data_DRB008 # _entry.id DRB008 # _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 DRB008 _database.code_CSD PFCYGU10 # loop_ _database_2.database_id _database_2.database_code NDB DRB008 RCSB DRB008 # 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 'Berman, H.M.' 'Stallings, W.' 'Carrell, H.L.' 'Glusker, J.P.' 'Neidle, S.' 'Taylor, G.' 'Achari, A.' # 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 ;Molecular and Crystal Structure of an Intercalation Complex: Proflavin- Cytidylyl-(3',5')-Guanosine ; Biopolymers 18 2405 2429 1979 BIPMAA US 0006-3525 0161 ? 1 ;Structure of a Dinucleoside Phosphate-Drug Complex as a Model for Nucleic Acid- Drug Interaction ; Nature 269 304 307 1977 NATUAS UK 0028-0836 0006 ? # loop_ _citation_author.citation_id _citation_author.name primary 'Berman, H.M.' primary 'Stallings, W.' primary 'Carrell, H.L.' primary 'Glusker, J.P.' primary 'Neidle, S.' primary 'Taylor, G.' primary 'Achari, A.' 1 'Berman, H.M.' 1 'Stallings, W.' 1 'Carrell, H.L.' 1 'Glusker, J.P.' 1 'Neidle, S.' 1 'Taylor, G.' 1 'Achari, A.' # _cell.entry_id DRB008 _cell.length_a 29.531 _cell.length_b 12.951 _cell.length_c 16.901 _cell.angle_alpha 90.00 _cell.angle_beta 121.96 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id DRB008 _symmetry.space_group_name_H-M 'C 1 2 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 man ;RNA (5'-R(*CP*G)-3') ; 605.434 1 ? 2 non-polymer syn PROFLAVINE 210.258 2 ? 3 non-polymer syn 'SULFATE ION' 96.058 1 ? 4 water nat water 18.015 12 ? # _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 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 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 DRB008 _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas 1.4200 _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 ? # 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 'NH4 SULFATE' 4 5 6 # _diffrn.id 1 _diffrn.ambient_temp ? _diffrn.ambient_temp_details 'ROOM TEMPERATURE' _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector DIFFRACTOMETER _diffrn_detector.type 'HILGER-WATTS Y290' _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 DRB008 2.000 ? ? 0.850 4768 ? ? ? ? ? ? ? ? DRB008 ? ? ? ? 4115 ? ? ? ? ? ? ? ? # _computing.entry_id DRB008 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method '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 DRB008 4115 ? 2.000 ? ? ? ? ? 0.850 ? 