.B_iso_min 10.850 _refine.correlation_coeff_Fo_to_Fc 0.9830 _refine.correlation_coeff_Fo_to_Fc_free 0.9670 _refine.details 'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY' _refine.diff_density_max ? _refine.diff_density_max_esd ? _refine.diff_density_min ? _refine.diff_density_min_esd ? _refine.diff_density_rms ? _refine.diff_density_rms_esd ? _refine.entry_id 5I55 _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.ls_abs_structure_details ? _refine.ls_abs_structure_Flack ? _refine.ls_abs_structure_Flack_esd ? _refine.ls_abs_structure_Rogers ? _refine.ls_abs_structure_Rogers_esd ? _refine.ls_d_res_high 1.4500 _refine.ls_d_res_low 16.5500 _refine.ls_extinction_coef ? _refine.ls_extinction_coef_esd ? _refine.ls_extinction_expression ? _refine.ls_extinction_method ? _refine.ls_goodness_of_fit_all ? _refine.ls_goodness_of_fit_all_esd ? _refine.ls_goodness_of_fit_obs ? _refine.ls_goodness_of_fit_obs_esd ? _refine.ls_hydrogen_treatment ? _refine.ls_matrix_type ? _refine.ls_number_constraints ? _refine.ls_number_parameters ? _refine.ls_number_reflns_all ? _refine.ls_number_reflns_obs 2812 _refine.ls_number_reflns_R_free 313 _refine.ls_number_reflns_R_work ? _refine.ls_number_restraints ? _refine.ls_percent_reflns_obs 96.6900 _refine.ls_percent_reflns_R_free 10.0000 _refine.ls_R_factor_all ? _refine.ls_R_factor_obs 0.1466 _refine.ls_R_factor_R_free 0.1837 _refine.ls_R_factor_R_free_error ? _refine.ls_R_factor_R_free_error_details ? _refine.ls_R_factor_R_work 0.1427 _refine.ls_R_Fsqd_factor_obs ? _refine.ls_R_I_factor_obs ? _refine.ls_redundancy_reflns_all ? _refine.ls_redundancy_reflns_obs ? _refine.ls_restrained_S_all ? _refine.ls_restrained_S_obs ? _refine.ls_shift_over_esd_max ? _refine.ls_shift_over_esd_mean ? _refine.ls_structure_factor_coef ? _refine.ls_weighting_details ? _refine.ls_weighting_scheme ? _refine.ls_wR_factor_all ? _refine.ls_wR_factor_obs ? _refine.ls_wR_factor_R_free 0.1785 _refine.ls_wR_factor_R_work 0.1412 _refine.occupancy_max ? _refine.occupancy_min ? _refine.solvent_model_details MASK _refine.solvent_model_param_bsol ? _refine.solvent_model_param_ksol ? _refine.ls_R_factor_gt ? _refine.ls_goodness_of_fit_gt ? _refine.ls_goodness_of_fit_ref ? _refine.ls_shift_over_su_max ? _refine.ls_shift_over_su_max_lt ? _refine.ls_shift_over_su_mean ? _refine.ls_shift_over_su_mean_lt ? _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F 0.000 _refine.pdbx_ls_sigma_Fsqd ? _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.pdbx_isotropic_thermal_model ? _refine.pdbx_ls_cross_valid_method THROUGHOUT _refine.pdbx_method_to_determine_struct 'AB INITIO PHASING' _refine.pdbx_starting_model ? _refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD' _refine.pdbx_R_Free_selection_details RANDOM _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_overall_ESU_R 0.0730 _refine.pdbx_overall_ESU_R_Free 0.0780 _refine.pdbx_solvent_vdw_probe_radii 1.2000 _refine.pdbx_solvent_ion_probe_radii 0.8000 _refine.pdbx_solvent_shrinkage_radii 0.8000 _refine.pdbx_real_space_R ? _refine.pdbx_density_correlation ? _refine.pdbx_pd_number_of_powder_patterns ? _refine.pdbx_pd_number_of_points ? _refine.pdbx_pd_meas_number_of_points ? _refine.pdbx_pd_proc_ls_prof_R_factor ? _refine.pdbx_pd_proc_ls_prof_wR_factor ? _refine.pdbx_pd_Marquardt_correlation_coeff ? _refine.pdbx_pd_Fsqrd_R_factor ? _refine.pdbx_pd_ls_matrix_band_width ? _refine.pdbx_overall_phase_error ? _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_free_Blow_DPI ? _refine.pdbx_overall_SU_R_Blow_DPI ? _refine.pdbx_TLS_residual_ADP_flag ? _refine.pdbx_diffrn_id 1 _refine.overall_SU_B 1.7440 _refine.overall_SU_ML 0.0590 _refine.overall_SU_R_Cruickshank_DPI 0.0727 _refine.overall_SU_R_free 0.0777 _refine.overall_FOM_free_R_set ? _refine.overall_FOM_work_R_set 0.8277 _refine.pdbx_average_fsc_overall ? _refine.pdbx_average_fsc_work ? _refine.pdbx_average_fsc_free ? # _refine_hist.cycle_id final _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.d_res_high 1.4500 _refine_hist.d_res_low 16.5500 _refine_hist.pdbx_number_atoms_ligand 12 _refine_hist.number_atoms_solvent 12 _refine_hist.number_atoms_total 209 _refine_hist.pdbx_number_residues_total 22 _refine_hist.pdbx_B_iso_mean_ligand 19.19 _refine_hist.pdbx_B_iso_mean_solvent 25.92 _refine_hist.pdbx_number_atoms_protein 185 _refine_hist.pdbx_number_atoms_nucleic_acid 0 # loop_ _refine_ls_restr.pdbx_refine_id _refine_ls_restr.criterion _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.number _refine_ls_restr.rejects _refine_ls_restr.type _refine_ls_restr.weight _refine_ls_restr.pdbx_restraint_function 'X-RAY DIFFRACTION' ? 