data_DDB012 # _entry.id DDB012 # _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 DDB012 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB DDB012 RCSB DDB012 # 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 'Vijay-Kumar, S.' 'Sakore, T.D.' 'Sobell, H.M.' # _citation.id primary _citation.title ;Structure of a Novel Drug-Nucleic Acid Crystalline Complex: 1,10-Phenanthroline-Platinum(II) Ethylenediamine-5'-Phosphoryl-Thymidylyl(3'-5') Deoxyadenosine ; _citation.journal_abbrev J.Biomol.Struct.Dyn. _citation.journal_volume 2 _citation.page_first 333 _citation.page_last 344 _citation.year 1984 _citation.journal_id_ASTM JBSDD6 _citation.country US _citation.journal_id_ISSN 0739-1102 _citation.journal_id_CSD 0646 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Vijay-Kumar, S.' primary 'Sakore, T.D.' primary 'Sobell, H.M.' # _cell.entry_id DDB012 _cell.length_a 10.200 _cell.length_b 24.740 _cell.length_c 21.060 _cell.angle_alpha 90.00 _cell.angle_beta 94.60 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id DDB012 _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 ;DNA (5'-D(*TP*A)-3') ; 588.447 2 ? 2 non-polymer syn 1,10-PHENANTHROLINE-PLATINUM(II)ETHYLENE 433.381 1 ? 3 non-polymer syn 'AMMONIUM ION' 18.038 2 ? 4 water nat water 18.015 24 ? # _entity_poly.entity_id 1 _entity_poly.type polydeoxyribonucleotide _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 T 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 T 'DNA linking' y 'THYMIDINE-5'-MONOPHOSPHATE' ? 'C10 H15 N2 O8 P1' 322.211 A 'RNA linking' y 'ADENOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O7 P1' 347.224 PT2 non-polymer . 1,10-PHENANTHROLINE-PLATINUM(II)ETHYLENE ? 'C14 H14 N4 PT1 2+' 433.381 NH4 non-polymer . 'AMMONIUM ION' ? 'H4 N1 1+' 18.038 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DDB012 _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 ? _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 1 3 2 WATER 7 8 9 1 4 2 MPD 10 11 12 # _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 '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 DDB012 ? ? ? 1.100 4244 ? ? ? ? ? ? ? ? DDB012 2.500 ? ? ? 2369 ? ? ? ? ? ? ? ? # _computing.entry_id DDB012 _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 DDB012 2367 ? 2.500 ? ? ? ? ? 1.100 ? 