0.1020000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRB008 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 56 _refine_hist.pdbx_number_atoms_ligand 42 _refine_hist.number_atoms_solvent 12 _refine_hist.number_atoms_total 110 _refine_hist.d_res_high 0.850 _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 DRB008 _struct.title ;MOLECULAR AND CRYSTAL STRUCTURE OF AN INTERCALATION COMPLEX: PROFLAVIN-CYTIDYLYL-(3',5')-GUANOSINE ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DRB008 _struct_keywords.pdbx_keywords RNA _struct_keywords.text 'RIGHT HANDED RNA, DOUBLE 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 ? I 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 A 2_555 ? -x,y,-z 1 C 1_555 ? x,y,z 1 C 2_555 ? -x,y,-z 1 E 1_555 ? x,y,z 1 E 2_555 ? -x,y,-z 1 G 1_555 ? x,y,z 1 G 2_555 ? -x,y,-z 1 I 1_555 ? x,y,z 1 I 2_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 C 1 O2 ? ? ? 1_555 A G 2 N2 ? ? A C 1 A G 2 2_555 ? ? ? ? ? ? WATSON-CRICK hydrog2 hydrog ? A C 1 N3 ? ? ? 1_555 A G 2 N1 ? ? A C 1 A G 2 2_555 ? ? ? ? ? ? WATSON-CRICK hydrog3 hydrog ? A C 1 N4 ? ? ? 1_555 A G 2 O6 ? ? A C 1 A G 2 2_555 ? ? ? ? ? ? WATSON-CRICK hydrog4 hydrog ? A G 2 N2 ? ? ? 1_555 A C 1 O2 ? ? A G 2 A C 1 2_555 ? ? ? ? ? ? WATSON-CRICK hydrog5 hydrog ? A G 2 N1 ? ? ? 1_555 A C 1 N3 ? ? A G 2 A C 1 2_555 ? ? ? ? ? ? WATSON-CRICK hydrog6 hydrog ? A G 2 O6 ? ? ? 1_555 A C 1 N4 ? ? A G 2 A C 1 2_555 ? ? ? ? ? ? WATSON-CRICK # _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 DRB008 _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 DRB008 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.033863 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.021127 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.077214 _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] 0.069739 _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 ? # loop_ _atom_type.symbol O C N H 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* . C A 1 1 ? 8.224 -3.212 2.258 1.00 10.00 ? ? ? ? ? 1 C A O5* 1 ATOM 2 C C5* . C A 1 1 ? 8.827 -2.094 2.475 1.00 10.00 ? ? ? ? ? 1 C A C5* 1 ATOM 3 C C4* . C A 1 1 ? 8.144 -0.939 2.032 1.00 10.00 ? ? ? ? ? 1 C A C4* 1 ATOM 4 O O4* . C A 1 1 ? 7.759 -1.010 0.614 1.00 10.00 ? ? ? ? ? 1 C A O4* 1 ATOM 5 C C3* . C A 1 1 ? 6.860 -0.574 2.689 1.00 10.00 ? ? ? ? ? 1 C A C3* 1 ATOM 6 O O3* . C A 1 1 ? 7.132 -0.021 3.989 1.00 10.00 ? ? ? ? ? 1 C A O3* 1 ATOM 7 C C2* . C A 1 1 ? 6.199 0.418 1.712 1.00 10.00 ? ? ? ? ? 1 C A C2* 1 ATOM 8 O O2* . C A 1 1 ? 6.820 1.620 1.815 1.00 10.00 ? ? ? ? ? 1 C A O2* 1 ATOM 9 C C1* . C A 1 1 ? 6.570 -0.278 0.399 1.00 10.00 ? ? ? ? ? 1 C A C1* 1 ATOM 10 N N1 . C A 1 1 ? 5.493 -1.221 -0.100 1.00 10.00 ? ? ? ? ? 1 C A N1 1 ATOM 11 C C2 . C A 1 1 ? 4.461 -0.598 -0.793 1.00 10.00 ? ? ? ? ? 1 C A C2 1 ATOM 12 O O2 . C A 1 1 ? 4.390 0.618 -0.865 1.00 10.00 ? ? ? ? ? 1 C A O2 1 ATOM 13 N N3 . C A 1 1 ? 3.535 -1.449 -1.345 1.00 10.00 ? ? ? ? ? 