0.017 0.020 209 ? r_bond_refined_d ? ? 'X-RAY DIFFRACTION' ? 0.002 0.020 223 ? r_bond_other_d ? ? 'X-RAY DIFFRACTION' ? 1.996 2.050 276 ? r_angle_refined_deg ? ? 'X-RAY DIFFRACTION' ? 0.974 3.000 510 ? r_angle_other_deg ? ? 'X-RAY DIFFRACTION' ? 5.467 5.000 23 ? r_dihedral_angle_1_deg ? ? 'X-RAY DIFFRACTION' ? 32.304 24.444 9 ? r_dihedral_angle_2_deg ? ? 'X-RAY DIFFRACTION' ? 12.364 15.000 39 ? r_dihedral_angle_3_deg ? ? 'X-RAY DIFFRACTION' ? 0.148 0.200 28 ? r_chiral_restr ? ? 'X-RAY DIFFRACTION' ? 0.008 0.020 224 ? r_gen_planes_refined ? ? 'X-RAY DIFFRACTION' ? 0.001 0.020 52 ? r_gen_planes_other ? ? # _refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_ls_shell.d_res_high 1.4500 _refine_ls_shell.d_res_low 1.4870 _refine_ls_shell.number_reflns_all 224 _refine_ls_shell.number_reflns_obs ? _refine_ls_shell.number_reflns_R_free 23 _refine_ls_shell.number_reflns_R_work 201 _refine_ls_shell.percent_reflns_obs 90.3200 _refine_ls_shell.percent_reflns_R_free ? _refine_ls_shell.R_factor_all ? _refine_ls_shell.R_factor_obs ? _refine_ls_shell.R_factor_R_free 0.2270 _refine_ls_shell.R_factor_R_free_error ? _refine_ls_shell.R_factor_R_work 0.2250 _refine_ls_shell.redundancy_reflns_all ? _refine_ls_shell.redundancy_reflns_obs ? _refine_ls_shell.wR_factor_all ? _refine_ls_shell.wR_factor_obs ? _refine_ls_shell.wR_factor_R_free ? _refine_ls_shell.wR_factor_R_work ? _refine_ls_shell.pdbx_total_number_of_bins_used 20 _refine_ls_shell.pdbx_phase_error ? _refine_ls_shell.pdbx_fsc_work ? _refine_ls_shell.pdbx_fsc_free ? # _struct.entry_id 5I55 _struct.title 'Crystal Structure of the Virulent PSM-alpha3 Peptide Forming a Cross-alpha amyloid-like Fibril' _struct.pdbx_descriptor 'Psm alpha-3' _struct.pdbx_model_details 'Phenol Soluble Modulin' _struct.pdbx_formula_weight ? _struct.pdbx_formula_weight_method ? _struct.pdbx_model_type_details ? _struct.pdbx_CASP_flag ? # _struct_keywords.entry_id 5I55 _struct_keywords.text 'THE CROSS-ALPHA AMYLOID-LIKE FOLD IS COMPOSED OF MATING ALPHA-HELICAL SHEETS, PROTEIN FIBRIL' _struct_keywords.pdbx_keywords 'PROTEIN FIBRIL' # loop_ _struct_asym.id _struct_asym.pdbx_blank_PDB_chainid_flag _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N N 1 ? B N N 2 ? C N N 3 ? D N N 4 ? # _struct_conf.conf_type_id HELX_P _struct_conf.id HELX_P1 _struct_conf.pdbx_PDB_helix_id AA1 _struct_conf.beg_label_comp_id GLU _struct_conf.beg_label_asym_id A _struct_conf.beg_label_seq_id 2 _struct_conf.pdbx_beg_PDB_ins_code ? _struct_conf.end_label_comp_id GLY _struct_conf.end_label_asym_id A _struct_conf.end_label_seq_id 20 _struct_conf.pdbx_end_PDB_ins_code ? _struct_conf.beg_auth_comp_id GLU _struct_conf.beg_auth_asym_id A _struct_conf.beg_auth_seq_id 2 _struct_conf.end_auth_comp_id GLY _struct_conf.end_auth_asym_id A _struct_conf.end_auth_seq_id 20 _struct_conf.pdbx_PDB_helix_class 1 _struct_conf.details ? _struct_conf.pdbx_PDB_helix_length 19 # _struct_conf_type.id HELX_P _struct_conf_type.criteria ? _struct_conf_type.reference ? # _struct_conn.id covale1 _struct_conn.conn_type_id covale _struct_conn.pdbx_leaving_atom_flag both _struct_conn.pdbx_PDB_id ? _struct_conn.ptnr1_label_asym_id A _struct_conn.ptnr1_label_comp_id MSE _struct_conn.ptnr1_label_seq_id 1 _struct_conn.ptnr1_label_atom_id C _struct_conn.pdbx_ptnr1_label_alt_id ? _struct_conn.pdbx_ptnr1_PDB_ins_code ? _struct_conn.pdbx_ptnr1_standard_comp_id ? _struct_conn.ptnr1_symmetry 1_555 _struct_conn.ptnr2_label_asym_id A _struct_conn.ptnr2_label_comp_id GLU _struct_conn.ptnr2_label_seq_id 2 _struct_conn.ptnr2_label_atom_id N _struct_conn.pdbx_ptnr2_label_alt_id ? _struct_conn.pdbx_ptnr2_PDB_ins_code ? _struct_conn.ptnr1_auth_asym_id A _struct_conn.ptnr1_auth_comp_id MSE _struct_conn.ptnr1_auth_seq_id 1 _struct_conn.ptnr2_auth_asym_id A _struct_conn.ptnr2_auth_comp_id GLU _struct_conn.ptnr2_auth_seq_id 2 _struct_conn.ptnr2_symmetry 1_555 _struct_conn.pdbx_ptnr3_label_atom_id ? _struct_conn.pdbx_ptnr3_label_seq_id ? _struct_conn.pdbx_ptnr3_label_comp_id ? _struct_conn.pdbx_ptnr3_label_asym_id ? _struct_conn.pdbx_ptnr3_label_alt_id ? _struct_conn.pdbx_ptnr3_PDB_ins_code ? _struct_conn.details ? _struct_conn.pdbx_dist_value 1.320 _struct_conn.pdbx_value_order ? # _struct_conn_type.id covale _struct_conn_type.criteria ? _struct_conn_type.reference ? # loop_ _struct_site.id _struct_site.pdbx_evidence_code _struct_site.pdbx_auth_asym_id _struct_site.pdbx_auth_comp_id _struct_site.pdbx_auth_seq_id _struct_site.pdbx_auth_ins_code _struct_site.pdbx_num_residues _struct_site.details AC1 Software A MPD 101 ? 