data_DRB005 # _entry.id DRB005 # _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 DRB005 _database.code_CSD CPAPRF # loop_ _database_2.database_id _database_2.database_code NDB DRB005 RCSB DRB005 # 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 'Westhof, E.' 'Rao, S.T.' 'Sundaralingam, 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 ;Crystallographic Studies of Drug-Nucleic Acid Interactions: Proflavine Intercalation between the Non-Complementary Base-Pairs of Cytidilyl-3',5'-Adenosine ; J.Mol.Biol. 142 331 361 1980 JMOBAK UK 0022-2836 0070 ? 1 ;X-Ray Structure of a Cytidylyl-3',5'-Adenosine Proflavine Complex: A Self-Paired Parallel-Chain Double Helical Dimer with an Intercalated Acridine Dye. ; Proc.Nat.Acad.Sci.USA 77 1852 1856 1980 PNASA6 US 0027-8424 0040 ? # loop_ _citation_author.citation_id _citation_author.name primary 'Westhof, E.' primary 'Rao, S.T.' primary 'Sundaralingam, M.' 1 'Westhof, E.' 1 'Sundaralingam, M.' # _cell.entry_id DRB005 _cell.length_a 19.380 _cell.length_b 19.380 _cell.length_c 27.100 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 8 _cell.pdbx_unique_axis ? # _symmetry.entry_id DRB005 _symmetry.space_group_name_H-M 'P 42 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(*CP*A)-3') ; 589.435 1 ? 2 non-polymer syn PROFLAVINE 210.258 2 ? 3 water nat water 18.015 26 ? # _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 C 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 C 'RNA linking' y 'CYTIDINE-5'-MONOPHOSPHATE' ? 'C9 H14 N3 O8 P1' 323.199 A 'RNA linking' y 'ADENOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O7 P1' 347.224 PF non-polymer . PROFLAVINE ? 'C13 H12 N3 1+' 210.258 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DRB005 _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_percent_sol ? _exptl_crystal.density_Matthews ? _exptl_crystal.description ? # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'VAPOR DIFFUSION' _exptl_crystal_grow.temp ? _exptl_crystal_grow.temp_details 'ROOM TEMPERATURE' _exptl_crystal_grow.pH ? _exptl_crystal_grow.pdbx_details ? _exptl_crystal_grow.pdbx_pH_range ? # loop_ _exptl_crystal_grow_comp.crystal_id _exptl_crystal_grow_comp.id _exptl_crystal_grow_comp.sol_id _exptl_crystal_grow_comp.name _exptl_crystal_grow_comp.volume _exptl_crystal_grow_comp.conc _exptl_crystal_grow_comp.details 1 1 1 WATER 1 2 3 1 2 1 METHANOL 4 5 6 # _diffrn.id 1 _diffrn.ambient_temp 283.00 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector DIFFRACTOMETER _diffrn_detector.type 'ENRAF-NONIUS CAD4' _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 DRB005 1.500 ? ? 0.800 2454 5214 ? ? ? ? ? ? ? DRB005 3.000 ? ? ? 