1 C A N3 1 ATOM 14 C C4 . C A 1 1 ? 3.643 -2.726 -1.239 1.00 10.00 ? ? ? ? ? 1 C A C4 1 ATOM 15 N N4 . C A 1 1 ? 2.755 -3.529 -1.812 1.00 10.00 ? ? ? ? ? 1 C A N4 1 ATOM 16 C C5 . C A 1 1 ? 4.694 -3.362 -0.472 1.00 10.00 ? ? ? ? ? 1 C A C5 1 ATOM 17 C C6 . C A 1 1 ? 5.579 -2.524 0.046 1.00 10.00 ? ? ? ? ? 1 C A C6 1 ATOM 18 H 1H6 . C A 1 1 ? 9.007 -2.007 3.456 1.00 10.00 ? ? ? ? ? 1 C A 1H6 1 ATOM 19 H 2H6 . C A 1 1 ? 9.712 -2.124 1.993 1.00 10.00 ? ? ? ? ? 1 C A 2H6 1 ATOM 20 H H9 . C A 1 1 ? 6.959 -1.347 1.721 1.00 10.00 ? ? ? ? ? 1 C A H9 1 ATOM 21 H H7 . C A 1 1 ? 8.834 -0.259 2.266 1.00 10.00 ? ? ? ? ? 1 C A H7 1 ATOM 22 H 3H1 . C A 1 1 ? 6.685 0.427 -0.301 1.00 10.00 ? ? ? ? ? 1 C A 3H1 1 ATOM 23 H 1H1 . C A 1 1 ? 5.234 0.596 1.835 1.00 10.00 ? ? ? ? ? 1 C A 1H1 1 ATOM 24 H 1H2 . C A 1 1 ? 6.355 -2.901 0.559 1.00 10.00 ? ? ? ? ? 1 C A 1H2 1 ATOM 25 H 0H2 . C A 1 1 ? 4.754 -4.352 -0.330 1.00 10.00 ? ? ? ? ? 1 C A 0H2 1 ATOM 26 P P . G A 1 2 ? 6.055 -0.039 5.162 1.00 10.00 ? ? ? ? ? 2 G A P 1 ATOM 27 O O1P . G A 1 2 ? 6.770 0.505 6.335 1.00 10.00 ? ? ? ? ? 2 G A O1P 1 ATOM 28 O O2P . G A 1 2 ? 5.404 -1.373 5.198 1.00 10.00 ? ? ? ? ? 2 G A O2P 1 ATOM 29 O O5* . G A 1 2 ? 4.922 0.958 4.677 1.00 10.00 ? ? ? ? ? 2 G A O5* 1 ATOM 30 C C5* . G A 1 2 ? 5.121 2.409 4.672 1.00 10.00 ? ? ? ? ? 2 G A C5* 1 ATOM 31 C C4* . G A 1 2 ? 4.058 3.082 5.414 1.00 10.00 ? ? ? ? ? 2 G A C4* 1 ATOM 32 O O4* . G A 1 2 ? 2.780 2.911 4.726 1.00 10.00 ? ? ? ? ? 2 G A O4* 1 ATOM 33 C C3* . G A 1 2 ? 3.795 2.611 6.825 1.00 10.00 ? ? ? ? ? 2 G A C3* 1 ATOM 34 O O3* . G A 1 2 ? 4.703 3.089 7.783 1.00 10.00 ? ? ? ? ? 2 G A O3* 1 ATOM 35 C C2* . G A 1 2 ? 2.344 2.990 7.035 1.00 10.00 ? ? ? ? ? 2 G A C2* 1 ATOM 36 O O2* . G A 1 2 ? 2.266 4.385 7.287 1.00 10.00 ? ? ? ? ? 2 G A O2* 1 ATOM 37 C C1* . G A 1 2 ? 1.743 2.693 5.645 1.00 10.00 ? ? ? ? ? 2 G A C1* 1 ATOM 38 N N9 . G A 1 2 ? 1.170 1.379 5.509 1.00 10.00 ? ? ? ? ? 2 G A N9 1 ATOM 39 C C8 . G A 1 2 ? 1.573 0.210 6.084 1.00 10.00 ? ? ? ? ? 2 G A C8 1 ATOM 40 N N7 . G A 1 2 ? 0.935 -0.837 5.654 1.00 10.00 ? ? ? ? ? 2 G A N7 1 ATOM 41 C C5 . G A 1 2 ? 0.059 -0.351 4.729 1.00 10.00 ? ? ? ? ? 2 G A C5 1 ATOM 42 C C6 . G A 1 2 ? -0.860 -1.021 3.920 1.00 10.00 ? ? ? ? ? 2 G A C6 1 ATOM 43 O O6 . G A 1 2 ? -1.069 -2.217 3.843 1.00 10.00 ? ? ? ? ? 2 G A O6 1 ATOM 44 N N1 . G A 1 2 ? -1.579 -0.130 3.103 1.00 10.00 ? ? ? ? ? 2 G A N1 1 ATOM 45 C C2 . G A 1 2 ? -1.391 1.214 3.071 1.00 10.00 ? ? ? ? ? 2 G A C2 1 ATOM 46 N N2 . G A 1 2 ? -2.197 1.896 2.220 1.00 10.00 ? ? ? ? ? 2 G A N2 1 ATOM 47 N N3 . G A 1 2 ? -0.489 1.836 3.808 1.00 10.00 ? ? ? ? ? 2 G A N3 1 ATOM 48 C C4 . G A 1 2 ? 0.183 1.018 4.639 1.00 10.00 ? ? ? ? ? 