data_DRBB01 # _entry.id DRBB01 # _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 DRBB01 _database.code_CSD ACCYGA10 # loop_ _database_2.database_id _database_2.database_code NDB DRBB01 RCSB DRBB01 # 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 'Reddy, B.S.' 'Seshadri, T.P.' 'Sakore, T.D.' 'Sobell, 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 ;Visualization of Drug-Nucleic Acid Interactions at Atomic Resolution: V. Structure of Two Aminoacridine-Dinucleoside Monophosphate Crystalline Complexes, Proflavine-5-Iodocytidylyl (3'-5') Guanosine and Acridine Orange-5-Iodocytidylyl (3'-5') Guanosine ; J.Mol.Biol. 135 787 812 1979 JMOBAK UK 0022-2836 0070 ? 1 ;Studies of Mutagen-Nucleic Acid Intercalative Binding: Structures of Proflavine: 5-Iodocytidylyl (3'-5') Guanosine and Acridine Orange: 5-Iodocytidylyl (3'-5') Guanosine Crystalline Complexes. ; ;Presented at the Aca Meeting Michigan State University East Lansing, Michigan, August 7-12, 1977 ; ? ? ? ? ? ? ? ? ? # loop_ _citation_author.citation_id _citation_author.name primary 'Reddy, B.S.' primary 'Seshadri, T.P.' primary 'Sakore, T.D.' primary 'Sobell, H.M.' 1 'Seshadri, T.P.' 1 'Sakore, T.D.' 1 'Sobell, H.M.' # _cell.entry_id DRBB01 _cell.length_a 14.360 _cell.length_b 19.640 _cell.length_c 20.670 _cell.angle_alpha 90.00 _cell.angle_beta 102.50 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id DRBB01 _symmetry.space_group_name_H-M 'P 1 21 1' _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(*(I)CP*G)-3') ; 605.434 2 ? 2 non-polymer syn 'ACRIDINE ORANGE' 266.365 2 ? 3 non-polymer syn 'IODO GROUP' 126.905 2 ? 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 yes # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 +C 1 2 G # 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 G 'RNA linking' y 'GUANOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O8 P1' 363.223 AO non-polymer . 'ACRIDINE ORANGE' ? 'C17 H20 N3 1+' 266.365 IDO non-polymer . 