0.1280000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB012 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB012 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB012 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB012 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 84 _refine_hist.pdbx_number_atoms_ligand 21 _refine_hist.number_atoms_solvent 24 _refine_hist.number_atoms_total 129 _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 DDB012 _struct.title ;STRUCTURE OF A NOVEL DRUG-NUCLEIC ACID CRYSTALLINE COMPLEX: 1,10-PHENANTHROLINE-PLATINUM(II) ETHYLENEDIAMINE-5'-PHOSPHORYL-THYMIDYLYL(3'-5') DEOXYADENOSINE ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DDB012 _struct_keywords.pdbx_keywords DNA _struct_keywords.text 'U-DNA, 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 1 ? C N 2 ? D N 3 ? E N 3 ? F 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 # 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 T 1 N3 ? ? ? 1_555 B A 2 N1 ? ? A T 1 B A 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog2 hydrog ? A T 1 O4 ? ? ? 1_555 B A 2 N6 ? ? A T 1 B A 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog3 hydrog ? A A 2 N1 ? ? ? 1_555 B T 1 N3 ? ? A A 2 B T 3 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog4 hydrog ? A A 2 N6 ? ? ? 1_555 B T 1 O4 ? ? A A 2 B T 3 1_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 DDB012 _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 DDB012 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.098039 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.007888 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.040420 _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] 0.047637 _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 P C N PT # 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 O3P . T A 1 1 ? 3.186 14.844 13.855 1.00 1.00 ? ? ? ? ? 1 T A O3P 1 ATOM 2 P P . T A 1 1 ? 3.996 14.468 12.757 1.00 9.30 ? ? ? ? ? 1 T A P 1 ATOM 3 O O1P . T A 1 1 ? 5.219 14.844 13.330 1.00 9.80 ? ? ? ? ? 1 T A O1P 1 ATOM 4 O O2P . T A 1 1 ? 3.531 15.660 11.892 1.00 9.00 ? ? ? ? ? 1 T A O2P 1 ATOM 5 O O5* . T A 1 1 ? 4.089 12.927 12.247 1.00 5.00 ? ? ? ? ? 1 T A O5* 1 ATOM 6 C C5* . T A 1 1 ? 3.277 12.152 11.506 1.00 6.60 ? ? ? ? ? 1 T A C5* 1 ATOM 7 C C4* . T A 1 1 ? 