1982 ? ? ? ? ? ? ? ? # _computing.entry_id DRB005 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'BLOCK DIAGONAL LEAST SQUARES' # _refine.entry_id DRB005 _refine.ls_number_reflns_obs 2454 _refine.ls_number_reflns_all ? _refine.pdbx_ls_sigma_I 1.500 _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 0.800 _refine.ls_percent_reflns_obs ? _refine.ls_R_factor_obs 0.1100000 _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 ; TO FORM THE PARALLEL INTERCALATED DUPLEX USE THE FOLLOWING RELATIONS: TRANSLATION FOR C-A FOR SYMMETRY 1) 0,0,0 TRANSLATION FOR C-A FOR SYMMETRY 2) 1,0,0 TRANSLATION FOR PF25 FOR SYMMETRY 1) 0,0,0 TRANSLATION FOR PF25 FOR SYMMETRY 2) 1,0,0 TRANSLATION FOR PF26 FOR SYMMETRY 1) 0,0,0 TRANSLATION FOR PF26 FOR SYMMETRY 2) 2,1,0 ; _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 ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 39 _refine_hist.pdbx_number_atoms_ligand 25 _refine_hist.number_atoms_solvent 26 _refine_hist.number_atoms_total 90 _refine_hist.d_res_high 0.800 _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 DRB005 _struct.title ;CRYSTALLOGRAPHIC STUDIES OF DRUG-NUCLEIC ACID INTERACTIONS: PROFLAVINE INTERCALATION BETWEEN THE NON-COMPLEMENTARY BASE-PAIRS OF CYTIDILYL-3',5'-ADENOSINE ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DRB005 _struct_keywords.pdbx_keywords RNA _struct_keywords.text 'U-RNA, DOUBLE HELIX, PARALLEL HELIX, COMPLEXED WITH DRUG' # loop_ _struct_asym.id _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N 1 ? C N 2 ? E N 2 ? G N 3 ? # _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 A 2_655 ? 1-x,-y,z 1 C 1_555 ? x,y,z 1 C 2_655 ? 1-x,-y,z 1 E 1_555 ? x,y,z 1 E 2_765 ? 2-x,1-y,z 1 G 1_555 ? x,y,z 1 G 2_655 ? 1-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 C 1 O2 ? ? ? 1_555 A C 1 N4 ? ? A C 1 A C 1 2_655 ? ? ? ? ? ? 'C-C MISPAIR' hydrog2 hydrog ? A C 1 N4 ? ? ? 1_555 A C 1 O2 ? ? A C 1 A C 1 2_655 ? ? ? ? ? ? 'C-C MISPAIR' hydrog3 hydrog ? A A 2 N7 ? ? ? 1_555 A A 2 N6 ? ? A A 2 A A 2 2_655 ? ? ? ? ? ? 'A-A MISPAIR' hydrog4 hydrog ? A A 2 N6 ? ? ? 1_555 A A 2 N7 ? ? A A 2 A A 2 2_655 ? ? ? ? ? ? '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 DRB005 _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 DRB005 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.051600 _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] 0.051600 _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] 0.036900 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # _atom_sites_alt.id . _atom_sites_alt.details ? # _atom_sites_footnote.id 1 _atom_sites_footnote.text 'THESE ATOMS AND SOME WATER MOLECULES ARE DISORDERED.' # loop_ _atom_type.symbol O C N P # 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* . C A 1 1 ? 