'IODO GROUP' ? I1 126.905 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DRBB01 _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 EVAPORATION _exptl_crystal_grow.temp ? _exptl_crystal_grow.temp_details ? _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 MPD 4 5 6 # _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 'PICKER FACS-1' _diffrn_detector.pdbx_collection_date ? _diffrn_detector.details ? # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.monochromator ? _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' # _diffrn_radiation_wavelength.id 1 # _diffrn_source.diffrn_id 1 _diffrn_source.source ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # _reflns.entry_id DRBB01 _reflns.observed_criterion_sigma_I 1.500 _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low ? _reflns.d_resolution_high 1.100 _reflns.number_obs 2260 _reflns.number_all 3950 _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 ? # _computing.entry_id DRBB01 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'BLOCK DIAGONAL LEAST 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 DRBB01 2260 ? 1.500 ? ? ? ? ? 1.100 ? 0.1750000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRBB01 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRBB01 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 80 _refine_hist.pdbx_number_atoms_ligand 42 _refine_hist.number_atoms_solvent 24 _refine_hist.number_atoms_total 146 _refine_hist.d_res_high 1.100 _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 DRBB01 _struct.title ;VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC RESOLUTION: V. STRUCTURE OF TWO AMINOACRIDINE-DINUCLEOSIDE MONOPHOSPHATE CRYSTALLINE COMPLEXES, PROFLAVINE-5-IODOCYTIDYLYL (3'-5') GUANOSINE AND ACRIDINE ORANGE-5-IODOCYTIDYLYL (3'-5') GUANOSINE ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DRBB01 _struct_keywords.pdbx_keywords RNA _struct_keywords.text 'RIGHT HANDED RNA, DOUBLE HELIX, COMPLEXED WITH DRUG, MODIFIED' # loop_ _struct_asym.id _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N 1 ? B N 1 ? C N 2 ? D N 2 ? E N 3 ? F N 3 ? G 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 1 F 1_555 ? x,y,z 1 G 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 covale1 covale ? E IDO . I ? ? ? 1_555 A +C 1 C5 ? ? A IDO 1 A +C 1 1_555 ? ? ? ? ? ? ? covale2 covale ? F IDO . I ? ? ? 1_555 B +C 1 C5 ? ? B IDO 3 B +C 3 1_555 ? ? ? ? ? ? ? hydrog1 hydrog ? A +C 1 O2 ? ? ? 1_555 B G 2 N2 ? ? A +C 1 B G 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog2 hydrog ? A +C 1 N3 ? ? ? 1_555 B G 2 N1 ? ? A +C 1 B G 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog3 hydrog ? A +C 1 N4 ? ? ? 