2 'binding site for residue MPD A 101' AC2 Software A ACT 102 ? 7 'binding site for residue ACT A 102' # loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.pdbx_num_res _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.label_seq_id _struct_site_gen.pdbx_auth_ins_code _struct_site_gen.auth_comp_id _struct_site_gen.auth_asym_id _struct_site_gen.auth_seq_id _struct_site_gen.label_atom_id _struct_site_gen.label_alt_id _struct_site_gen.symmetry _struct_site_gen.details 1 AC1 2 VAL A 4 ? VAL A 4 . ? 1_645 ? 2 AC1 2 PHE A 18 ? PHE A 18 . ? 1_555 ? 3 AC2 7 GLU A 2 ? GLU A 2 . ? 1_645 ? 4 AC2 7 PHE A 3 ? PHE A 3 . ? 1_655 ? 5 AC2 7 LYS A 6 ? LYS A 6 . ? 1_655 ? 6 AC2 7 LYS A 17 ? LYS A 17 . ? 1_555 ? 7 AC2 7 PHE A 18 ? PHE A 18 . ? 1_555 ? 8 AC2 7 HOH D . ? HOH A 202 . ? 1_555 ? 9 AC2 7 HOH D . ? HOH A 205 . ? 1_555 ? # _atom_sites.entry_id 5I55 _atom_sites.fract_transf_matrix[1][1] 0.033944 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.013702 _atom_sites.fract_transf_matrix[2][1] -0.000000 _atom_sites.fract_transf_matrix[2][2] 0.095147 _atom_sites.fract_transf_matrix[2][3] 0.000000 _atom_sites.fract_transf_matrix[3][1] 0.000000 _atom_sites.fract_transf_matrix[3][2] -0.000000 _atom_sites.fract_transf_matrix[3][3] 0.036297 _atom_sites.fract_transf_vector[1] 0.000000 _atom_sites.fract_transf_vector[2] 0.000000 _atom_sites.fract_transf_vector[3] 0.000000 # loop_ _atom_type.symbol C N O SE # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num HETATM 1 N N . MSE A 1 1 ? 3.333 3.447 27.186 1.00 17.89 ? 1 MSE A N 1 HETATM 2 C CA . MSE A 1 1 ? 3.736 4.598 26.363 1.00 18.57 ? 1 MSE A CA 1 HETATM 3 C C . MSE A 1 1 ? 2.932 4.565 25.111 1.00 15.97 ? 1 MSE A C 1 HETATM 4 O O . MSE A 1 1 ? 2.725 3.521 24.522 1.00 15.37 ? 1 MSE A O 1 HETATM 5 C CB . MSE A 1 1 ? 5.149 4.493 25.867 1.00 22.49 ? 1 MSE A CB 1 HETATM 6 C CG . MSE A 1 1 ? 6.020 5.566 26.424 1.00 29.86 ? 1 MSE A CG 1 HETATM 7 SE SE . MSE A 1 1 ? 7.850 5.064 25.868 1.00 32.25 ? 1 MSE A SE 1 HETATM 8 C CE . MSE A 1 1 ? 8.081 3.884 27.398 1.00 35.65 ? 1 MSE A CE 1 ATOM 9 N N . GLU A 1 2 ? 2.464 5.718 24.671 1.00 14.40 ? 2 GLU A N 1 ATOM 10 C CA . GLU A 1 2 ? 1.798 5.810 23.368 1.00 13.26 ? 2 GLU A CA 1 ATOM 11 C C . GLU A 1 2 ? 2.699 5.494 22.176 1.00 13.21 ? 2 GLU A C 1 ATOM 12 O O . GLU A 1 2 ? 3.918 5.557 22.268 1.00 12.46 ? 2 GLU A O 1 ATOM 13 C CB . GLU A 1 2 ? 1.112 7.176 23.235 1.00 13.96 ? 2 GLU A CB 1 ATOM 14 C CG . GLU A 1 2 ? 2.018 8.394 23.107 1.00 14.47 ? 2 GLU A CG 1 ATOM 15 C CD . GLU A 1 2 ? 2.482 9.028 24.436 1.00 16.27 ? 2 GLU A CD 1 ATOM 16 O OE1 . GLU A 1 2 ? 2.640 8.336 25.469 1.00 17.22 ? 2 GLU A OE1 1 ATOM 17 O OE2 . GLU A 1 2 ? 2.789 10.270 24.428 1.00 17.41 ? 2 GLU A OE2 1 ATOM 18 N N . PHE A 1 3 ? 2.082 5.185 21.028 1.00 12.84 ? 3 PHE A N 1 ATOM 19 C CA . PHE A 1 3 ? 2.801 4.791 19.855 1.00 12.83 ? 3 PHE A CA 1 ATOM 20 C C . PHE A 1 3 ? 3.938 5.753 19.462 1.00 12.67 ? 3 PHE A C 1 ATOM 21 O O . PHE A 1 3 ? 5.049 5.349 19.179 1.00 12.95 ? 3 PHE A O 1 ATOM 22 C CB . PHE A 1 3 ? 1.835 4.657 18.648 1.00 13.67 ? 3 PHE A CB 1 ATOM 23 C CG . PHE A 1 3 ? 2.526 4.330 17.374 1.00 13.86 ? 3 PHE A CG 1 ATOM 24 C CD1 . PHE A 1 3 ? 2.924 3.040 17.124 1.00 13.69 ? 3 PHE A CD1 1 ATOM 25 C CD2 . PHE A 1 3 ? 2.818 5.307 16.405 1.00 14.41 ? 3 PHE A CD2 1 ATOM 26 C CE1 . PHE A 1 3 ? 3.625 2.712 15.978 1.00 14.74 ? 3 PHE A CE1 1 ATOM 27 C CE2 . PHE A 1 3 ? 3.525 4.983 15.250 1.00 15.60 ? 3 PHE A CE2 1 ATOM 28 C CZ . PHE A 1 3 ? 3.932 3.668 15.047 1.00 15.67 ? 3 PHE A CZ 1 ATOM 29 N N . VAL A 1 4 ? 3.609 7.022 19.391 1.00 12.01 ? 4 VAL A N 1 ATOM 30 C CA . VAL A 1 4 ? 4.591 8.006 18.921 1.00 12.19 ? 4 VAL A CA 1 ATOM 31 C C . VAL A 1 4 ? 5.772 8.060 19.907 1.00 11.62 ? 4 VAL A C 1 ATOM 32 O O . VAL A 1 4 ? 6.915 8.159 19.520 1.00 12.68 ? 4 VAL A O 1 ATOM 33 C CB . VAL A 1 4 ? 3.953 9.400 18.711 1.00 11.52 ? 4 VAL A CB 1 ATOM 34 C CG1 . VAL A 1 4 ? 5.045 10.442 18.457 1.00 11.95 ? 4 VAL A CG1 1 ATOM 35 C CG2 . VAL A 1 4 ? 