11.990 -6.866 19.236 1.00 11.50 ? ? ? ? ? 1 C A O5* 1 ATOM 2 C C5* . C A 1 1 ? 13.326 -6.950 18.723 1.00 10.10 ? ? ? ? ? 1 C A C5* 1 ATOM 3 C C4* . C A 1 1 ? 13.851 -5.543 18.591 1.00 8.70 ? ? ? ? ? 1 C A C4* 1 ATOM 4 O O4* . C A 1 1 ? 13.163 -4.752 17.607 1.00 7.80 ? ? ? ? ? 1 C A O4* 1 ATOM 5 C C3* . C A 1 1 ? 13.830 -4.643 19.900 1.00 6.70 ? ? ? ? ? 1 C A C3* 1 ATOM 6 O O3* . C A 1 1 ? 14.841 -4.971 20.769 1.00 8.30 ? ? ? ? ? 1 C A O3* 1 ATOM 7 C C2* . C A 1 1 ? 13.861 -3.267 19.301 1.00 6.50 ? ? ? ? ? 1 C A C2* 1 ATOM 8 O O2* . C A 1 1 ? 15.258 -2.919 18.948 1.00 9.40 ? ? ? ? ? 1 C A O2* 1 ATOM 9 C C1* . C A 1 1 ? 13.078 -3.391 18.005 1.00 6.80 ? ? ? ? ? 1 C A C1* 1 ATOM 10 N N1 . C A 1 1 ? 11.614 -3.064 18.165 1.00 6.10 ? ? ? ? ? 1 C A N1 1 ATOM 11 C C2 . C A 1 1 ? 11.273 -1.752 18.078 1.00 5.90 ? ? ? ? ? 1 C A C2 1 ATOM 12 O O2 . C A 1 1 ? 12.184 -0.888 18.143 1.00 6.80 ? ? ? ? ? 1 C A O2 1 ATOM 13 N N3 . C A 1 1 ? 9.981 -1.409 18.119 1.00 5.60 ? ? ? ? ? 1 C A N3 1 ATOM 14 C C4 . C A 1 1 ? 9.029 -2.310 18.143 1.00 6.00 ? ? ? ? ? 1 C A C4 1 ATOM 15 N N4 . C A 1 1 ? 7.783 -1.969 18.076 1.00 6.90 ? ? ? ? ? 1 C A N4 1 ATOM 16 C C5 . C A 1 1 ? 9.395 -3.700 18.162 1.00 6.00 ? ? ? ? ? 1 C A C5 1 ATOM 17 C C6 . C A 1 1 ? 10.609 -4.058 18.179 1.00 6.20 ? ? ? ? ? 1 C A C6 1 ATOM 18 P P . A A 1 2 ? 14.669 -4.735 22.341 1.00 8.00 ? ? ? ? ? 2 A A P 1 ATOM 19 O O1P . A A 1 2 ? 15.762 -5.514 22.967 1.00 9.80 ? ? ? ? ? 2 A A O1P 1 ATOM 20 O O2P . A A 1 2 ? 13.275 -5.023 22.742 1.00 8.60 ? ? ? ? ? 2 A A O2P 1 ATOM 21 O O5* . A A 1 2 ? 14.855 -3.186 22.558 1.00 8.20 ? ? ? ? ? 2 A A O5* 1 ATOM 22 C C5* . A A 1 2 ? 16.124 -2.620 22.314 1.00 9.50 ? ? ? ? ? 2 A A C5* 1 ATOM 23 C C4* . A A 1 2 ? 16.502 -1.628 23.417 1.00 9.70 ? ? ? ? ? 2 A A C4* 1 ATOM 24 O O4* . A A 1 2 ? 15.521 -0.630 23.542 1.00 8.20 ? ? ? ? ? 2 A A O4* 1 ATOM 25 C C3* . A A 1 2 ? 16.607 -2.236 24.810 1.00 8.60 ? ? ? ? ? 2 A A C3* 1 ATOM 26 O O3* . A A 1 2 ? 17.636 -1.560 25.618 1.00 13.10 ? ? ? ? ? 2 A A O3* 1 ATOM 27 C C2* . A A 1 2 ? 15.363 -1.868 25.436 1.00 9.80 ? ? ? ? ? 2 A A C2* 1 ATOM 28 O O2* . A A 1 2 ? 15.258 -1.940 26.824 1.00 12.50 ? ? ? ? ? 2 A A O2* 1 ATOM 29 C C1* . A A 1 2 ? 15.157 -0.469 24.897 1.00 6.70 ? ? ? ? ? 2 A A C1* 1 ATOM 30 N N9 . A A 1 2 ? 13.702 -0.076 24.859 1.00 6.10 ? ? ? ? ? 2 A A N9 1 ATOM 31 C C8 . A A 1 2 ? 12.601 -0.874 24.783 1.00 7.10 ? ? ? ? ? 2 A A C8 1 ATOM 32 N N7 . A A 1 2 ? 11.510 -0.172 24.764 1.00 6.10 ? ? ? ? ? 2 A A N7 1 ATOM 33 C C5 . A A 1 2 ? 11.890 1.114 24.867 1.00 5.70 ? ? ? ? ? 2 A A C5 1 ATOM 34 C C6 . A A 1 2 ? 11.194 2.388 24.899 1.00 7.40 ? ? ? ? ? 