1_555 B G 2 O6 ? ? A +C 1 B G 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog4 hydrog ? A G 2 N2 ? ? ? 1_555 B +C 1 O2 ? ? A G 2 B +C 3 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog5 hydrog ? A G 2 N1 ? ? ? 1_555 B +C 1 N3 ? ? A G 2 B +C 3 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog6 hydrog ? A G 2 O6 ? ? ? 1_555 B +C 1 N4 ? ? A G 2 B +C 3 1_555 ? ? ? ? ? ? WATSON-CRICK covale_base1 covale_base ? E IDO . I ? ? ? 1_555 A +C 1 C5 ? ? A IDO 1 A +C 1 1_555 ? ? ? ? ? ? ? covale_base2 covale_base ? F IDO . I ? ? ? 1_555 B +C 1 C5 ? ? B IDO 3 B +C 3 1_555 ? ? ? ? ? ? ? modres1 modres ? A +C 1 ? ? ? C 1_555 ? ? ? ? ? ? A +C 1 ? ? ? 1_555 ? ? ? ? ? ? 'CYTOSINE MODIFIED WITH I' modres2 modres ? B +C 1 ? ? ? C 1_555 ? ? ? ? ? ? B +C 3 ? ? ? 1_555 ? ? ? ? ? ? 'CYTOSINE MODIFIED WITH I' # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference covale ? ? hydrog ;For hydrogen bonding between nucleic acid bases, donor to acceptor distance of 2.2 -3.5 Angstroms was used. ; ? covale_base ? ? modres ? ? # _struct_site.id 1 _struct_site.details ? # _database_PDB_matrix.entry_id DRBB01 _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 DRBB01 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.069638 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.015438 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.050916 _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] 0.049554 _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 CARBONS IN THE DRUG ARE DISORDERED.' # loop_ _atom_type.symbol O C N P I # 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 ? 13.055 9.569 11.844 1.00 0.90 ? ? ? ? ? 1 +C A O5* 1 ATOM 2 C C5* . +C A 1 1 ? 13.547 10.863 12.229 1.00 5.70 ? ? ? ? ? 1 +C A C5* 1 ATOM 3 C C4* . +C A 1 1 ? 13.306 11.878 11.103 1.00 5.50 ? ? ? ? ? 1 +C A C4* 1 ATOM 4 O O4* . +C A 1 1 ? 13.918 11.391 9.878 1.00 8.20 ? ? ? ? ? 1 +C A O4* 1 ATOM 5 C C3* . +C A 1 1 ? 11.845 11.929 10.578 1.00 3.90 ? ? ? ? ? 1 +C A C3* 1 ATOM 6 O O3* . +C A 1 1 ? 10.908 12.748 11.329 1.00 4.60 ? ? ? ? ? 1 +C A O3* 1 ATOM 7 C C2* . +C A 1 1 ? 12.011 12.517 9.234 1.00 9.20 ? ? ? ? ? 1 +C A C2* 1 ATOM 8 O O2* . +C A 1 1 ? 12.094 13.921 9.495 1.00 9.40 ? ? ? ? ? 1 +C A O2* 1 ATOM 9 C C1* . +C A 1 1 ? 13.226 11.764 8.756 1.00 0.80 ? ? ? ? ? 