4.091 11.648 10.507 1.00 5.00 ? ? ? ? ? 1 T A C4* 1 ATOM 8 O O4* . T A 1 1 ? 4.140 12.392 9.333 1.00 5.20 ? ? ? ? ? 1 T A O4* 1 ATOM 9 C C3* . T A 1 1 ? 5.447 11.175 10.714 1.00 6.00 ? ? ? ? ? 1 T A C3* 1 ATOM 10 O O3* . T A 1 1 ? 5.783 9.938 10.024 1.00 2.80 ? ? ? ? ? 1 T A O3* 1 ATOM 11 C C2* . T A 1 1 ? 6.277 12.249 10.080 1.00 7.00 ? ? ? ? ? 1 T A C2* 1 ATOM 12 C C1* . T A 1 1 ? 5.482 12.593 8.871 1.00 0.20 ? ? ? ? ? 1 T A C1* 1 ATOM 13 N N1 . T A 1 1 ? 5.494 14.020 8.370 1.00 5.00 ? ? ? ? ? 1 T A N1 1 ATOM 14 C C2 . T A 1 1 ? 5.549 14.263 7.011 1.00 3.70 ? ? ? ? ? 1 T A C2 1 ATOM 15 O O2 . T A 1 1 ? 5.578 13.337 6.251 1.00 8.10 ? ? ? ? ? 1 T A O2 1 ATOM 16 N N3 . T A 1 1 ? 5.597 15.522 6.585 1.00 5.40 ? ? ? ? ? 1 T A N3 1 ATOM 17 C C4 . T A 1 1 ? 5.603 16.593 7.431 1.00 5.80 ? ? ? ? ? 1 T A C4 1 ATOM 18 O O4 . T A 1 1 ? 5.589 17.652 6.797 1.00 7.70 ? ? ? ? ? 1 T A O4 1 ATOM 19 C C5 . T A 1 1 ? 5.500 16.358 8.815 1.00 5.90 ? ? ? ? ? 1 T A C5 1 ATOM 20 C C5M . T A 1 1 ? 5.500 17.350 9.856 1.00 10.00 ? ? ? ? ? 1 T A C5M 1 ATOM 21 C C6 . T A 1 1 ? 5.482 15.079 9.255 1.00 7.20 ? ? ? ? ? 1 T A C6 1 ATOM 22 P P . A A 1 2 ? 5.558 8.431 10.609 1.00 5.90 ? ? ? ? ? 2 A A P 1 ATOM 23 O O1P . A A 1 2 ? 6.126 7.543 9.644 1.00 4.20 ? ? ? ? ? 2 A A O1P 1 ATOM 24 O O2P . A A 1 2 ? 4.481 8.605 11.493 1.00 4.90 ? ? ? ? ? 2 A A O2P 1 ATOM 25 O O5* . A A 1 2 ? 6.698 8.431 11.835 1.00 4.40 ? ? ? ? ? 2 A A O5* 1 ATOM 26 C C5* . A A 1 2 ? 8.110 8.431 11.651 1.00 8.40 ? ? ? ? ? 2 A A C5* 1 ATOM 27 C C4* . A A 1 2 ? 8.839 8.906 12.715 1.00 4.60 ? ? ? ? ? 2 A A C4* 1 ATOM 28 O O4* . A A 1 2 ? 8.741 7.793 13.624 1.00 1.50 ? ? ? ? ? 2 A A O4* 1 ATOM 29 C C3* . A A 1 2 ? 10.325 9.030 12.402 1.00 9.80 ? ? ? ? ? 2 A A C3* 1 ATOM 30 O O3* . A A 1 2 ? 10.480 9.263 11.044 1.00 1.00 ? ? ? ? ? 2 A A O3* 1 ATOM 31 C C2* . A A 1 2 ? 10.983 7.909 13.089 1.00 9.20 ? ? ? ? ? 2 A A C2* 1 ATOM 32 C C1* . A A 1 2 ? 9.982 7.471 14.117 1.00 3.00 ? ? ? ? ? 2 A A C1* 1 ATOM 33 N N9 . A A 1 2 ? 9.916 5.918 14.107 1.00 5.40 ? ? ? ? ? 2 A A N9 1 ATOM 34 C C8 . A A 1 2 ? 9.962 5.378 15.314 1.00 5.50 ? ? ? ? ? 2 A A C8 1 ATOM 35 N N7 . A A 1 2 ? 9.948 4.067 15.247 1.00 5.20 ? ? ? ? ? 2 A A N7 1 ATOM 36 C C5 . A A 1 2 ? 9.848 3.830 13.907 1.00 4.40 ? ? ? ? ? 2 A A C5 1 ATOM 37 C C6 . A A 1 2 ? 9.743 2.744 13.122 1.00 4.80 ? ? ? ? ? 