2 A A C6 1 ATOM 35 N N6 . A A 1 2 ? 9.814 2.366 24.918 1.00 7.50 ? ? ? ? ? 2 A A N6 1 ATOM 36 N N1 . A A 1 2 ? 11.872 3.483 24.965 1.00 6.50 ? ? ? ? ? 2 A A N1 1 ATOM 37 C C2 . A A 1 2 ? 13.165 3.432 24.994 1.00 8.00 ? ? ? ? ? 2 A A C2 1 ATOM 38 N N3 . A A 1 2 ? 13.987 2.349 24.951 1.00 6.80 ? ? ? ? ? 2 A A N3 1 ATOM 39 C C4 . A A 1 2 ? 13.285 1.200 24.883 1.00 5.60 ? ? ? ? ? 2 A A C4 1 HETATM 40 C C1 . PF C 2 . ? 8.432 2.994 21.661 0.50 6.90 ? ? ? ? ? 3 PF A C1 1 HETATM 41 C C2 . PF C 2 . ? 9.209 4.101 21.623 0.50 8.30 ? ? ? ? ? 3 PF A C2 1 HETATM 42 C C3 . PF C 2 . ? 10.647 3.928 21.550 0.50 6.20 ? ? ? ? ? 3 PF A C3 1 HETATM 43 C C4 . PF C 2 . ? 11.219 2.667 21.496 0.50 5.10 ? ? ? ? ? 3 PF A C4 1 HETATM 44 C C5 . PF C 2 . ? 10.659 -2.143 21.639 0.50 4.50 ? ? ? ? ? 3 PF A C5 1 HETATM 45 C C6 . PF C 2 . ? 9.868 -3.298 21.542 0.50 7.50 ? ? ? ? ? 3 PF A C6 1 HETATM 46 C C7 . PF C 2 . ? 8.461 -3.109 21.458 0.50 6.70 ? ? ? ? ? 3 PF A C7 1 HETATM 47 C C8 . PF C 2 . ? 7.880 -1.897 21.433 0.50 6.10 ? ? ? ? ? 3 PF A C8 1 HETATM 48 C C9 . PF C 2 . ? 8.165 0.568 21.436 0.50 6.00 ? ? ? ? ? 3 PF A C9 1 HETATM 49 N N10 . PF C 2 . ? 10.911 0.267 21.401 0.50 5.30 ? ? ? ? ? 3 PF A N10 1 HETATM 50 C C11 . PF C 2 . ? 8.932 1.647 21.563 0.50 6.10 ? ? ? ? ? 3 PF A C11 1 HETATM 51 C C12 . PF C 2 . ? 10.310 1.554 21.477 0.50 5.70 ? ? ? ? ? 3 PF A C12 1 HETATM 52 C C13 . PF C 2 . ? 10.083 -0.907 21.577 0.50 7.70 ? ? ? ? ? 3 PF A C13 1 HETATM 53 C C14 . PF C 2 . ? 8.692 -0.686 21.431 0.50 4.60 ? ? ? ? ? 3 PF A C14 1 HETATM 54 N N15 . PF C 2 . ? 11.450 5.079 21.523 0.50 10.50 ? ? ? ? ? 3 PF A N15 1 HETATM 55 N N16 . PF C 2 . ? 10.380 -4.506 21.658 0.50 6.90 ? ? ? ? ? 3 PF A N16 1 HETATM 56 C C1 . PF E 2 . ? 19.723 6.861 25.970 1.00 10.00 ? ? ? ? ? 4 PF B C1 1 HETATM 57 C C2 . PF E 2 . ? 18.535 6.138 25.956 1.00 8.40 ? ? ? ? ? 4 PF B C2 1 HETATM 58 C C3 . PF E 2 . ? 17.190 6.705 25.916 1.00 10.00 ? ? ? ? ? 4 PF B C3 1 HETATM 59 C C4 . PF E 2 . ? 17.153 8.064 25.932 1.00 9.00 ? ? ? ? ? 4 PF B C4 1 HETATM 60 N N10 . PF E 2 . ? 18.140 10.225 25.951 1.00 8.70 ? ? ? ? ? 4 PF B N10 1 HETATM 61 C C11 . PF E 2 . ? 19.477 8.345 26.011 1.00 7.80 ? ? ? ? ? 4 PF B C11 1 HETATM 62 C C12 . PF E 2 . ? 18.248 8.862 25.954 1.00 7.20 ? ? ? ? ? 4 PF B C12 1 HETATM 63 N N15 . PF E 2 . ? 16.223 5.892 25.937 0.50 8.40 ? ? ? ? ? 4 PF B N15 1 HETATM 64 N N16 . PF E 2 . ? 18.806 4.620 25.875 0.50 10.30 ? ? ? ? ? 4 PF B N16 1 HETATM 65 O O . HOH G 3 . ? 2.713 16.638 25.729 1.00 10.00 ? ? ? ? ? 5 HOH A O 1 HETATM 66 O O . HOH G 3 . ? 11.932 15.058 25.100 1.00 15.70 ? ? ? ? ? 6 HOH A O 1 HETATM 67 O O . HOH G 3 . ? 13.727 -0.006 21.314 0.50 7.10 ? ? ? ? ? 