1 +C A C1* 1 ATOM 10 N N1 . +C A 1 1 ? 12.906 10.558 7.983 1.00 2.20 ? ? ? ? ? 1 +C A N1 1 ATOM 11 C C2 . +C A 1 1 ? 12.615 10.639 6.653 1.00 2.50 ? ? ? ? ? 1 +C A C2 1 ATOM 12 O O2 . +C A 1 1 ? 12.587 11.741 6.086 1.00 7.80 ? ? ? ? ? 1 +C A O2 1 ATOM 13 N N3 . +C A 1 1 ? 12.336 9.578 5.876 1.00 2.70 ? ? ? ? ? 1 +C A N3 1 ATOM 14 C C4 . +C A 1 1 ? 12.382 8.378 6.512 1.00 1.70 ? ? ? ? ? 1 +C A C4 1 ATOM 15 N N4 . +C A 1 1 ? 12.105 7.357 5.683 1.00 5.10 ? ? ? ? ? 1 +C A N4 1 ATOM 16 C C5 . +C A 1 1 ? 12.689 8.268 7.882 1.00 4.50 ? ? ? ? ? 1 +C A C5 1 ATOM 17 C C6 . +C A 1 1 ? 12.933 9.337 8.577 1.00 1.50 ? ? ? ? ? 1 +C A C6 1 ATOM 18 P P . G A 1 2 ? 9.305 12.397 11.616 1.00 9.00 ? ? ? ? ? 2 G A P 1 ATOM 19 O O1P . G A 1 2 ? 8.828 13.383 12.562 1.00 0.50 ? ? ? ? ? 2 G A O1P 1 ATOM 20 O O2P . G A 1 2 ? 9.368 10.996 12.090 1.00 2.80 ? ? ? ? ? 2 G A O2P 1 ATOM 21 O O5* . G A 1 2 ? 8.745 12.467 10.118 1.00 8.90 ? ? ? ? ? 2 G A O5* 1 ATOM 22 C C5* . G A 1 2 ? 8.693 13.730 9.452 1.00 1.90 ? ? ? ? ? 2 G A C5* 1 ATOM 23 C C4* . G A 1 2 ? 7.271 13.999 8.964 1.00 6.90 ? ? ? ? ? 2 G A C4* 1 ATOM 24 O O4* . G A 1 2 ? 7.008 12.874 8.094 1.00 6.40 ? ? ? ? ? 2 G A O4* 1 ATOM 25 C C3* . G A 1 2 ? 6.214 14.003 10.038 1.00 6.40 ? ? ? ? ? 2 G A C3* 1 ATOM 26 O O3* . G A 1 2 ? 5.064 14.873 10.009 1.00 2.70 ? ? ? ? ? 2 G A O3* 1 ATOM 27 C C2* . G A 1 2 ? 5.442 12.709 9.737 1.00 0.80 ? ? ? ? ? 2 G A C2* 1 ATOM 28 O O2* . G A 1 2 ? 4.081 12.605 10.159 1.00 1.10 ? ? ? ? ? 2 G A O2* 1 ATOM 29 C C1* . G A 1 2 ? 5.738 12.326 8.272 1.00 6.50 ? ? ? ? ? 2 G A C1* 1 ATOM 30 N N9 . G A 1 2 ? 5.705 10.892 7.769 1.00 4.10 ? ? ? ? ? 2 G A N9 1 ATOM 31 C C8 . G A 1 2 ? 5.856 9.710 8.355 1.00 4.30 ? ? ? ? ? 2 G A C8 1 ATOM 32 N N7 . G A 1 2 ? 5.573 8.759 7.509 1.00 5.60 ? ? ? ? ? 2 G A N7 1 ATOM 33 C C5 . G A 1 2 ? 5.234 9.349 6.316 1.00 6.10 ? ? ? ? ? 2 G A C5 1 ATOM 34 C C6 . G A 1 2 ? 4.856 8.824 5.106 1.00 2.40 ? ? ? ? ? 2 G A C6 1 ATOM 35 O O6 . G A 1 2 ? 4.738 7.626 4.797 1.00 5.20 ? ? ? ? ? 2 G A O6 1 ATOM 36 N N1 . G A 1 2 ? 4.572 9.826 4.109 1.00 1.80 ? ? ? ? ? 2 G A N1 1 ATOM 37 C C2 . G A 1 2 ? 4.664 11.199 4.300 1.00 1.70 ? ? ? ? ? 2 G A C2 1 ATOM 38 N N2 . G A 1 2 ? 4.343 11.888 3.209 1.00 3.10 ? ? ? ? ? 2 G A N2 1 ATOM 39 N N3 . G A 1 2 ? 5.018 11.696 5.529 1.00 4.70 ? ? ? ? ? 