data_DRB002 # _entry.id DRB002 # _audit.revision_id 1 _audit.creation_date 2001-10-03 _audit.update_record ; This preliminary mmCIF data file was originally created by the Nucleic Acid Database Project and is being released as part of the RCSB PDB data uniformity project. This data file is provided for test purposes. This file is not the author approved archival version of this entry which can be obtained in PDB format from ftp://ftp.rcsb.org or one of the PDB ftp mirror sites. ; # loop_ _audit_conform.dict_name _audit_conform.dict_version _audit_conform.dict_location cif_mm.dic 2.0.03 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/cif_mm.dic cif_pdbx.dic 0.8.07 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/pdbx_exchange.dic # _database.entry_id DRB002 _database.code_CSD ADPAPF10 # loop_ _database_2.database_id _database_2.database_code NDB DRB002 RCSB DRB002 # loop_ _database_PDB_rev.num _database_PDB_rev.date _database_PDB_rev.date_original _database_PDB_rev.status _database_PDB_rev.replaces _database_PDB_rev.mod_type 1 1988-08-18 1988-08-18 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Neidle, S.' 'Taylor, G.' 'Sanderson, M.' 'Shieh, H.-S.' 'Berman, H.M.' # loop_ _citation.id _citation.title _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.page_last _citation.year _citation.journal_id_ASTM _citation.country _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_publisher primary ;A 1:2 Crystalline Complex of ApA:proflavine: A Model for Binding to Single-Stranded Regions in RNA ; 'Nucleic Acids Res.' 5 4417 4422 1978 NARHAD UK 0305-1048 0389 ? 1 ;The Structure of a Hydrated 1:2 Complex of Adenylyl (3'-5')Adenosine-Proflavine Hemisulphate ; 'Acta Crystallogr.,Sect.B' 38 523 531 1982 ASBSDK DK 0108-7681 0622 ? # loop_ _citation_author.citation_id _citation_author.name primary 'Neidle, S.' primary 'Taylor, G.' primary 'Sanderson, M.' primary 'Shieh, H.-S.' primary 'Berman, H.M.' 1 'Shieh, H.-S.' 1 'Berman, H.M.' 1 'Neidle, S.' 1 'Taylor, G.' 1 'Sanderson, M.' # _cell.entry_id DRB002 _cell.length_a 32.157 _cell.length_b 21.450 _cell.length_c 10.175 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id DRB002 _symmetry.space_group_name_H-M 'P 21 21 2' _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.cell_setting ? _symmetry.Int_Tables_number ? # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.details 1 polymer syn ;RNA (5'-R(*AP*A)-3') ; 613.460 1 ? 2 non-polymer syn PROFLAVINE 210.258 2 ? 3 non-polymer syn 'SULFATE ION' 96.058 1 ? 4 water nat water 18.015 24 ? # _entity_poly.entity_id 1 _entity_poly.type polyribonucleotide _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 A 1 2 A # 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 A 'RNA linking' y 'ADENOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O7 P1' 347.224 PF non-polymer . PROFLAVINE ? 