2 A A C6 1 ATOM 38 N N6 . A A 1 2 ? 9.772 1.539 13.592 1.00 7.30 ? ? ? ? ? 2 A A N6 1 ATOM 39 N N1 . A A 1 2 ? 9.571 2.882 11.781 1.00 9.50 ? ? ? ? ? 2 A A N1 1 ATOM 40 C C2 . A A 1 2 ? 9.627 4.137 11.275 1.00 5.80 ? ? ? ? ? 2 A A C2 1 ATOM 41 N N3 . A A 1 2 ? 9.678 5.220 11.970 1.00 10.00 ? ? ? ? ? 2 A A N3 1 ATOM 42 C C4 . A A 1 2 ? 9.795 5.044 13.278 1.00 5.30 ? ? ? ? ? 2 A A C4 1 ATOM 43 O O3P . T B 1 1 ? -0.812 12.246 -2.582 1.00 2.90 ? ? ? ? ? 3 T B O3P 1 ATOM 44 P P . T B 1 1 ? 0.403 11.974 -2.099 1.00 5.20 ? ? ? ? ? 3 T B P 1 ATOM 45 O O1P . T B 1 1 ? 1.028 13.236 -1.364 1.00 10.00 ? ? ? ? ? 3 T B O1P 1 ATOM 46 O O2P . T B 1 1 ? 1.613 11.257 -2.519 1.00 0.70 ? ? ? ? ? 3 T B O2P 1 ATOM 47 O O5* . T B 1 1 ? 0.098 11.007 -0.964 1.00 7.20 ? ? ? ? ? 3 T B O5* 1 ATOM 48 C C5* . T B 1 1 ? 1.048 10.341 -0.147 1.00 4.30 ? ? ? ? ? 3 T B C5* 1 ATOM 49 C C4* . T B 1 1 ? 0.416 9.896 1.138 1.00 7.90 ? ? ? ? ? 3 T B C4* 1 ATOM 50 O O4* . T B 1 1 ? 0.259 11.096 1.973 1.00 1.60 ? ? ? ? ? 3 T B O4* 1 ATOM 51 C C3* . T B 1 1 ? -1.008 9.344 0.970 1.00 7.80 ? ? ? ? ? 3 T B C3* 1 ATOM 52 O O3* . T B 1 1 ? -1.218 8.476 2.030 1.00 4.80 ? ? ? ? ? 3 T B O3* 1 ATOM 53 C C2* . T B 1 1 ? -1.870 10.544 1.404 1.00 7.90 ? ? ? ? ? 3 T B C2* 1 ATOM 54 C C1* . T B 1 1 ? -1.104 11.489 2.313 1.00 9.40 ? ? ? ? ? 3 T B C1* 1 ATOM 55 N N1 . T B 1 1 ? -1.219 12.890 2.040 1.00 4.10 ? ? ? ? ? 3 T B N1 1 ATOM 56 C C2 . T B 1 1 ? -1.334 13.392 3.289 1.00 3.50 ? ? ? ? ? 3 T B C2 1 ATOM 57 O O2 . T B 1 1 ? -1.388 12.828 4.408 1.00 8.00 ? ? ? ? ? 3 T B O2 1 ATOM 58 N N3 . T B 1 1 ? -1.528 14.743 3.365 1.00 5.00 ? ? ? ? ? 3 T B N3 1 ATOM 59 C C4 . T B 1 1 ? -1.563 15.547 2.223 1.00 4.00 ? ? ? ? ? 3 T B C4 1 ATOM 60 O O4 . T B 1 1 ? -1.577 16.811 2.414 1.00 8.10 ? ? ? ? ? 3 T B O4 1 ATOM 61 C C5 . T B 1 1 ? -1.422 14.921 0.995 1.00 6.30 ? ? ? ? ? 3 T B C5 1 ATOM 62 C C5M . T B 1 1 ? -1.414 15.586 -0.298 1.00 7.30 ? ? ? ? ? 3 T B C5M 1 ATOM 63 C C6 . T B 1 1 ? -1.093 13.577 0.976 1.00 6.00 ? ? ? ? ? 3 T B C6 1 ATOM 64 P P . A B 1 2 ? -0.799 6.875 1.904 1.00 5.50 ? ? ? ? ? 4 A B P 1 ATOM 65 O O1P . A B 1 2 ? -1.181 6.383 3.180 1.00 5.60 ? ? ? ? ? 4 A B O1P 1 ATOM 66 O O2P . A B 1 2 ? 0.412 6.742 1.218 1.00 1.60 ? ? ? ? ? 4 A B O2P 1 ATOM 67 O O5* . A B 1 2 ? -1.929 6.237 0.945 1.00 3.70 ? ? ? ? ? 