3.019 9.326 17.513 1.00 12.20 ? 4 VAL A CG2 1 ATOM 36 N N . ALA A 1 5 ? 5.483 8.006 21.176 1.00 12.16 ? 5 ALA A N 1 ATOM 37 C CA . ALA A 1 5 ? 6.519 8.006 22.229 1.00 12.33 ? 5 ALA A CA 1 ATOM 38 C C . ALA A 1 5 ? 7.370 6.745 22.142 1.00 11.41 ? 5 ALA A C 1 ATOM 39 O O . ALA A 1 5 ? 8.602 6.812 22.191 1.00 13.20 ? 5 ALA A O 1 ATOM 40 C CB . ALA A 1 5 ? 5.867 8.149 23.567 1.00 12.84 ? 5 ALA A CB 1 ATOM 41 N N . LYS A 1 6 ? 6.734 5.602 21.981 1.00 11.49 ? 6 LYS A N 1 ATOM 42 C CA . LYS A 1 6 ? 7.539 4.376 21.698 1.00 11.34 ? 6 LYS A CA 1 ATOM 43 C C . LYS A 1 6 ? 8.500 4.495 20.515 1.00 11.09 ? 6 LYS A C 1 ATOM 44 O O . LYS A 1 6 ? 9.645 3.993 20.534 1.00 11.85 ? 6 LYS A O 1 ATOM 45 C CB . LYS A 1 6 ? 6.637 3.155 21.488 1.00 12.47 ? 6 LYS A CB 1 ATOM 46 C CG . LYS A 1 6 ? 5.930 2.674 22.735 1.00 12.51 ? 6 LYS A CG 1 ATOM 47 C CD . LYS A 1 6 ? 5.319 1.266 22.565 1.00 14.88 ? 6 LYS A CD 1 ATOM 48 C CE . LYS A 1 6 ? 4.078 1.274 21.668 1.00 13.99 ? 6 LYS A CE 1 ATOM 49 N NZ . LYS A 1 6 ? 2.840 1.662 22.395 1.00 13.59 ? 6 LYS A NZ 1 ATOM 50 N N . LEU A 1 7 ? 7.975 5.035 19.404 1.00 11.11 ? 7 LEU A N 1 ATOM 51 C CA . LEU A 1 7 ? 8.742 5.141 18.195 1.00 12.14 ? 7 LEU A CA 1 ATOM 52 C C . LEU A 1 7 ? 9.990 6.021 18.401 1.00 10.85 ? 7 LEU A C 1 ATOM 53 O O . LEU A 1 7 ? 11.103 5.677 17.988 1.00 12.05 ? 7 LEU A O 1 ATOM 54 C CB . LEU A 1 7 ? 7.854 5.748 17.118 1.00 13.04 ? 7 LEU A CB 1 ATOM 55 C CG . LEU A 1 7 ? 8.480 5.870 15.716 1.00 14.10 ? 7 LEU A CG 1 ATOM 56 C CD1 . LEU A 1 7 ? 8.784 4.539 15.057 1.00 14.37 ? 7 LEU A CD1 1 ATOM 57 C CD2 . LEU A 1 7 ? 7.625 6.736 14.810 1.00 15.25 ? 7 LEU A CD2 1 ATOM 58 N N . PHE A 1 8 ? 9.782 7.143 19.064 1.00 12.36 ? 8 PHE A N 1 ATOM 59 C CA . PHE A 1 8 ? 10.901 8.086 19.329 1.00 12.51 ? 8 PHE A CA 1 ATOM 60 C C . PHE A 1 8 ? 11.920 7.433 20.294 1.00 12.15 ? 8 PHE A C 1 ATOM 61 O O . PHE A 1 8 ? 13.123 7.537 20.053 1.00 12.00 ? 8 PHE A O 1 ATOM 62 C CB . PHE A 1 8 ? 10.398 9.401 19.897 1.00 12.76 ? 8 PHE A CB 1 ATOM 63 C CG . PHE A 1 8 ? 9.634 10.231 18.932 1.00 12.07 ? 8 PHE A CG 1 ATOM 64 C CD1 . PHE A 1 8 ? 9.832 10.145 17.571 1.00 13.46 ? 8 PHE A CD1 1 ATOM 65 C CD2 . PHE A 1 8 ? 8.720 11.161 19.379 1.00 13.41 ? 8 PHE A CD2 1 ATOM 66 C CE1 . PHE A 1 8 ? 9.125 10.943 16.655 1.00 13.18 ? 8 PHE A CE1 1 ATOM 67 C CE2 . PHE A 1 8 ? 8.003 11.970 18.464 1.00 12.66 ? 8 PHE A CE2 1 ATOM 68 C CZ . PHE A 1 8 ? 8.193 11.860 17.108 1.00 12.86 ? 8 PHE A CZ 1 ATOM 69 N N . LYS A 1 9 ? 11.432 6.749 21.313 1.00 12.68 ? 9 LYS A N 1 ATOM 70 C CA . LYS A 1 9 ? 12.311 6.048 22.266 1.00 14.08 ? 9 LYS A CA 1 ATOM 71 C C . LYS A 1 9 ? 13.110 4.982 21.534 1.00 12.93 ? 9 LYS A C 1 ATOM 72 O O . LYS A 1 9 ? 14.299 4.845 21.747 1.00 13.12 ? 9 LYS A O 1 ATOM 73 C CB . LYS A 1 9 ? 11.543 5.514 23.478 1.00 16.37 ? 9 LYS A CB 1 ATOM 74 C CG . LYS A 1 9 ? 12.375 4.669 24.435 1.00 20.16 ? 9 LYS A CG 1 ATOM 75 C CD . LYS A 1 9 ? 11.480 3.833 25.358 1.00 24.55 ? 9 LYS A CD 1 ATOM 76 C CE . LYS A 1 9 ? 12.219 2.630 25.973 1.00 29.75 ? 9 LYS A CE 1 ATOM 77 N NZ . LYS A 1 9 ? 13.303 3.155 26.863 1.00 31.06 ? 9 LYS A NZ 1 ATOM 78 N N . PHE A 1 10 ? 12.466 4.279 20.603 1.00 12.73 ? 10 PHE A N 1 ATOM 79 C CA . PHE A 1 10 ? 13.111 3.226 19.850 1.00 11.95 ? 10 PHE A CA 1 ATOM 80 C C . PHE A 1 10 ? 14.257 3.800 19.033 1.00 13.12 ? 10 PHE A C 1 ATOM 81 O O . PHE A 1 10 ? 15.368 3.292 19.067 1.00 12.63 ? 10 PHE A O 1 ATOM 82 C CB . PHE A 1 10 ? 12.082 2.516 18.973 1.00 13.02 ? 10 PHE A CB 1 ATOM 83 C CG . PHE A 1 10 ? 12.662 1.518 18.028 1.00 12.47 ? 10 PHE A CG 1 ATOM 84 C CD1 . PHE A 1 10 ? 13.282 0.391 18.495 1.00 13.42 ? 10 PHE A CD1 1 ATOM 85 C CD2 . PHE A 1 10 ? 12.552 1.669 16.648 1.00 13.63 ? 10 PHE A CD2 1 ATOM 86 C CE1 . PHE A 1 10 ? 13.771 -0.582 17.626 1.00 12.61 ? 10 PHE A CE1 1 ATOM 87 C CE2 . PHE A 1 10 ? 13.044 0.737 15.779 1.00 13.98 ? 10 PHE A CE2 1 ATOM 88 C CZ . PHE A 1 10 ? 13.680 -0.389 16.257 1.00 13.73 ? 10 PHE A CZ 1 ATOM 89 N N . PHE A 1 11 ? 13.992 4.822 18.240 1.00 12.27 ? 11 PHE A N 1 ATOM 90 C CA . PHE A 1 11 ? 15.036 5.401 17.416 1.00 13.42 ? 11 PHE A CA 1 ATOM 91 C C . PHE A 1 11 ? 16.190 5.954 18.259 1.00 12.99 ? 11 PHE A C 1 ATOM 92 O O . PHE A 1 11 ? 17.362 5.785 17.877 1.00 12.97 ? 11 PHE A O 1 ATOM 93 C CB . PHE A 1 11 ? 14.492 6.479 16.451 1.00 13.38 ? 11 PHE A CB 1 ATOM 94 C CG . PHE A 1 11 ? 13.660 5.955 15.278 1.00 12.87 ? 11 PHE A CG 1 ATOM 95 C CD1 . PHE A 1 11 ? 