'C13 H12 N3 1+' 210.258 SO4 non-polymer . 'SULFATE ION' ? 'O4 S1 2-' 96.058 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DRB002 _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas 1.3200 _exptl_crystal.density_Matthews ? _exptl_crystal.density_percent_sol ? _exptl_crystal.description ? # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'VAPOR DIFFUSION' _exptl_crystal_grow.temp ? _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.pH ? _exptl_crystal_grow.pdbx_details ? _exptl_crystal_grow.pdbx_pH_range ? # _exptl_crystal_grow_comp.crystal_id 1 _exptl_crystal_grow_comp.id 1 _exptl_crystal_grow_comp.sol_id 1 _exptl_crystal_grow_comp.name WATER _exptl_crystal_grow_comp.volume 1 _exptl_crystal_grow_comp.conc 2 _exptl_crystal_grow_comp.details 3 # _diffrn.id 1 _diffrn.ambient_temp ? _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector DIFFRACTOMETER _diffrn_detector.type 'SYNTEX P1' _diffrn_detector.pdbx_collection_date ? _diffrn_detector.details ? # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator ? _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.5400 # _diffrn_source.diffrn_id 1 _diffrn_source.source ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # loop_ _reflns.entry_id _reflns.observed_criterion_sigma_I _reflns.observed_criterion_sigma_F _reflns.d_resolution_low _reflns.d_resolution_high _reflns.number_obs _reflns.number_all _reflns.percent_possible_obs _reflns.pdbx_Rmerge_I_obs _reflns.pdbx_Rsym_value _reflns.pdbx_netI_over_av_sigmaI _reflns.B_iso_Wilson_estimate _reflns.pdbx_redundancy _reflns.R_free_details DRB002 ? ? ? 0.900 5695 ? ? ? ? ? ? ? ? DRB002 2.330 ? ? ? 3507 ? ? ? ? ? ? ? ? # _computing.entry_id DRB002 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'BLOCKED FULL MATRIX L.SQUARES' # loop_ _refine.entry_id _refine.ls_number_reflns_obs _refine.ls_number_reflns_all _refine.pdbx_ls_sigma_I _refine.pdbx_ls_sigma_F _refine.pdbx_data_cutoff_high_absF _refine.pdbx_data_cutoff_low_absF _refine.pdbx_data_cutoff_high_rms_absF _refine.ls_d_res_low _refine.ls_d_res_high _refine.ls_percent_reflns_obs _refine.ls_R_factor_obs _refine.ls_R_factor_all _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free _refine.ls_R_factor_R_free_error _refine.ls_R_factor_R_free_error_details _refine.ls_percent_reflns_R_free _refine.ls_number_reflns_R_free _refine.ls_number_parameters _refine.ls_number_restraints _refine.occupancy_min _refine.occupancy_max _refine.B_iso_mean _refine.aniso_B[1][1] _refine.aniso_B[2][2] _refine.aniso_B[3][3] _refine.aniso_B[1][2] _refine.aniso_B[1][3] _refine.aniso_B[2][3] _refine.solvent_model_details _refine.solvent_model_param_ksol _refine.solvent_model_param_bsol _refine.pdbx_ls_cross_valid_method _refine.details _refine.pdbx_starting_model _refine.pdbx_method_to_determine_struct _refine.pdbx_isotropic_thermal_model _refine.pdbx_stereochemistry_target_values _refine.pdbx_stereochem_target_val_spec_case _refine.pdbx_R_Free_selection_details _refine.pdbx_overall_ESU_R_Free _refine.ls_redundancy_reflns_obs _refine.correlation_coeff_Fo_to_Fc _refine.correlation_coeff_Fo_to_Fc_free _refine.overall_SU_R_Cruickshank_DPI _refine.overall_SU_R_free _refine.overall_SU_ML _refine.overall_SU_B DRB002 3507 ? ? 2.330 ? ? ? ? 0.900 ? 0.1180000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRB002 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRB002 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRB002 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRB002 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 41 _refine_hist.pdbx_number_atoms_ligand 41 _refine_hist.number_atoms_solvent 24 _refine_hist.number_atoms_total 106 _refine_hist.d_res_high 0.900 _refine_hist.d_res_low . # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number o_bond_d ? ? ? ? o_bond_d_na ? ? ? ? o_bond_d_prot ? ? ? ? o_angle_d ? ? ? ? o_angle_d_na ? ? ? ? o_angle_d_prot ? ? ? ? o_angle_deg ? ? ? ? o_angle_deg_na ? ? ? ? o_angle_deg_prot ? ? ? ? o_dihedral_angle_d ? ? ? ? o_dihedral_angle_d_na ? ? ? ? o_dihedral_angle_d_prot ? ? ? ? o_improper_angle_d ? ? ? ? o_improper_angle_d_na ? ? ? ? o_improper_angle_d_prot ? ? ? ? o_mcbond_it ? ? ? ? o_mcangle_it ? ? ? ? o_scbond_it ? ? ? ? o_scangle_it ? ? ? ? # _struct.entry_id DRB002 _struct.title ;A 1:2 CRYSTALLINE COMPLEX OF APA:PROFLAVINE: A MODEL FOR BINDING TO SINGLE-STRANDED REGIONS IN RNA ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DRB002 _struct_keywords.pdbx_keywords RNA _struct_keywords.text 'U-RNA, SINGLE STRAND, OPEN, COMPLEXED WITH DRUG' # loop_ _struct_asym.id _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N 1 ? B N 2 ? C N 2 ? D N 3 ? E N 4 ? # _struct_biol.id 1 _struct_biol.pdbx_parent_biol_id ? _struct_biol.details ? # loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry _struct_biol_gen.details _struct_biol_gen.pdbx_full_symmetry_operation 1 A 1_555 ? x,y,z 1 B 1_555 ? x,y,z 1 C 1_555 ? x,y,z 1 D 1_555 ? x,y,z 1 E 1_555 ? x,y,z # loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.pdbx_PDB_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _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 _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.pdbx_ptnr2_label_alt_id _struct_conn.pdbx_ptnr2_PDB_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _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 hydrog1 hydrog ? A A 1 N7 ? ? ? 1_555 A A 2 N6 ? ? A A 1 A A 2 4_557 ? ? ? ? ? ? 'A-A MISPAIR' hydrog2 hydrog ? A A 1 N6 ? ? ? 1_555 A A 2 N7 ? ? A A 1 A A 2 4_557 ? ? ? ? ? ? 