2 G A C4 1 ATOM 49 H H8 . G A 1 2 ? 3.930 1.632 6.954 1.00 10.00 ? ? ? ? ? 2 G A H8 1 ATOM 50 H H6 . G A 1 2 ? 4.397 4.028 5.449 1.00 10.00 ? ? ? ? ? 2 G A H6 1 ATOM 51 H 1H5 . G A 1 2 ? 5.116 2.733 3.728 1.00 10.00 ? ? ? ? ? 2 G A 1H5 1 ATOM 52 H 2H5 . G A 1 2 ? 5.999 2.616 5.105 1.00 10.00 ? ? ? ? ? 2 G A 2H5 1 ATOM 53 H 0H1 . G A 1 2 ? 1.905 2.512 7.786 1.00 10.00 ? ? ? ? ? 2 G A 0H1 1 ATOM 54 H 2H1 . G A 1 2 ? 0.983 3.303 5.478 1.00 10.00 ? ? ? ? ? 2 G A 2H1 1 ATOM 55 H 4H1 . G A 1 2 ? 2.304 0.168 6.768 1.00 10.00 ? ? ? ? ? 2 G A 4H1 1 ATOM 56 H 9H1 . G A 1 2 ? -2.265 -0.518 2.495 1.00 10.00 ? ? ? ? ? 2 G A 9H1 1 HETATM 57 C C1 . PF C 2 . ? -1.881 0.265 -1.790 1.00 10.00 ? ? ? ? ? 3 PF A C1 1 HETATM 58 C C2 . PF C 2 . ? -2.664 -0.545 -2.537 1.00 10.00 ? ? ? ? ? 3 PF A C2 1 HETATM 59 C C3 . PF C 2 . ? -2.681 -1.917 -2.485 1.00 10.00 ? ? ? ? ? 3 PF A C3 1 HETATM 60 C C4 . PF C 2 . ? -1.774 -2.572 -1.610 1.00 10.00 ? ? ? ? ? 3 PF A C4 1 HETATM 61 C C9 . PF C 2 . ? 0.000 0.228 0.000 1.00 10.00 ? ? ? ? ? 3 PF A C9 1 HETATM 62 N N10 . PF C 2 . ? 0.000 -2.418 0.000 1.00 10.00 ? ? ? ? ? 3 PF A N10 1 HETATM 63 C C11 . PF C 2 . ? -0.896 -1.794 -0.817 1.00 10.00 ? ? ? ? ? 3 PF A C11 1 HETATM 64 C C13 . PF C 2 . ? -0.891 -0.324 -0.816 1.00 10.00 ? ? ? ? ? 3 PF A C13 1 HETATM 65 N N15 . PF C 2 . ? -3.513 -2.601 -3.221 1.00 10.00 ? ? ? ? ? 3 PF A N15 1 HETATM 66 H H1 . PF C 2 . ? -1.949 1.256 -1.893 1.00 10.00 ? ? ? ? ? 3 PF A H1 1 HETATM 67 H H2 . PF C 2 . ? -3.262 -0.104 -3.198 1.00 10.00 ? ? ? ? ? 3 PF A H2 1 HETATM 68 H H4 . PF C 2 . ? -1.742 -3.574 -1.563 1.00 10.00 ? ? ? ? ? 3 PF A H4 1 HETATM 69 H H9 . PF C 2 . ? 0.000 1.230 0.000 1.00 10.00 ? ? ? ? ? 3 PF A H9 1 HETATM 70 H H10 . PF C 2 . ? 0.000 -3.419 0.000 1.00 10.00 ? ? ? ? ? 3 PF A H10 1 HETATM 71 C C1 . PF E 2 . ? 3.044 2.932 -6.139 1.00 10.00 ? ? ? ? ? 4 PF A C1 1 HETATM 72 C C2 . PF E 2 . ? 2.142 3.178 -6.993 1.00 10.00 ? ? ? ? ? 4 PF A C2 1 HETATM 73 C C3 . PF E 2 . ? 1.531 2.110 -7.727 1.00 10.00 ? ? ? ? ? 4 PF A C3 1 HETATM 74 C C4 . PF E 2 . ? 1.826 0.781 -7.386 1.00 10.00 ? ? ? ? ? 4 PF A C4 1 HETATM 75 C C5 . PF E 2 . ? 4.482 -2.373 -4.979 1.00 10.00 ? ? ? ? ? 4 PF A C5 1 HETATM 76 C C6 . PF E 2 . ? 5.540 -2.664 -4.094 1.00 10.00 ? ? ? ? ? 4 PF A C6 1 HETATM 77 C C7 . PF E 2 . ? 6.269 -1.599 -3.516 1.00 10.00 ? ? ? ? ? 4 PF A C7 1 HETATM 78 C C8 . PF E 2 . ? 5.903 -0.293 -3.730 1.00 10.00 ? ? ? ? ? 4 PF A C8 1 HETATM 79 C C9 . PF E 2 . ? 4.473 1.330 -4.864 1.00 10.00 ? ? ? ? ? 4 PF A C9 1 HETATM 80 N N10 . PF E 2 . ? 3.140 -0.690 -6.113 1.00 10.00 ? ? ? ? ? 4 PF A N10 1 HETATM 81 C C11 . PF E 2 . ? 2.770 0.569 -6.414 1.00 10.00 ? ? ? ? ? 4 PF A C11 1 HETATM 82 C C12 . PF E 2 . ? 