4 A B O5* 1 ATOM 68 C C5* . A B 1 2 ? -3.397 6.183 1.209 1.00 6.00 ? ? ? ? ? 4 A B C5* 1 ATOM 69 C C4* . A B 1 2 ? -4.194 7.125 0.309 1.00 0.20 ? ? ? ? ? 4 A B C4* 1 ATOM 70 O O4* . A B 1 2 ? -4.031 6.583 -0.955 1.00 9.70 ? ? ? ? ? 4 A B O4* 1 ATOM 71 C C3* . A B 1 2 ? -5.526 6.643 0.756 1.00 6.50 ? ? ? ? ? 4 A B C3* 1 ATOM 72 O O3* . A B 1 2 ? -6.073 7.620 1.574 1.00 3.00 ? ? ? ? ? 4 A B O3* 1 ATOM 73 C C2* . A B 1 2 ? -6.249 6.806 -0.552 1.00 0.50 ? ? ? ? ? 4 A B C2* 1 ATOM 74 C C1* . A B 1 2 ? -5.239 6.544 -1.690 1.00 4.20 ? ? ? ? ? 4 A B C1* 1 ATOM 75 N N9 . A B 1 2 ? -5.344 5.126 -2.202 1.00 5.30 ? ? ? ? ? 4 A B N9 1 ATOM 76 C C8 . A B 1 2 ? -5.521 4.990 -3.546 1.00 7.30 ? ? ? ? ? 4 A B C8 1 ATOM 77 N N7 . A B 1 2 ? -5.477 3.671 -3.911 1.00 4.50 ? ? ? ? ? 4 A B N7 1 ATOM 78 C C5 . A B 1 2 ? -5.348 2.944 -2.756 1.00 4.20 ? ? ? ? ? 4 A B C5 1 ATOM 79 C C6 . A B 1 2 ? -5.317 1.581 -2.309 1.00 5.40 ? ? ? ? ? 4 A B C6 1 ATOM 80 N N6 . A B 1 2 ? -5.436 0.638 -3.315 1.00 6.20 ? ? ? ? ? 4 A B N6 1 ATOM 81 N N1 . A B 1 2 ? -5.152 1.284 -0.949 1.00 9.50 ? ? ? ? ? 4 A B N1 1 ATOM 82 C C2 . A B 1 2 ? -5.095 2.261 -0.067 1.00 8.50 ? ? ? ? ? 4 A B C2 1 ATOM 83 N N3 . A B 1 2 ? -5.148 3.570 -0.420 1.00 2.00 ? ? ? ? ? 4 A B N3 1 ATOM 84 C C4 . A B 1 2 ? -5.265 3.852 -1.778 1.00 8.00 ? ? ? ? ? 4 A B C4 1 HETATM 85 PT PT . PT2 C 2 . ? 1.980 18.555 4.419 0.50 9.90 ? ? ? ? ? 5 PT2 ? PT 1 HETATM 86 N N1 . PT2 C 2 . ? 1.887 16.808 3.296 1.00 10.10 ? ? ? ? ? 5 PT2 ? N1 1 HETATM 87 C C2 . PT2 C 2 . ? 1.982 16.662 1.994 1.00 6.10 ? ? ? ? ? 5 PT2 ? C2 1 HETATM 88 C C3 . PT2 C 2 . ? 1.893 15.386 1.427 1.00 8.90 ? ? ? ? ? 5 PT2 ? C3 1 HETATM 89 C C4 . PT2 C 2 . ? 1.930 14.225 2.204 1.00 6.90 ? ? ? ? ? 5 PT2 ? C4 1 HETATM 90 C C5 . PT2 C 2 . ? 2.020 13.280 4.436 1.00 5.20 ? ? ? ? ? 5 PT2 ? C5 1 HETATM 91 C C6 . PT2 C 2 . ? 2.132 13.434 5.806 1.00 4.90 ? ? ? ? ? 5 PT2 ? C6 1 HETATM 92 C C7 . PT2 C 2 . ? 2.225 15.190 7.788 1.00 4.50 ? ? ? ? ? 5 PT2 ? C7 1 HETATM 93 C C8 . PT2 C 2 . ? 2.225 16.566 8.092 1.00 7.40 ? ? ? ? ? 5 PT2 ? C8 1 HETATM 94 C C9 . PT2 C 2 . ? 2.047 17.518 7.011 1.00 5.70 ? ? ? ? ? 5 PT2 ? C9 1 HETATM 95 N N10 . PT2 C 2 . ? 2.047 17.132 5.748 1.00 8.80 ? ? ? ? ? 5 PT2 ? N10 1 HETATM 96 C C11 . PT2 C 2 . ? 1.949 15.698 4.123 1.00 3.60 ? ? ? ? ? 5 PT2 ? C11 1 HETATM 97 C C12 . PT2 C 2 . ? 