'A-A MISPAIR' # _struct_conn_type.id hydrog _struct_conn_type.criteria ;For hydrogen bonding between nucleic acid bases, donor to acceptor distance of 2.2 -3.5 Angstroms was used. ; _struct_conn_type.reference ? # _struct_site.id 1 _struct_site.details ? # _database_PDB_matrix.entry_id DRB002 _database_PDB_matrix.origx[1][1] 1.000000 _database_PDB_matrix.origx[1][2] 0.000000 _database_PDB_matrix.origx[1][3] 0.000000 _database_PDB_matrix.origx[2][1] 0.000000 _database_PDB_matrix.origx[2][2] 1.000000 _database_PDB_matrix.origx[2][3] 0.000000 _database_PDB_matrix.origx[3][1] 0.000000 _database_PDB_matrix.origx[3][2] 0.000000 _database_PDB_matrix.origx[3][3] 1.000000 _database_PDB_matrix.origx_vector[1] 0.00000 _database_PDB_matrix.origx_vector[2] 0.00000 _database_PDB_matrix.origx_vector[3] 0.00000 # _atom_sites.entry_id DRB002 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.031097 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.000000 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.046620 _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] 0.098280 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # loop_ _atom_sites_alt.id _atom_sites_alt.details . ? A ? B ? # loop_ _atom_sites_footnote.id _atom_sites_footnote.text 1 'THESE WATER MOLECULES MAKE UP THE PRIMARY WATER SHELL.' 2 'THESE WATER MOLECULES ARE PRIMARY SHELL AND DISORDERED.' 3 'THESE WATER MOLECULES ARE SECONDARY SHELL AND DISORDERED.' 4 'THESE WATER MOLECULES ARE DISORDERED.' 5 'THESE SULFATE ATOMS ARE DISORDERED.' # loop_ _atom_type.symbol O C N P S # 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.Cartn_x_esd _atom_site.Cartn_y_esd _atom_site.Cartn_z_esd _atom_site.occupancy_esd _atom_site.B_iso_or_equiv_esd _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 ATOM 1 O O5* . A A 1 1 ? 14.655 9.701 7.228 1.00 0.56 ? ? ? ? ? 1 A A O5* 1 ATOM 2 C C5* . A A 1 1 ? 13.686 9.269 6.338 1.00 9.67 ? ? ? ? ? 1 A A C5* 1 ATOM 3 C C4* . A A 1 1 ? 13.269 7.762 6.506 1.00 5.73 ? ? ? ? ? 1 A A C4* 1 ATOM 4 O O4* . A A 1 1 ? 14.416 6.918 6.301 1.00 5.24 ? ? ? ? ? 1 A A O4* 1 ATOM 5 C C3* . A A 1 1 ? 12.889 7.592 8.028 1.00 5.41 ? ? ? ? ? 1 A A C3* 1 ATOM 6 O O3* . A A 1 1 ? 11.753 6.677 8.054 1.00 5.49 ? ? ? ? ? 1 A A O3* 1 ATOM 7 C C2* . A A 1 1 ? 14.068 6.817 8.586 1.00 4.02 ? ? ? ? ? 1 A A C2* 1 ATOM 8 O O2* . A A 1 1 ? 13.825 6.037 9.706 1.00 6.97 ? ? ? ? ? 1 A A O2* 1 ATOM 9 C C1* . A A 1 1 ? 14.621 6.076 7.410 1.00 4.15 ? ? ? ? ? 1 A A C1* 1 ATOM 10 N N9 . A A 1 1 ? 16.054 5.808 7.486 1.00 4.05 ? ? ? ? ? 1 A A N9 1 ATOM 11 C C8 . A A 1 1 ? 16.662 4.621 7.426 1.00 4.46 ? ? ? ? ? 1 A A C8 1 ATOM 12 N N7 . A A 1 1 ? 17.913 4.587 7.454 1.00 4.75 ? ? ? ? ? 1 A A N7 1 ATOM 13 C C5 . A A 1 1 ? 18.248 5.963 7.539 1.00 5.49 ? ? ? ? ? 1 A A C5 1 ATOM 14 C C6 . A A 1 1 ? 19.453 6.609 7.582 1.00 5.23 ? ? ? ? ? 1 A A C6 1 ATOM 15 N N6 . A A 1 1 ? 20.649 5.961 7.555 1.00 6.28 ? ? ? ? ? 