14.007 4.813 14.567 1.00 13.15 ? 11 PHE A CD1 1 ATOM 96 C CD2 . PHE A 1 11 ? 12.519 6.643 14.896 1.00 13.78 ? 11 PHE A CD2 1 ATOM 97 C CE1 . PHE A 1 11 ? 13.254 4.371 13.483 1.00 13.21 ? 11 PHE A CE1 1 ATOM 98 C CE2 . PHE A 1 11 ? 11.753 6.189 13.815 1.00 13.62 ? 11 PHE A CE2 1 ATOM 99 C CZ . PHE A 1 11 ? 12.135 5.061 13.107 1.00 13.72 ? 11 PHE A CZ 1 ATOM 100 N N A LYS A 1 12 ? 15.871 6.606 19.365 0.50 13.27 ? 12 LYS A N 1 ATOM 101 N N B LYS A 1 12 ? 15.888 6.608 19.367 0.50 13.78 ? 12 LYS A N 1 ATOM 102 C CA A LYS A 1 12 ? 16.861 7.173 20.284 0.50 13.87 ? 12 LYS A CA 1 ATOM 103 C CA B LYS A 1 12 ? 16.921 7.140 20.256 0.50 14.70 ? 12 LYS A CA 1 ATOM 104 C C A LYS A 1 12 ? 17.724 6.053 20.883 0.50 13.55 ? 12 LYS A C 1 ATOM 105 C C B LYS A 1 12 ? 17.757 6.013 20.834 0.50 13.98 ? 12 LYS A C 1 ATOM 106 O O A LYS A 1 12 ? 18.950 6.159 20.939 0.50 13.90 ? 12 LYS A O 1 ATOM 107 O O B LYS A 1 12 ? 18.991 6.076 20.850 0.50 13.96 ? 12 LYS A O 1 ATOM 108 C CB A LYS A 1 12 ? 16.133 7.962 21.378 0.50 14.03 ? 12 LYS A CB 1 ATOM 109 C CB B LYS A 1 12 ? 16.295 7.912 21.403 0.50 15.59 ? 12 LYS A CB 1 ATOM 110 C CG A LYS A 1 12 ? 17.003 8.744 22.366 0.50 14.47 ? 12 LYS A CG 1 ATOM 111 C CG B LYS A 1 12 ? 15.704 9.251 21.014 0.50 17.11 ? 12 LYS A CG 1 ATOM 112 C CD A LYS A 1 12 ? 16.156 9.383 23.457 0.50 15.19 ? 12 LYS A CD 1 ATOM 113 C CD B LYS A 1 12 ? 15.002 9.906 22.212 0.50 17.36 ? 12 LYS A CD 1 ATOM 114 C CE A LYS A 1 12 ? 17.017 9.901 24.590 0.50 16.98 ? 12 LYS A CE 1 ATOM 115 C CE B LYS A 1 12 ? 14.091 11.055 21.771 0.50 17.40 ? 12 LYS A CE 1 ATOM 116 N NZ A LYS A 1 12 ? 16.198 10.597 25.628 0.50 18.09 ? 12 LYS A NZ 1 ATOM 117 N NZ B LYS A 1 12 ? 13.003 11.571 22.623 0.50 15.23 ? 12 LYS A NZ 1 ATOM 118 N N . ASP A 1 13 ? 17.083 4.952 21.267 1.00 14.13 ? 13 ASP A N 1 ATOM 119 C CA . ASP A 1 13 ? 17.783 3.799 21.829 1.00 14.95 ? 13 ASP A CA 1 ATOM 120 C C . ASP A 1 13 ? 18.726 3.156 20.822 1.00 15.14 ? 13 ASP A C 1 ATOM 121 O O . ASP A 1 13 ? 19.845 2.766 21.192 1.00 14.71 ? 13 ASP A O 1 ATOM 122 C CB . ASP A 1 13 ? 16.800 2.733 22.381 1.00 16.83 ? 13 ASP A CB 1 ATOM 123 C CG . ASP A 1 13 ? 16.093 3.157 23.683 1.00 19.52 ? 13 ASP A CG 1 ATOM 124 O OD1 . ASP A 1 13 ? 16.482 4.164 24.335 1.00 22.77 ? 13 ASP A OD1 1 ATOM 125 O OD2 . ASP A 1 13 ? 15.080 2.455 24.038 1.00 21.37 ? 13 ASP A OD2 1 ATOM 126 N N . LEU A 1 14 ? 18.273 2.949 19.568 1.00 14.21 ? 14 LEU A N 1 ATOM 127 C CA . LEU A 1 14 ? 19.111 2.345 18.572 1.00 14.59 ? 14 LEU A CA 1 ATOM 128 C C . LEU A 1 14 ? 20.307 3.207 18.288 1.00 13.87 ? 14 LEU A C 1 ATOM 129 O O . LEU A 1 14 ? 21.396 2.706 18.158 1.00 13.21 ? 14 LEU A O 1 ATOM 130 C CB . LEU A 1 14 ? 18.380 2.083 17.240 1.00 15.88 ? 14 LEU A CB 1 ATOM 131 C CG . LEU A 1 14 ? 17.230 1.095 17.162 1.00 16.43 ? 14 LEU A CG 1 ATOM 132 C CD1 . LEU A 1 14 ? 16.797 1.069 15.685 1.00 16.90 ? 14 LEU A CD1 1 ATOM 133 C CD2 . LEU A 1 14 ? 17.640 -0.274 17.605 1.00 16.10 ? 14 LEU A CD2 1 ATOM 134 N N . LEU A 1 15 ? 20.096 4.507 18.142 1.00 13.29 ? 15 LEU A N 1 ATOM 135 C CA . LEU A 1 15 ? 21.216 5.417 17.888 1.00 13.90 ? 15 LEU A CA 1 ATOM 136 C C . LEU A 1 15 ? 22.210 5.375 19.049 1.00 14.80 ? 15 LEU A C 1 ATOM 137 O O . LEU A 1 15 ? 23.418 5.372 18.824 1.00 15.11 ? 15 LEU A O 1 ATOM 138 C CB . LEU A 1 15 ? 20.716 6.853 17.654 1.00 13.74 ? 15 LEU A CB 1 ATOM 139 C CG . LEU A 1 15 ? 21.828 7.865 17.324 1.00 13.67 ? 15 LEU A CG 1 ATOM 140 C CD1 . LEU A 1 15 ? 22.566 7.435 16.074 1.00 13.22 ? 15 LEU A CD1 1 ATOM 141 C CD2 . LEU A 1 15 ? 21.291 9.256 17.139 1.00 14.61 ? 15 LEU A CD2 1 ATOM 142 N N . GLY A 1 16 ? 21.700 5.252 20.264 1.00 14.19 ? 16 GLY A N 1 ATOM 143 C CA . GLY A 1 16 ? 22.565 5.144 21.438 1.00 15.09 ? 16 GLY A CA 1 ATOM 144 C C . GLY A 1 16 ? 23.402 3.875 21.422 1.00 14.51 ? 16 GLY A C 1 ATOM 145 O O . GLY A 1 16 ? 24.556 3.872 21.827 1.00 15.62 ? 16 GLY A O 1 ATOM 146 N N . LYS A 1 17 ? 22.813 2.770 20.963 1.00 14.39 ? 17 LYS A N 1 ATOM 147 C CA . LYS A 1 17 ? 23.568 1.555 20.787 1.00 14.21 ? 17 LYS A CA 1 ATOM 148 C C . LYS A 1 17 ? 24.657 1.714 19.699 1.00 13.59 ? 17 LYS A C 1 ATOM 149 O O . LYS A 1 17 ? 25.818 1.317 19.902 1.00 14.08 ? 17 LYS A O 1 ATOM 150 C CB . LYS A 1 17 ? 22.652 0.371 20.466 1.00 15.28 ? 17 LYS A CB 1 ATOM 151 C CG . LYS A 1 17 ? 21.947 -0.127 21.673 1.00 18.63 ? 17 LYS A CG 1 ATOM 152 C CD . LYS A 1 17 ? 21.434 -1.553 21.425 1.00 20.02 ? 17 LYS A CD 1 ATOM 153 C CE . LYS A 1 17 ? 