2 G A N3 1 ATOM 40 C C4 . G A 1 2 ? 5.276 10.704 6.470 1.00 2.50 ? ? ? ? ? 2 G A C4 1 ATOM 41 O O5* . +C B 1 1 ? 3.126 6.847 -4.008 1.00 5.30 ? ? ? ? ? 3 +C B O5* 1 ATOM 42 C C5* . +C B 1 1 ? 2.623 8.100 -4.752 1.00 4.60 ? ? ? ? ? 3 +C B C5* 1 ATOM 43 C C4* . +C B 1 1 ? 2.723 9.451 -3.947 1.00 3.50 ? ? ? ? ? 3 +C B C4* 1 ATOM 44 O O4* . +C B 1 1 ? 2.078 9.398 -2.656 1.00 9.90 ? ? ? ? ? 3 +C B O4* 1 ATOM 45 C C3* . +C B 1 1 ? 4.164 9.999 -3.669 1.00 3.00 ? ? ? ? ? 3 +C B C3* 1 ATOM 46 O O3* . +C B 1 1 ? 5.061 10.765 -4.563 1.00 9.10 ? ? ? ? ? 3 +C B O3* 1 ATOM 47 C C2* . +C B 1 1 ? 4.065 10.663 -2.286 1.00 3.60 ? ? ? ? ? 3 +C B C2* 1 ATOM 48 O O2* . +C B 1 1 ? 3.758 12.055 -2.412 1.00 9.70 ? ? ? ? ? 3 +C B O2* 1 ATOM 49 C C1* . +C B 1 1 ? 2.851 10.140 -1.764 1.00 3.60 ? ? ? ? ? 3 +C B C1* 1 ATOM 50 N N1 . +C B 1 1 ? 3.263 9.296 -0.747 1.00 4.50 ? ? ? ? ? 3 +C B N1 1 ATOM 51 C C2 . +C B 1 1 ? 3.624 9.647 0.515 1.00 2.60 ? ? ? ? ? 3 +C B C2 1 ATOM 52 O O2 . +C B 1 1 ? 3.698 10.857 0.648 1.00 4.10 ? ? ? ? ? 3 +C B O2 1 ATOM 53 N N3 . +C B 1 1 ? 3.838 8.720 1.451 1.00 3.00 ? ? ? ? ? 3 +C B N3 1 ATOM 54 C C4 . +C B 1 1 ? 3.699 7.416 1.255 1.00 1.40 ? ? ? ? ? 3 +C B C4 1 ATOM 55 N N4 . +C B 1 1 ? 3.994 6.636 2.278 1.00 4.40 ? ? ? ? ? 3 +C B N4 1 ATOM 56 C C5 . +C B 1 1 ? 3.364 6.978 -0.030 1.00 1.60 ? ? ? ? ? 3 +C B C5 1 ATOM 57 C C6 . +C B 1 1 ? 3.137 7.942 -0.981 1.00 1.60 ? ? ? ? ? 3 +C B C6 1 ATOM 58 P P . G B 1 2 ? 6.616 10.321 -4.664 1.00 8.40 ? ? ? ? ? 4 G B P 1 ATOM 59 O O1P . G B 1 2 ? 7.069 11.220 -5.749 1.00 6.00 ? ? ? ? ? 4 G B O1P 1 ATOM 60 O O2P . G B 1 2 ? 6.917 8.903 -4.956 1.00 9.30 ? ? ? ? ? 4 G B O2P 1 ATOM 61 O O5* . G B 1 2 ? 7.150 10.900 -3.299 1.00 4.90 ? ? ? ? ? 4 G B O5* 1 ATOM 62 C C5* . G B 1 2 ? 7.063 12.302 -3.055 1.00 6.10 ? ? ? ? ? 4 G B C5* 1 ATOM 63 C C4* . G B 1 2 ? 8.417 12.790 -2.553 1.00 6.60 ? ? ? ? ? 4 G B C4* 1 ATOM 64 O O4* . G B 1 2 ? 8.850 11.992 -1.431 1.00 5.80 ? ? ? ? ? 4 G B O4* 1 ATOM 65 C C3* . G B 1 2 ? 9.682 12.615 -3.481 1.00 9.60 ? ? ? ? ? 4 G B C3* 1 ATOM 66 O O3* . G B 1 2 ? 10.592 13.717 -3.523 1.00 10.00 ? ? ? ? ? 4 G B O3* 1 ATOM 67 C C2* . G B 1 2 ? 10.262 11.266 -2.999 1.00 6.40 ? ? ? ? ? 4 G B C2* 1 ATOM 68 O O2* . G B 1 2 ? 11.607 11.322 -3.471 1.00 5.50 ? ? ? ? ? 4 G B O2* 1 ATOM 69 C C1* . G B 1 2 ? 10.136 11.360 -1.544 1.00 6.00 ? ? ? ? ? 