1 A A N6 1 ATOM 16 N N1 . A A 1 1 ? 19.390 8.011 7.650 1.00 6.54 ? ? ? ? ? 1 A A N1 1 ATOM 17 C C2 . A A 1 1 ? 18.216 8.601 7.643 1.00 6.15 ? ? ? ? ? 1 A A C2 1 ATOM 18 N N3 . A A 1 1 ? 17.022 8.064 7.559 1.00 5.57 ? ? ? ? ? 1 A A N3 1 ATOM 19 C C4 . A A 1 1 ? 17.075 6.711 7.514 1.00 4.38 ? ? ? ? ? 1 A A C4 1 ATOM 20 P P . A A 1 2 ? 10.289 7.293 8.173 1.00 5.49 ? ? ? ? ? 2 A A P 1 ATOM 21 O O1P . A A 1 2 ? 9.356 6.085 8.041 1.00 8.30 ? ? ? ? ? 2 A A O1P 1 ATOM 22 O O2P . A A 1 2 ? 10.153 8.454 7.283 1.00 6.54 ? ? ? ? ? 2 A A O2P 1 ATOM 23 O O5* . A A 1 2 ? 10.260 7.873 9.660 1.00 5.72 ? ? ? ? ? 2 A A O5* 1 ATOM 24 C C5* . A A 1 2 ? 10.267 7.009 10.770 1.00 7.25 ? ? ? ? ? 2 A A C5* 1 ATOM 25 C C4* . A A 1 2 ? 10.305 7.749 12.025 1.00 4.76 ? ? ? ? ? 2 A A C4* 1 ATOM 26 O O4* . A A 1 2 ? 9.195 8.696 12.029 1.00 5.32 ? ? ? ? ? 2 A A O4* 1 ATOM 27 C C3* . A A 1 2 ? 10.096 6.978 13.316 1.00 6.23 ? ? ? ? ? 2 A A C3* 1 ATOM 28 O O3* . A A 1 2 ? 11.353 6.413 13.746 1.00 8.59 ? ? ? ? ? 2 A A O3* 1 ATOM 29 C C2* . A A 1 2 ? 9.522 8.025 14.275 1.00 6.18 ? ? ? ? ? 2 A A C2* 1 ATOM 30 O O2* . A A 1 2 ? 10.496 8.758 14.887 1.00 8.07 ? ? ? ? ? 2 A A O2* 1 ATOM 31 C C1* . A A 1 2 ? 8.688 8.846 13.316 1.00 5.44 ? ? ? ? ? 2 A A C1* 1 ATOM 32 N N9 . A A 1 2 ? 7.270 8.612 13.332 1.00 5.48 ? ? ? ? ? 2 A A N9 1 ATOM 33 C C8 . A A 1 2 ? 6.609 7.376 13.168 1.00 6.60 ? ? ? ? ? 2 A A C8 1 ATOM 34 N N7 . A A 1 2 ? 5.370 7.451 13.096 1.00 5.79 ? ? ? ? ? 2 A A N7 1 ATOM 35 C C5 . A A 1 2 ? 5.094 8.786 13.221 1.00 5.81 ? ? ? ? ? 2 A A C5 1 ATOM 36 C C6 . A A 1 2 ? 3.873 9.533 13.216 1.00 5.24 ? ? ? ? ? 2 A A C6 1 ATOM 37 N N6 . A A 1 2 ? 2.697 8.942 13.103 1.00 7.23 ? ? ? ? ? 2 A A N6 1 ATOM 38 N N1 . A A 1 2 ? 3.977 10.860 13.220 1.00 7.62 ? ? ? ? ? 2 A A N1 1 ATOM 39 C C2 . A A 1 2 ? 5.218 11.388 13.373 1.00 7.66 ? ? ? ? ? 2 A A C2 1 ATOM 40 N N3 . A A 1 2 ? 6.412 10.846 13.476 1.00 6.21 ? ? ? ? ? 2 A A N3 1 ATOM 41 C C4 . A A 1 2 ? 6.278 9.511 13.369 1.00 5.63 ? ? ? ? ? 2 A A C4 1 HETATM 42 C C1 . PF B 2 . ? 3.987 9.634 6.391 1.00 7.18 ? ? ? ? ? 3 PF ? C1 1 HETATM 43 C C2 . PF B 2 . ? 5.245 10.156 6.478 1.00 6.02 ? ? ? ? ? 3 PF ? C2 1 HETATM 44 C C3 . PF B 2 . ? 6.323 9.384 6.517 1.00 5.40 ? ? ? ? ? 3 PF ? C3 1 HETATM 45 C C4 . PF B 2 . ? 6.265 7.996 6.452 1.00 5.76 ? ? ? ? ? 3 PF ? C4 1 HETATM 46 C C5 . PF B 2 . ? 3.695 3.953 6.068 1.00 6.71 ? ? ? ? ? 3 PF ? C5 1 HETATM 47 C C6 . PF B 2 . ? 2.458 3.360 5.964 1.00 6.02 ? ? ? ? ? 3 PF ? C6 1 HETATM 48 C C7 . PF B 2 . ? 1.258 4.021 5.977 1.00 6.35 ? ? ? ? ? 3 PF ? C7 1 HETATM 49 C C8 . PF B 2 . ? 1.282 5.386 6.012 1.00 7.62 ? ? ? ? ? 3 PF ? C8 1 HETATM 50 C C9 . PF B 2 . ? 2.603 7.528 6.184 1.00 6.26 ? ? ? ? ? 3 PF ? C9 1 HETATM 51 N N10 . PF B 2 . ? 4.903 6.087 6.189 1.00 5.58 ? ? ? ? ? 3 PF ? N10 1 HETATM 52 C C11 . PF B 2 . ? 5.017 7.406 6.328 1.00 4.97 ? ? ? ? ? 