20.806 -2.099 22.688 1.00 21.08 ? 17 LYS A CE 1 ATOM 154 N NZ . LYS A 1 17 ? 21.881 -2.452 23.651 1.00 22.12 ? 17 LYS A NZ 1 ATOM 155 N N . PHE A 1 18 ? 24.297 2.283 18.539 1.00 13.81 ? 18 PHE A N 1 ATOM 156 C CA . PHE A 1 18 ? 25.259 2.518 17.474 1.00 14.60 ? 18 PHE A CA 1 ATOM 157 C C . PHE A 1 18 ? 26.410 3.447 17.885 1.00 14.88 ? 18 PHE A C 1 ATOM 158 O O . PHE A 1 18 ? 27.531 3.258 17.434 1.00 13.87 ? 18 PHE A O 1 ATOM 159 C CB . PHE A 1 18 ? 24.617 3.054 16.181 1.00 14.45 ? 18 PHE A CB 1 ATOM 160 C CG . PHE A 1 18 ? 23.795 2.057 15.448 1.00 14.12 ? 18 PHE A CG 1 ATOM 161 C CD1 . PHE A 1 18 ? 24.401 0.925 14.921 1.00 14.53 ? 18 PHE A CD1 1 ATOM 162 C CD2 . PHE A 1 18 ? 22.447 2.310 15.184 1.00 13.79 ? 18 PHE A CD2 1 ATOM 163 C CE1 . PHE A 1 18 ? 23.674 -0.004 14.189 1.00 13.72 ? 18 PHE A CE1 1 ATOM 164 C CE2 . PHE A 1 18 ? 21.700 1.387 14.498 1.00 13.84 ? 18 PHE A CE2 1 ATOM 165 C CZ . PHE A 1 18 ? 22.314 0.232 13.997 1.00 14.82 ? 18 PHE A CZ 1 ATOM 166 N N . LEU A 1 19 ? 26.125 4.435 18.700 1.00 13.85 ? 19 LEU A N 1 ATOM 167 C CA . LEU A 1 19 ? 27.159 5.401 19.111 1.00 13.04 ? 19 LEU A CA 1 ATOM 168 C C . LEU A 1 19 ? 27.793 5.016 20.438 1.00 13.99 ? 19 LEU A C 1 ATOM 169 O O . LEU A 1 19 ? 28.724 5.674 20.855 1.00 14.16 ? 19 LEU A O 1 ATOM 170 C CB . LEU A 1 19 ? 26.573 6.802 19.225 1.00 13.23 ? 19 LEU A CB 1 ATOM 171 C CG . LEU A 1 19 ? 26.153 7.392 17.867 1.00 14.65 ? 19 LEU A CG 1 ATOM 172 C CD1 . LEU A 1 19 ? 25.572 8.765 18.116 1.00 15.76 ? 19 LEU A CD1 1 ATOM 173 C CD2 . LEU A 1 19 ? 27.297 7.430 16.876 1.00 16.38 ? 19 LEU A CD2 1 ATOM 174 N N . GLY A 1 20 ? 27.341 3.931 21.055 1.00 16.02 ? 20 GLY A N 1 ATOM 175 C CA . GLY A 1 20 ? 27.863 3.475 22.354 1.00 18.14 ? 20 GLY A CA 1 ATOM 176 C C . GLY A 1 20 ? 27.617 4.431 23.515 1.00 21.18 ? 20 GLY A C 1 ATOM 177 O O . GLY A 1 20 ? 28.440 4.474 24.452 1.00 22.68 ? 20 GLY A O 1 ATOM 178 N N . ASN A 1 21 ? 26.516 5.196 23.461 1.00 22.88 ? 21 ASN A N 1 ATOM 179 C CA . ASN A 1 21 ? 26.245 6.293 24.389 1.00 27.83 ? 21 ASN A CA 1 ATOM 180 C C . ASN A 1 21 ? 24.875 6.299 25.042 1.00 31.88 ? 21 ASN A C 1 ATOM 181 O O . ASN A 1 21 ? 24.423 7.376 25.508 1.00 39.15 ? 21 ASN A O 1 ATOM 182 C CB . ASN A 1 21 ? 26.595 7.711 23.790 1.00 29.11 ? 21 ASN A CB 1 ATOM 183 C CG . ASN A 1 21 ? 25.605 8.252 22.711 1.00 32.10 ? 21 ASN A CG 1 ATOM 184 O OD1 . ASN A 1 21 ? 24.464 7.754 22.523 1.00 27.92 ? 21 ASN A OD1 1 ATOM 185 N ND2 . ASN A 1 21 ? 26.059 9.364 21.995 1.00 29.78 ? 21 ASN A ND2 1 ATOM 186 N N . ASN A 1 22 ? 24.249 5.121 25.170 1.00 31.18 ? 22 ASN A N 1 ATOM 187 C CA . ASN A 1 22 ? 23.142 4.956 26.127 1.00 36.85 ? 22 ASN A CA 1 ATOM 188 C C . ASN A 1 22 ? 23.608 4.795 27.608 1.00 45.24 ? 22 ASN A C 1 ATOM 189 O O . ASN A 1 22 ? 22.790 4.894 28.532 1.00 50.56 ? 22 ASN A O 1 ATOM 190 C CB . ASN A 1 22 ? 22.298 3.752 25.759 1.00 32.69 ? 22 ASN A CB 1 ATOM 191 C CG . ASN A 1 22 ? 21.297 4.056 24.675 1.00 32.28 ? 22 ASN A CG 1 ATOM 192 O OD1 . ASN A 1 22 ? 20.910 5.232 24.434 1.00 28.41 ? 22 ASN A OD1 1 ATOM 193 N ND2 . ASN A 1 22 ? 20.869 2.987 23.994 1.00 29.54 ? 22 ASN A ND2 1 ATOM 194 O OXT . ASN A 1 22 ? 24.791 4.550 27.924 1.00 53.03 ? 22 ASN A OXT 1 HETATM 195 C C1 . MPD B 2 . ? 28.213 -0.550 13.287 1.00 17.23 ? 101 MPD A C1 1 HETATM 196 C C2 . MPD B 2 . ? 29.621 -0.060 13.545 1.00 19.12 ? 101 MPD A C2 1 HETATM 197 O O2 . MPD B 2 . ? 30.210 -0.735 14.728 1.00 24.25 ? 101 MPD A O2 1 HETATM 198 C CM . MPD B 2 . ? 30.433 -0.419 12.385 1.00 14.94 ? 101 MPD A CM 1 HETATM 199 C C3 . MPD B 2 . ? 29.851 1.452 13.734 1.00 20.26 ? 101 MPD A C3 1 HETATM 200 C C4 . MPD B 2 . ? 28.798 2.396 14.188 1.00 20.83 ? 101 MPD A C4 1 HETATM 201 O O4 . MPD B 2 . ? 27.858 1.870 15.089 1.00 20.74 ? 101 MPD A O4 1 HETATM 202 C C5 . MPD B 2 . ? 29.367 3.734 14.588 1.00 19.09 ? 101 MPD A C5 1 HETATM 203 C C . ACT C 3 . ? 30.048 0.827 20.068 1.00 18.05 ? 102 ACT A C 1 HETATM 204 O O . ACT C 3 . ? 30.631 1.892 20.383 1.00 19.15 ? 102 ACT A O 1 HETATM 205 O OXT . ACT C 3 . ? 30.185 -0.196 20.736 1.00 19.48 ? 102 ACT A OXT 1 HETATM 206 C CH3 . ACT C 3 . ? 29.214 0.721 18.844 1.00 17.13 ? 102 ACT A CH3 1 HETATM 207 O O . HOH D 4 . ? 12.470 9.436 23.953 1.00 28.81 ? 201 HOH A O 1 HETATM 208 O O . HOH D 4 . ? 30.264 -2.571 19.711 1.00 13.80 ? 202 HOH A O 1 HETATM 209 O O . HOH D 4 . ? 4.432 11.448 26.112 1.00 18.95 ? 203 HOH A O 1 HETATM 210 O O . HOH D 4 . ? 9.693 8.561 23.954 1.00 18.82 ? 