4 G B C1* 1 ATOM 70 N N9 . G B 1 2 ? 10.428 10.138 -0.658 1.00 6.40 ? ? ? ? ? 4 G B N9 1 ATOM 71 C C8 . G B 1 2 ? 10.214 8.840 -0.894 1.00 3.20 ? ? ? ? ? 4 G B C8 1 ATOM 72 N N7 . G B 1 2 ? 10.505 8.088 0.141 1.00 5.20 ? ? ? ? ? 4 G B N7 1 ATOM 73 C C5 . G B 1 2 ? 10.862 8.936 1.160 1.00 1.50 ? ? ? ? ? 4 G B C5 1 ATOM 74 C C6 . G B 1 2 ? 11.253 8.734 2.486 1.00 2.00 ? ? ? ? ? 4 G B C6 1 ATOM 75 O O6 . G B 1 2 ? 11.437 7.683 3.061 1.00 4.30 ? ? ? ? ? 4 G B O6 1 ATOM 76 N N1 . G B 1 2 ? 11.603 9.959 3.126 1.00 4.40 ? ? ? ? ? 4 G B N1 1 ATOM 77 C C2 . G B 1 2 ? 11.496 11.242 2.631 1.00 5.20 ? ? ? ? ? 4 G B C2 1 ATOM 78 N N2 . G B 1 2 ? 11.790 12.279 3.410 1.00 6.70 ? ? ? ? ? 4 G B N2 1 ATOM 79 N N3 . G B 1 2 ? 11.124 11.401 1.336 1.00 3.80 ? ? ? ? ? 4 G B N3 1 ATOM 80 C C4 . G B 1 2 ? 10.857 10.213 0.688 1.00 3.50 ? ? ? ? ? 4 G B C4 1 HETATM 81 C C1 . AO C 2 . ? 6.894 9.349 -0.329 1.00 7.90 ? ? ? ? ? 5 AO ? C1 1 HETATM 82 C C2 . AO C 2 . ? 6.632 8.327 -1.251 1.00 1.00 ? ? ? ? ? 5 AO ? C2 1 HETATM 83 C C3 . AO C 2 . ? 6.729 6.990 -0.815 1.00 4.30 ? ? ? ? ? 5 AO ? C3 1 HETATM 84 C C4 . AO C 2 . ? 7.122 6.729 0.555 1.00 7.40 ? ? ? ? ? 5 AO ? C4 1 HETATM 85 C C5 . AO C 2 . ? 8.481 8.253 5.059 1.00 4.00 ? ? ? ? ? 5 AO ? C5 1 HETATM 86 C C6 . AO C 2 . ? 8.765 9.337 5.965 1.00 3.90 ? ? ? ? ? 5 AO ? C6 1 HETATM 87 C C7 . AO C 2 . ? 8.691 10.649 5.558 1.00 9.50 ? ? ? ? ? 5 AO ? C7 1 HETATM 88 C C8 . AO C 2 . ? 8.309 10.863 4.288 1.00 7.60 ? ? ? ? ? 5 AO ? C8 1 HETATM 89 C C9 . AO C 2 . ? 7.611 10.126 1.957 1.00 5.10 ? ? ? ? ? 5 AO ? C9 1 HETATM 90 N N10 . AO C 2 . ? 7.820 7.532 2.728 1.00 6.80 ? ? ? ? ? 5 AO ? N10 1 HETATM 91 C C11 . AO C 2 . ? 7.396 7.811 1.405 1.00 4.20 ? ? ? ? ? 5 AO ? C11 1 HETATM 92 C C12 . AO C 2 . ? 8.006 9.863 3.324 1.00 5.20 ? ? ? ? ? 5 AO ? C12 1 HETATM 93 C C13 . AO C 2 . ? 7.286 9.125 0.979 1.00 6.20 ? ? ? ? ? 5 AO ? C13 1 HETATM 94 C C14 . AO C 2 . ? 8.087 8.504 3.735 1.00 4.50 ? ? ? ? ? 5 AO ? C14 1 HETATM 95 N N15 . AO C 2 . ? 6.460 5.990 -1.687 1.00 7.90 ? ? ? ? ? 5 AO ? N15 1 HETATM 96 C 1C15 . AO C 2 . ? 6.667 4.666 -1.183 1.00 2.90 ? ? ? ? ? 5 AO ? 1C15 1 HETATM 97 C 2C15 . AO C 2 . ? 6.119 6.293 -3.063 1.00 9.10 ? ? ? ? ? 5 AO ? 2C15 1 HETATM 98 N N16 . AO C 2 . ? 9.181 9.082 7.253 1.00 7.00 ? ? ? ? ? 5 AO ? N16 1 HETATM 99 C 1C16 . AO C 2 . ? 