3 PF ? C11 1 HETATM 53 C C12 . PF B 2 . ? 2.548 6.153 6.122 1.00 6.50 ? ? ? ? ? 3 PF ? C12 1 HETATM 54 C C13 . PF B 2 . ? 3.838 8.163 6.290 1.00 5.08 ? ? ? ? ? 3 PF ? C13 1 HETATM 55 C C14 . PF B 2 . ? 3.746 5.370 6.128 1.00 5.11 ? ? ? ? ? 3 PF ? C14 1 HETATM 56 N N15 . PF B 2 . ? 7.612 9.984 6.632 1.00 6.68 ? ? ? ? ? 3 PF ? N15 1 HETATM 57 N N16 . PF B 2 . ? 2.450 2.032 5.884 1.00 9.39 ? ? ? ? ? 3 PF ? N16 1 HETATM 58 C C1 . PF C 2 . ? 4.292 10.566 9.856 1.00 7.96 ? ? ? ? ? 4 PF ? C1 1 HETATM 59 C C2 . PF C 2 . ? 5.528 10.960 9.902 1.00 6.84 ? ? ? ? ? 4 PF ? C2 1 HETATM 60 C C3 . PF C 2 . ? 6.621 10.136 9.967 1.00 6.35 ? ? ? ? ? 4 PF ? C3 1 HETATM 61 C C4 . PF C 2 . ? 6.415 8.764 9.894 1.00 6.69 ? ? ? ? ? 4 PF ? C4 1 HETATM 62 C C5 . PF C 2 . ? 3.513 4.942 9.522 1.00 5.21 ? ? ? ? ? 4 PF ? C5 1 HETATM 63 C C6 . PF C 2 . ? 2.269 4.413 9.400 1.00 7.75 ? ? ? ? ? 4 PF ? C6 1 HETATM 64 C C7 . PF C 2 . ? 1.059 5.236 9.406 1.00 6.91 ? ? ? ? ? 4 PF ? C7 1 HETATM 65 C C8 . PF C 2 . ? 1.166 6.564 9.550 1.00 8.14 ? ? ? ? ? 4 PF ? C8 1 HETATM 66 C C9 . PF C 2 . ? 2.717 8.641 9.695 1.00 7.57 ? ? ? ? ? 4 PF ? C9 1 HETATM 67 N N10 . PF C 2 . ? 4.891 6.913 9.725 1.00 5.11 ? ? ? ? ? 4 PF ? N10 1 HETATM 68 C C11 . PF C 2 . ? 5.138 8.176 9.804 1.00 4.95 ? ? ? ? ? 4 PF ? C11 1 HETATM 69 C C12 . PF C 2 . ? 2.526 7.222 9.628 1.00 7.08 ? ? ? ? ? 4 PF ? C12 1 HETATM 70 C C13 . PF C 2 . ? 3.990 9.166 9.818 1.00 5.45 ? ? ? ? ? 4 PF ? C13 1 HETATM 71 C C14 . PF C 2 . ? 3.641 6.378 9.630 1.00 5.26 ? ? ? ? ? 4 PF ? C14 1 HETATM 72 N N15 . PF C 2 . ? 7.925 10.600 10.071 1.00 8.01 ? ? ? ? ? 4 PF ? N15 1 HETATM 73 N N16 . PF C 2 . ? 2.055 3.062 9.314 1.00 9.37 ? ? ? ? ? 4 PF ? N16 1 HETATM 74 S S . SO4 D 3 . ? 8.022 3.172 12.513 1.00 5.02 ? ? ? ? ? 5 SO4 ? S 1 HETATM 75 O O1 A SO4 D 3 . ? 7.767 4.205 12.914 0.50 6.66 ? ? ? ? ? 5 SO4 ? O1 1 HETATM 76 O O1 B SO4 D 3 . ? 8.029 2.221 13.247 0.50 4.43 ? ? ? ? ? 5 SO4 ? O1 1 HETATM 77 O O2 A SO4 D 3 . ? 8.908 2.402 13.309 0.50 0.23 ? ? ? ? ? 5 SO4 ? O2 1 HETATM 78 O O2 B SO4 D 3 . ? 9.647 3.615 12.309 0.50 6.49 ? ? ? ? ? 5 SO4 ? O2 1 HETATM 79 O O3 A SO4 D 3 . ? 8.539 2.980 10.952 0.50 5.68 ? ? ? ? ? 5 SO4 ? O3 1 HETATM 80 O O3 B SO4 D 3 . ? 7.218 4.403 12.853 0.50 2.69 ? ? ? ? ? 5 SO4 ? O3 1 HETATM 81 O O4 A SO4 D 3 . ? 6.709 2.498 12.655 0.50 6.31 ? ? ? ? ? 5 SO4 ? O4 1 HETATM 82 O O4 B SO4 D 3 . ? 7.124 2.737 11.618 0.50 4.34 ? ? ? ? ? 5 SO4 ? O4 1 HETATM 83 O O . HOH E 4 . ? 0.000 0.000 6.261 0.50 4.47 ? ? ? ? ? 6 HOH ? O 1 HETATM 84 O O . HOH E 4 . ? 7.157 5.302 9.700 1.00 0.75 ? ? ? ? ? 7 HOH ? O 1 HETATM 85 O O . HOH E 4 . ? 13.917 6.691 12.479 1.00 8.03 ? ? ? ? ? 8 HOH ? O 1 HETATM 86 O O . HOH E 4 . ? 12.737 3.558 9.393 1.00 9.54 ? ? ? ? ? 9 HOH ? O 1 HETATM 87 O O . HOH E 4 . ? 7.401 4.761 5.921 1.00 6.96 ? ? ? ? ? 10 HOH ? O 1 HETATM 88 O O . HOH E 4 . ? 