204 HOH A O 1 HETATM 211 O O . HOH D 4 . ? 28.630 -0.177 22.967 1.00 32.30 ? 205 HOH A O 1 HETATM 212 O O . HOH D 4 . ? 0.605 3.516 27.362 1.00 31.04 ? 206 HOH A O 1 HETATM 213 O O . HOH D 4 . ? 18.321 6.207 24.648 1.00 38.45 ? 207 HOH A O 1 HETATM 214 O O . HOH D 4 . ? 10.409 12.642 22.539 1.00 18.16 ? 208 HOH A O 1 HETATM 215 O O . HOH D 4 . ? 29.621 1.802 24.969 1.00 38.29 ? 209 HOH A O 1 HETATM 216 O O . HOH D 4 . ? 21.790 0.084 25.259 1.00 29.54 ? 210 HOH A O 1 HETATM 217 O O . HOH D 4 . ? 8.526 10.939 23.325 1.00 19.11 ? 211 HOH A O 1 HETATM 218 O O . HOH D 4 . ? 0.135 6.086 29.131 1.00 23.80 ? 212 HOH A O 1 # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 MSE 1 1 1 MSE MSE A . n A 1 2 GLU 2 2 2 GLU GLU A . n A 1 3 PHE 3 3 3 PHE PHE A . n A 1 4 VAL 4 4 4 VAL VAL A . n A 1 5 ALA 5 5 5 ALA ALA A . n A 1 6 LYS 6 6 6 LYS LYS A . n A 1 7 LEU 7 7 7 LEU LEU A . n A 1 8 PHE 8 8 8 PHE PHE A . n A 1 9 LYS 9 9 9 LYS LYS A . n A 1 10 PHE 10 10 10 PHE PHE A . n A 1 11 PHE 11 11 11 PHE PHE A . n A 1 12 LYS 12 12 12 LYS LYS A . n A 1 13 ASP 13 13 13 ASP ASP A . n A 1 14 LEU 14 14 14 LEU LEU A . n A 1 15 LEU 15 15 15 LEU LEU A . n A 1 16 GLY 16 16 16 GLY GLY A . n A 1 17 LYS 17 17 17 LYS LYS A . n A 1 18 PHE 18 18 18 PHE PHE A . n A 1 19 LEU 19 19 19 LEU LEU A . n A 1 20 GLY 20 20 20 GLY GLY A . n A 1 21 ASN 21 21 21 ASN ASN A . n A 1 22 ASN 22 22 22 ASN ASN A . n # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.pdb_ins_code B 2 MPD 1 101 1 MPD MPD A . C 3 ACT 1 102 1 ACT ACT A . D 4 HOH 1 201 8 HOH HOH A . D 4 HOH 2 202 14 HOH HOH A . D 4 HOH 3 203 5 HOH HOH A . D 4 HOH 4 204 4 HOH HOH A . D 4 HOH 5 205 10 HOH HOH A . D 4 HOH 6 206 9 HOH HOH A . D 4 HOH 7 207 13 HOH HOH A . D 4 HOH 8 208 2 HOH HOH A . D 4 HOH 9 209 11 HOH HOH A . D 4 HOH 10 210 7 HOH HOH A . D 4 HOH 11 211 3 HOH HOH A . D 4 HOH 12 212 6 HOH HOH A . # _pdbx_struct_mod_residue.id 1 _pdbx_struct_mod_residue.label_asym_id A _pdbx_struct_mod_residue.label_comp_id MSE _pdbx_struct_mod_residue.label_seq_id 1 _pdbx_struct_mod_residue.auth_asym_id A _pdbx_struct_mod_residue.auth_comp_id MSE _pdbx_struct_mod_residue.auth_seq_id 1 _pdbx_struct_mod_residue.PDB_ins_code ? _pdbx_struct_mod_residue.parent_comp_id MET _pdbx_struct_mod_residue.details 'modified residue' # _pdbx_struct_assembly.id 1 _pdbx_struct_assembly.details author_defined_assembly _pdbx_struct_assembly.method_details ? _pdbx_struct_assembly.oligomeric_details eicosameric _pdbx_struct_assembly.oligomeric_count 20 # _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20 _pdbx_struct_assembly_gen.asym_id_list A,B,C,D # loop_ _pdbx_struct_oper_list.id _pdbx_struct_oper_list.type _pdbx_struct_oper_list.name _pdbx_struct_oper_list.symmetry_operation _pdbx_struct_oper_list.matrix[1][1] _pdbx_struct_oper_list.matrix[1][2] _pdbx_struct_oper_list.matrix[1][3] _pdbx_struct_oper_list.vector[1] _pdbx_struct_oper_list.matrix[2][1] _pdbx_struct_oper_list.matrix[2][2] _pdbx_struct_oper_list.matrix[2][3] _pdbx_struct_oper_list.vector[2] _pdbx_struct_oper_list.matrix[3][1] _pdbx_struct_oper_list.matrix[3][2] _pdbx_struct_oper_list.matrix[3][3] _pdbx_struct_oper_list.vector[3] 1 'identity operation' 1_555 x,y,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 2 'crystal symmetry operation' 1_565 x,y+1,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 10.5100000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 3 'crystal symmetry operation' 1_575 x,y+2,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 21.0200000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 4 'crystal symmetry operation' 1_585 x,y+3,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 31.5300000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 5 'crystal symmetry operation' 1_595 x,y+4,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 42.0400000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 6 'crystal symmetry operation' 1_655 x+1,y,z 1.0000000000 0.0000000000 0.0000000000 29.4600000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 7 'crystal symmetry operation' 1_665 x+1,y+1,z 1.0000000000 0.0000000000 0.0000000000 29.4600000000 0.0000000000 1.0000000000 0.0000000000 10.5100000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 8 'crystal symmetry operation' 1_675 x+1,y+2,z 1.0000000000 0.0000000000 0.0000000000 29.4600000000 0.0000000000 1.0000000000 0.0000000000 