9.455 10.081 8.282 1.00 6.50 ? ? ? ? ? 5 AO ? 1C16 1 HETATM 100 C 2C16 . AO C 2 . ? 9.327 7.709 7.729 1.00 7.60 ? ? ? ? ? 5 AO ? 2C16 1 HETATM 101 C C1 . AO D 2 . ? -0.218 10.293 0.349 1.00 2.10 ? ? ? ? ? 6 AO ? C1 1 HETATM 102 C C2 . AO D 2 . ? -0.487 9.417 -0.672 1.00 3.10 ? ? ? ? ? 6 AO ? C2 1 HETATM 103 C C3 . AO D 2 . ? -0.405 8.001 -0.375 1.00 9.70 ? ? ? ? ? 6 AO ? C3 1 HETATM 104 C C4 . AO D 2 . ? -0.051 7.569 0.916 1.00 9.00 ? ? ? ? ? 6 AO ? C4 1 HETATM 105 C C5 . AO D 2 . ? 1.342 8.424 5.556 1.00 7.10 ? ? ? ? ? 6 AO ? C5 1 HETATM 106 C C6 . AO D 2 . ? 1.688 9.384 6.611 1.00 0.60 ? ? ? ? ? 6 AO ? C6 1 HETATM 107 C C7 . AO D 2 . ? 1.615 10.735 6.306 1.00 0.10 ? ? ? ? ? 6 AO ? C7 1 HETATM 108 C C8 . AO D 2 . ? 1.240 11.201 5.055 1.00 9.60 ? ? ? ? ? 6 AO ? C8 1 HETATM 109 C C9 . AO D 2 . ? 0.511 10.757 2.740 1.00 7.80 ? ? ? ? ? 6 AO ? C9 1 HETATM 110 N N10 . AO D 2 . ? 0.679 8.092 3.261 1.00 2.20 ? ? ? ? ? 6 AO ? N10 1 HETATM 111 C C11 . AO D 2 . ? 0.306 8.510 1.968 1.00 7.50 ? ? ? ? ? 6 AO ? C11 1 HETATM 112 C C12 . AO D 2 . ? 0.917 10.285 4.012 1.00 7.00 ? ? ? ? ? 6 AO ? C12 1 HETATM 113 C C13 . AO D 2 . ? 0.243 9.861 1.729 1.00 4.00 ? ? ? ? ? 6 AO ? C13 1 HETATM 114 C C14 . AO D 2 . ? 0.846 8.950 4.306 1.00 4.50 ? ? ? ? ? 6 AO ? C14 1 HETATM 115 N N15 . AO D 2 . ? -0.799 7.155 -1.467 1.00 9.00 ? ? ? ? ? 6 AO ? N15 1 HETATM 116 C 1C15 . AO D 2 . ? -1.202 7.587 -2.803 1.00 4.30 ? ? ? ? ? 6 AO ? 1C15 1 HETATM 117 C 2C15 . AO D 2 . ? -0.685 5.735 -1.211 1.00 4.80 ? ? ? ? ? 6 AO ? 2C15 1 HETATM 118 N N16 . AO D 2 . ? 2.018 8.977 7.818 1.00 1.50 ? ? ? ? ? 6 AO ? N16 1 HETATM 119 C 1C16 . AO D 2 . ? 2.102 7.514 8.110 1.00 9.20 ? ? ? ? ? 6 AO ? 1C16 1 HETATM 120 C 2C16 . AO D 2 . ? 2.374 9.993 8.823 1.00 7.50 ? ? ? ? ? 6 AO ? 2C16 1 HETATM 121 I I . IDO E 3 . ? 12.657 6.412 8.807 1.00 9.80 ? ? ? ? ? 1 IDO A I 1 HETATM 122 I I . IDO F 3 . ? 3.254 4.910 -0.389 1.00 9.90 ? ? ? ? ? 3 IDO B I 1 HETATM 123 O O . HOH G 4 . ? 6.049 5.460 19.682 1.00 6.20 ? ? ? ? ? 7 HOH ? O 1 HETATM 124 O O . HOH G 4 . ? 5.529 6.189 8.032 1.00 6.90 ? ? ? ? ? 8 HOH ? O 1 HETATM 125 O O . HOH G 4 . ? 10.889 3.999 5.103 1.00 8.60 ? ? ? ? ? 9 HOH ? O 1 HETATM 126 O O . HOH G 4 . ? 5.102 7.514 16.148 1.00 5.10 ? ? ? ? ? 10 HOH ? O 1 HETATM 127 O O . HOH G 4 . ? 10.551 13.860 14.719 1.00 9.40 ? ? ? ? ? 