4.865 0.025 -4.574 1.00 10.00 ? ? ? ? ? 4 PF A C12 1 HETATM 83 C C13 . PF E 2 . ? 3.411 1.671 -5.774 1.00 10.00 ? ? ? ? ? 4 PF A C13 1 HETATM 84 C C14 . PF E 2 . ? 4.149 -1.058 -5.217 1.00 10.00 ? ? ? ? ? 4 PF A C14 1 HETATM 85 N N15 . PF E 2 . ? 0.612 2.356 -8.796 1.00 10.00 ? ? ? ? ? 4 PF A N15 1 HETATM 86 N N16 . PF E 2 . ? 5.877 -3.951 -3.834 1.00 10.00 ? ? ? ? ? 4 PF A N16 1 HETATM 87 H H1 . PF E 2 . ? 3.502 3.704 -5.707 1.00 10.00 ? ? ? ? ? 4 PF A H1 1 HETATM 88 H H2 . PF E 2 . ? 1.874 4.118 -7.170 1.00 10.00 ? ? ? ? ? 4 PF A H2 1 HETATM 89 H H4 . PF E 2 . ? 1.379 0.013 -7.843 1.00 10.00 ? ? ? ? ? 4 PF A H4 1 HETATM 90 H H7 . PF E 2 . ? 7.061 -1.800 -2.940 1.00 10.00 ? ? ? ? ? 4 PF A H7 1 HETATM 91 H H8 . PF E 2 . ? 6.410 0.440 -3.269 1.00 10.00 ? ? ? ? ? 4 PF A H8 1 HETATM 92 H H9 . PF E 2 . ? 4.970 2.085 -4.416 1.00 10.00 ? ? ? ? ? 4 PF A H9 1 HETATM 93 H H10 . PF E 2 . ? 2.650 -1.438 -6.567 1.00 10.00 ? ? ? ? ? 4 PF A H10 1 HETATM 94 S S . SO4 G 3 . ? 1.120 6.760 0.883 0.50 10.00 ? ? ? ? ? 5 SO4 A S 1 HETATM 95 O O1 . SO4 G 3 . ? 0.483 5.416 0.826 0.50 10.00 ? ? ? ? ? 5 SO4 A O1 1 HETATM 96 O O2 . SO4 G 3 . ? 0.092 7.752 0.467 0.50 10.00 ? ? ? ? ? 5 SO4 A O2 1 HETATM 97 O O3 . SO4 G 3 . ? 1.659 7.041 2.197 0.50 10.00 ? ? ? ? ? 5 SO4 A O3 1 HETATM 98 O O4 . SO4 G 3 . ? 2.277 6.776 -0.123 0.50 10.00 ? ? ? ? ? 5 SO4 A O4 1 HETATM 99 O O . HOH I 4 . ? 1.746 -2.914 -7.195 1.00 10.00 ? ? ? ? ? 6 HOH A O 1 HETATM 100 O O . HOH I 4 . ? 4.846 2.957 0.407 1.00 10.00 ? ? ? ? ? 7 HOH A O 1 HETATM 101 O O . HOH I 4 . ? 3.513 -0.095 9.246 1.00 10.00 ? ? ? ? ? 8 HOH A O 1 HETATM 102 O O . HOH I 4 . ? 13.537 0.080 5.381 1.00 10.00 ? ? ? ? ? 9 HOH A O 1 HETATM 103 O O . HOH I 4 . ? 2.745 3.849 1.914 1.00 10.00 ? ? ? ? ? 10 HOH A O 1 HETATM 104 O O . HOH I 4 . ? 5.554 1.908 10.291 1.00 10.00 ? ? ? ? ? 11 HOH A O 1 HETATM 105 O O . HOH I 4 . ? -0.094 4.681 3.681 1.00 10.00 ? ? ? ? ? 12 HOH A O 1 HETATM 106 O O . HOH I 4 . ? 5.046 6.170 1.435 1.00 10.00 ? ? ? ? ? 13 HOH A O 1 HETATM 107 O O . HOH I 4 . ? 9.554 0.300 6.015 1.00 10.00 ? ? ? ? ? 14 HOH A O 1 HETATM 108 O O . HOH I 4 . ? 4.779 7.035 4.088 1.00 10.00 ? ? ? ? ? 15 HOH A O 1 HETATM 109 O O . HOH I 4 . ? 11.067 0.150 4.148 1.00 10.00 ? ? ? ? ? 16 HOH A O 1 HETATM 110 O O . HOH I 4 . ? 11.958 12.758 1.802 1.00 10.00 ? ? ? ? ? 17 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 ? # 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 # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment 'ALL ATOMS' TR anisotropic 'ALL WATERS' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'ALL WATERS' fix # _struct_site_keywords.site_id 1 _struct_site_keywords.text INTERCALATION/STACKING #