7 HOH A O 1 HETATM 68 O O . HOH G 3 . ? 14.091 9.558 21.653 0.50 14.30 ? ? ? ? ? 8 HOH A O 1 HETATM 69 O O . HOH G 3 . ? 15.808 13.735 25.837 0.50 10.80 ? ? ? ? ? 9 HOH A O 1 HETATM 70 O O . HOH G 3 . ? 7.167 7.378 22.081 0.50 10.30 ? ? ? ? ? 10 HOH A O 1 HETATM 71 O O . HOH G 3 . ? 11.147 6.087 24.688 0.50 15.20 ? ? ? ? ? 11 HOH A O 1 HETATM 72 O O . HOH G 3 . ? 18.611 2.211 24.282 0.25 10.00 ? ? ? ? ? 12 HOH A O 1 HETATM 73 O O . HOH G 3 . ? 13.539 7.076 25.702 0.50 20.50 ? ? ? ? ? 13 HOH A O 1 HETATM 74 O O . HOH G 3 . ? 3.483 8.333 26.100 0.25 10.10 ? ? ? ? ? 14 HOH A O 1 HETATM 75 O O . HOH G 3 . ? 10.783 6.541 21.328 0.25 11.60 ? ? ? ? ? 15 HOH A O 1 HETATM 76 O O . HOH G 3 . ? 19.109 1.533 22.081 0.25 9.80 ? ? ? ? ? 16 HOH A O 1 HETATM 77 O O . HOH G 3 . ? 4.134 7.312 24.946 0.25 11.20 ? ? ? ? ? 17 HOH A O 1 HETATM 78 O O . HOH G 3 . ? 9.320 13.300 25.618 0.25 23.00 ? ? ? ? ? 18 HOH A O 1 HETATM 79 O O . HOH G 3 . ? 11.250 6.103 25.780 0.25 21.30 ? ? ? ? ? 19 HOH A O 1 HETATM 80 O O . HOH G 3 . ? 15.374 14.200 26.731 0.13 21.30 ? ? ? ? ? 20 HOH A O 1 HETATM 81 O O . HOH G 3 . ? 13.634 15.364 26.989 0.25 9.30 ? ? ? ? ? 21 HOH A O 1 HETATM 82 O O . HOH G 3 . ? 0.733 18.318 24.856 0.25 5.80 ? ? ? ? ? 22 HOH A O 1 HETATM 83 O O . HOH G 3 . ? 19.380 0.000 21.043 0.25 22.20 ? ? ? ? ? 23 HOH A O 1 HETATM 84 O O . HOH G 3 . ? 12.872 15.454 25.271 0.25 18.90 ? ? ? ? ? 24 HOH A O 1 HETATM 85 O O . HOH G 3 . ? 1.638 14.457 15.913 0.25 14.00 ? ? ? ? ? 25 HOH A O 1 HETATM 86 O O . HOH G 3 . ? 18.105 18.925 20.195 0.25 13.40 ? ? ? ? ? 26 HOH A O 1 HETATM 87 O O . HOH G 3 . ? 5.064 9.719 24.311 0.13 14.30 ? ? ? ? ? 27 HOH A O 1 HETATM 88 O O . HOH G 3 . ? 3.711 19.562 19.536 0.25 21.40 ? ? ? ? ? 28 HOH A O 1 HETATM 89 O O . HOH G 3 . ? 8.766 13.264 13.870 0.13 16.20 ? ? ? ? ? 29 HOH A O 1 HETATM 90 O O . HOH G 3 . ? 15.994 3.382 13.550 0.13 21.00 ? ? ? ? ? 30 HOH A 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 ? # _database_PDB_remark.id 1 _database_PDB_remark.text ; TO FORM THE PARALLEL INTERCALATED DUPLEX USE THE FOLLOWING RELATIONS: TRANSLATION FOR C-A FOR SYMMETRY 1) 0,0,0 TRANSLATION FOR C-A FOR SYMMETRY 2) 1,0,0 TRANSLATION FOR PF25 FOR SYMMETRY 1) 0,0,0 TRANSLATION FOR PF25 FOR SYMMETRY 2) 1,0,0 TRANSLATION FOR PF26 FOR SYMMETRY 1) 0,0,0 TRANSLATION FOR PF26 FOR SYMMETRY 2) 2,1,0 ; # 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 C 1 1 1 C C 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 anisotropic 'ALL DRUG ATOMS' TR anisotropic 'ALL WATERS' TR anisotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'ALL DRUG ATOMS' ref 'ALL WATERS' ref # _struct_site_keywords.site_id 1 _struct_site_keywords.text INTERCALATION/STACKING #