11 HOH ? O 1 HETATM 128 O O . HOH G 4 . ? 10.159 5.277 3.073 1.00 0.50 ? ? ? ? ? 12 HOH ? O 1 HETATM 129 O O . HOH G 4 . ? 6.805 5.118 4.867 1.00 0.20 ? ? ? ? ? 13 HOH ? O 1 HETATM 130 O O . HOH G 4 . ? 3.573 3.987 6.335 1.00 5.40 ? ? ? ? ? 14 HOH ? O 1 HETATM 131 O O . HOH G 4 . ? 0.127 3.341 2.514 1.00 8.40 ? ? ? ? ? 15 HOH ? O 1 HETATM 132 O O . HOH G 4 . ? 8.417 3.596 6.791 1.00 7.60 ? ? ? ? ? 16 HOH ? O 1 HETATM 133 O O . HOH G 4 . ? 1.506 14.636 11.109 1.00 6.90 ? ? ? ? ? 17 HOH ? O 1 HETATM 134 O O . HOH G 4 . ? 6.953 9.508 11.493 1.00 6.10 ? ? ? ? ? 18 HOH ? O 1 HETATM 135 O O . HOH G 4 . ? 5.669 5.159 17.042 1.00 7.30 ? ? ? ? ? 19 HOH ? O 1 HETATM 136 O O . HOH G 4 . ? 4.863 11.421 12.784 1.00 4.70 ? ? ? ? ? 20 HOH ? O 1 HETATM 137 O O . HOH G 4 . ? 0.729 5.346 3.608 1.00 4.70 ? ? ? ? ? 21 HOH ? O 1 HETATM 138 O O . HOH G 4 . ? 8.356 4.896 15.226 1.00 2.70 ? ? ? ? ? 22 HOH ? O 1 HETATM 139 O O . HOH G 4 . ? 0.746 7.518 12.241 1.00 5.90 ? ? ? ? ? 23 HOH ? O 1 HETATM 140 O O . HOH G 4 . ? 10.349 8.712 11.765 1.00 9.30 ? ? ? ? ? 24 HOH ? O 1 HETATM 141 O O . HOH G 4 . ? 7.137 8.842 14.594 1.00 4.90 ? ? ? ? ? 25 HOH ? O 1 HETATM 142 O O . HOH G 4 . ? 5.550 14.467 5.293 1.00 2.00 ? ? ? ? ? 26 HOH ? O 1 HETATM 143 O O . HOH G 4 . ? 9.076 5.804 11.010 1.00 7.80 ? ? ? ? ? 27 HOH ? O 1 HETATM 144 O O . HOH G 4 . ? -1.620 5.275 13.226 1.00 5.00 ? ? ? ? ? 28 HOH ? O 1 HETATM 145 O O . HOH G 4 . ? 8.421 14.306 5.459 1.00 4.20 ? ? ? ? ? 29 HOH ? O 1 HETATM 146 O O . HOH G 4 . ? 4.750 7.210 12.477 1.00 4.00 ? ? ? ? ? 30 HOH ? O 1 # loop_ _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 121 I I ? IDO E . 0.1403 0.0190 0.0489 0.1197 0.0203 0.1114 ? ? ? ? ? ? 1 IDO A 122 I I ? IDO F . 0.1397 0.0000 0.0485 0.1501 0.0000 0.0861 ? ? ? ? ? ? 3 IDO B # _database_PDB_remark.id 1 _database_PDB_remark.text 'THE ANISOTROPIC U VALUES ARE MULTIPLIED BY 10^4' # 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 G 2 2 2 G G A B 1 1 +C 1 3 3 +C +C B B 1 2 G 2 4 4 G G B # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment 'ALL ATOMS' TR isotropic 'ALL IODINE ATOMS' TR anisotropic 'ALL WATERS' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'ALL IODINE ATOMS' fix 'ALL WATERS' fix # _struct_site_keywords.site_id 1 _struct_site_keywords.text INTERCALATION #