21.0200000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 9 'crystal symmetry operation' 1_685 x+1,y+3,z 1.0000000000 0.0000000000 0.0000000000 29.4600000000 0.0000000000 1.0000000000 0.0000000000 31.5300000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 10 'crystal symmetry operation' 1_695 x+1,y+4,z 1.0000000000 0.0000000000 0.0000000000 29.4600000000 0.0000000000 1.0000000000 0.0000000000 42.0400000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 11 'crystal symmetry operation' 2_656 -x+1,y+1/2,-z+1 -1.0000000000 0.0000000000 0.0000000000 18.3400543761 0.0000000000 1.0000000000 0.0000000000 5.2550000000 0.0000000000 0.0000000000 -1.0000000000 27.5505155908 12 'crystal symmetry operation' 2_666 -x+1,y+3/2,-z+1 -1.0000000000 0.0000000000 0.0000000000 18.3400543761 0.0000000000 1.0000000000 0.0000000000 15.7650000000 0.0000000000 0.0000000000 -1.0000000000 27.5505155908 13 'crystal symmetry operation' 2_676 -x+1,y+5/2,-z+1 -1.0000000000 0.0000000000 0.0000000000 18.3400543761 0.0000000000 1.0000000000 0.0000000000 26.2750000000 0.0000000000 0.0000000000 -1.0000000000 27.5505155908 14 'crystal symmetry operation' 2_686 -x+1,y+7/2,-z+1 -1.0000000000 0.0000000000 0.0000000000 18.3400543761 0.0000000000 1.0000000000 0.0000000000 36.7850000000 0.0000000000 0.0000000000 -1.0000000000 27.5505155908 15 'crystal symmetry operation' 2_696 -x+1,y+9/2,-z+1 -1.0000000000 0.0000000000 0.0000000000 18.3400543761 0.0000000000 1.0000000000 0.0000000000 47.2950000000 0.0000000000 0.0000000000 -1.0000000000 27.5505155908 16 'crystal symmetry operation' 2_756 -x+2,y+1/2,-z+1 -1.0000000000 0.0000000000 0.0000000000 47.8000543761 0.0000000000 1.0000000000 0.0000000000 5.2550000000 0.0000000000 0.0000000000 -1.0000000000 27.5505155908 17 'crystal symmetry operation' 2_766 -x+2,y+3/2,-z+1 -1.0000000000 0.0000000000 0.0000000000 47.8000543761 0.0000000000 1.0000000000 0.0000000000 15.7650000000 0.0000000000 0.0000000000 -1.0000000000 27.5505155908 18 'crystal symmetry operation' 2_776 -x+2,y+5/2,-z+1 -1.0000000000 0.0000000000 0.0000000000 47.8000543761 0.0000000000 1.0000000000 0.0000000000 26.2750000000 0.0000000000 0.0000000000 -1.0000000000 27.5505155908 19 'crystal symmetry operation' 2_786 -x+2,y+7/2,-z+1 -1.0000000000 0.0000000000 0.0000000000 47.8000543761 0.0000000000 1.0000000000 0.0000000000 36.7850000000 0.0000000000 0.0000000000 -1.0000000000 27.5505155908 20 'crystal symmetry operation' 2_796 -x+2,y+9/2,-z+1 -1.0000000000 0.0000000000 0.0000000000 47.8000543761 0.0000000000 1.0000000000 0.0000000000 47.2950000000 0.0000000000 0.0000000000 -1.0000000000 27.5505155908 # loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 2017-03-01 2 'Structure model' 1 1 2017-03-08 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description ? # _pdbx_audit_revision_group.ordinal 1 _pdbx_audit_revision_group.revision_ordinal 2 _pdbx_audit_revision_group.data_content_type 'Structure model' _pdbx_audit_revision_group.group 'Database references' # loop_ _software.citation_id _software.classification _software.compiler_name _software.compiler_version _software.contact_author _software.contact_author_email _software.date _software.description _software.dependencies _software.hardware _software.language _software.location _software.mods _software.name _software.os _software.os_version _software.type _software.version _software.pdbx_ordinal ? refinement ? ? ? ? ? ? ? ? ? ? ? REFMAC ? ? ? 5.7.0029 1 ? 'data scaling' ? ? ? ? ? ? ? ? ? ? ? XSCALE ? ? ? . 2 ? 'data extraction' ? ? ? ? ? ? ? ? ? ? ? PDB_EXTRACT ? ? ? 3.20 3 ? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS ? ? ? . 4 ? phasing ? ? ? ? ? ? ? ? ? ? ? Arcimboldo ? ? ? . 5 # loop_ _pdbx_audit_support.funding_organization _pdbx_audit_support.country _pdbx_audit_support.grant_number _pdbx_audit_support.ordinal 'U.S.-Israel Binational Science Foundation (BSF)' 'United States' 2013254 1 ;I-CORE Program of the Planning and Budgeting Committee and The Israel Science Foundation, Center of Excellence in Integrated Structural Cell Biology ; Israel 1775/12 2 ;the Support for training and career development of researchers (Marie Curie) CIG, Seventh framework program (FP7) of the European Commission, Single Beneficiary ; Israel 334260 3 # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id 2 '(4S)-2-METHYL-2,4-PENTANEDIOL' MPD 3 'ACETATE ION' ACT 4 water HOH #