10.110 3.507 9.272 1.00 8.07 ? ? ? ? ? 11 HOH ? O 1 HETATM 89 O O . HOH E 4 . ? 11.019 11.369 14.131 1.00 8.45 ? ? ? ? ? 12 HOH ? O 1 HETATM 90 O O . HOH E 4 . ? 5.214 0.504 12.269 1.00 2.75 ? ? ? ? ? 13 HOH ? O 1 HETATM 91 O O . HOH E 4 . ? 8.538 12.671 13.713 1.00 6.42 ? ? ? ? ? 14 HOH ? O 1 HETATM 92 O O . HOH E 4 . ? 4.266 0.853 9.426 1.00 4.56 ? ? ? ? ? 15 HOH ? O 1 HETATM 93 O O . HOH E 4 . ? 10.833 4.377 15.324 1.00 7.41 ? ? ? ? ? 16 HOH ? O 1 HETATM 94 O O . HOH E 4 . ? 14.441 10.416 10.530 0.50 2.79 ? ? ? ? ? 17 HOH ? O 1 HETATM 95 O O . HOH E 4 . ? 15.266 8.680 12.184 0.50 5.08 ? ? ? ? ? 18 HOH ? O 1 HETATM 96 O O . HOH E 4 . ? 6.000 2.493 8.904 0.50 6.41 ? ? ? ? ? 19 HOH ? O 1 HETATM 97 O O . HOH E 4 . ? 11.812 3.414 12.256 0.50 9.43 ? ? ? ? ? 20 HOH ? O 1 HETATM 98 O O . HOH E 4 . ? 13.480 2.813 12.727 0.50 6.07 ? ? ? ? ? 21 HOH ? O 1 HETATM 99 O O . HOH E 4 . ? 14.748 1.576 12.604 0.50 4.35 ? ? ? ? ? 22 HOH ? O 1 HETATM 100 O O . HOH E 4 . ? 15.510 0.803 14.875 0.50 5.41 ? ? ? ? ? 23 HOH ? O 1 HETATM 101 O O . HOH E 4 . ? 15.710 0.496 12.454 0.50 4.13 ? ? ? ? ? 24 HOH ? O 1 HETATM 102 O O . HOH E 4 . ? 14.220 2.003 14.403 0.50 4.54 ? ? ? ? ? 25 HOH ? O 1 HETATM 103 O O . HOH E 4 . ? 2.037 12.670 12.318 0.50 0.12 ? ? ? ? ? 26 HOH ? O 1 HETATM 104 O O . HOH E 4 . ? 0.742 11.471 12.033 0.50 4.93 ? ? ? ? ? 27 HOH ? O 1 HETATM 105 O O . HOH E 4 . ? 0.000 10.725 12.172 0.25 7.51 ? ? ? ? ? 28 HOH ? O 1 HETATM 106 O O . HOH E 4 . ? 0.000 10.725 10.787 0.25 1.55 ? ? ? ? ? 29 HOH ? O 1 # _atom_site_anisotrop.id ? _atom_site_anisotrop.type_symbol ? _atom_site_anisotrop.pdbx_label_atom_id ? _atom_site_anisotrop.pdbx_label_alt_id ? _atom_site_anisotrop.pdbx_label_comp_id ? _atom_site_anisotrop.pdbx_label_asym_id ? _atom_site_anisotrop.pdbx_label_seq_id ? _atom_site_anisotrop.U[1][1] ? _atom_site_anisotrop.U[1][2] ? _atom_site_anisotrop.U[1][3] ? _atom_site_anisotrop.U[2][2] ? _atom_site_anisotrop.U[2][3] ? _atom_site_anisotrop.U[3][3] ? _atom_site_anisotrop.U[1][1]_esd ? _atom_site_anisotrop.U[1][2]_esd ? _atom_site_anisotrop.U[1][3]_esd ? _atom_site_anisotrop.U[2][2]_esd ? _atom_site_anisotrop.U[2][3]_esd ? _atom_site_anisotrop.U[3][3]_esd ? _atom_site_anisotrop.pdbx_auth_seq_id ? _atom_site_anisotrop.pdbx_auth_comp_id ? _atom_site_anisotrop.pdbx_auth_asym_id ? # 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 A 1 1 A 1 1 1 A A A A 1 2 A 2 2 2 A A A # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment 'ALL ATOMS' TR isotropic 'ELEVEN WATERS' TR anisotropic 'ALL OTHER WATERS' TR isotropic 'SULFATE OXYGENS' TR isotropic 'SULFATE SULFUR' TR anisotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'ELEVEN WATERS' fix 'ALL OTHER WATERS' fix 'SULFATE OXYGENS' fix 'SULFATE SULFUR' fix # _struct_site_keywords.site_id 1 _struct_site_keywords.text STACKING #