1.996 14.386 3.579 1.00 3.80 ? ? ? ? ? 5 PT2 ? C12 1 HETATM 98 C C13 . PT2 C 2 . ? 2.138 14.775 6.371 1.00 5.00 ? ? ? ? ? 5 PT2 ? C13 1 HETATM 99 C C14 . PT2 C 2 . ? 1.980 15.843 5.445 1.00 4.40 ? ? ? ? ? 5 PT2 ? C14 1 HETATM 100 N N15 . PT2 C 2 . ? 1.850 20.044 2.998 1.00 4.70 ? ? ? ? ? 5 PT2 ? N15 1 HETATM 101 C C16 . PT2 C 2 . ? 1.517 21.375 3.527 1.00 5.00 ? ? ? ? ? 5 PT2 ? C16 1 HETATM 102 C C17 . PT2 C 2 . ? 2.442 21.511 4.635 1.00 6.40 ? ? ? ? ? 5 PT2 ? C17 1 HETATM 103 N N18 . PT2 C 2 . ? 2.125 20.341 5.538 1.00 9.20 ? ? ? ? ? 5 PT2 ? N18 1 HETATM 104 N N . NH4 D 3 . ? 4.030 7.751 13.947 1.00 3.80 ? ? ? ? ? 6 NH4 ? N 1 HETATM 105 N N . NH4 E 3 . ? 0.667 6.714 -1.539 1.00 3.00 ? ? ? ? ? 7 NH4 ? N 1 HETATM 106 O O . HOH F 4 . ? -0.889 10.960 8.687 0.50 8.70 ? ? ? ? ? 8 HOH ? O 1 HETATM 107 O O . HOH F 4 . ? 10.339 11.284 8.951 0.50 3.70 ? ? ? ? ? 9 HOH ? O 1 HETATM 108 O O . HOH F 4 . ? 9.981 13.174 11.371 1.00 7.50 ? ? ? ? ? 10 HOH ? O 1 HETATM 109 O O . HOH F 4 . ? 1.824 8.199 -3.310 1.00 9.00 ? ? ? ? ? 11 HOH ? O 1 HETATM 110 O O . HOH F 4 . ? 2.057 8.221 9.423 1.00 5.30 ? ? ? ? ? 12 HOH ? O 1 HETATM 111 O O . HOH F 4 . ? 2.430 5.797 3.017 1.00 2.70 ? ? ? ? ? 13 HOH ? O 1 HETATM 112 O O . HOH F 4 . ? 2.379 2.749 4.142 1.00 9.50 ? ? ? ? ? 14 HOH ? O 1 HETATM 113 O O . HOH F 4 . ? 2.010 9.394 4.518 1.00 7.70 ? ? ? ? ? 15 HOH ? O 1 HETATM 114 O O . HOH F 4 . ? 4.219 10.502 6.144 1.00 7.80 ? ? ? ? ? 16 HOH ? O 1 HETATM 115 O O . HOH F 4 . ? 3.625 9.658 19.483 1.00 8.00 ? ? ? ? ? 17 HOH ? O 1 HETATM 116 O O . HOH F 4 . ? -0.696 -1.294 5.750 1.00 6.60 ? ? ? ? ? 18 HOH ? O 1 HETATM 117 O O . HOH F 4 . ? -5.257 10.049 2.975 1.00 9.50 ? ? ? ? ? 19 HOH ? O 1 HETATM 118 O O . HOH F 4 . ? 0.876 6.136 8.376 1.00 9.80 ? ? ? ? ? 20 HOH ? O 1 HETATM 119 O O . HOH F 4 . ? 1.928 12.751 18.580 1.00 6.10 ? ? ? ? ? 21 HOH ? O 1 HETATM 120 O O . HOH F 4 . ? 7.821 1.890 5.806 1.00 6.10 ? ? ? ? ? 22 HOH ? O 1 HETATM 121 O O . HOH F 4 . ? 0.428 16.353 13.217 1.00 7.80 ? ? ? ? ? 23 HOH ? O 1 HETATM 122 O O . HOH F 4 . ? 0.304 1.761 6.556 1.00 9.80 ? ? ? ? ? 24 HOH ? O 1 HETATM 123 O O . HOH F 4 . ? 2.374 5.435 6.457 1.00 9.40 ? ? ? ? ? 25 HOH ? O 1 HETATM 124 O O . HOH F 4 . ? 4.761 6.826 6.854 1.00 9.20 ? ? ? ? ? 26 HOH ? O 1 HETATM 125 O O . HOH F 4 . ? 4.265 8.169 4.656 1.00 8.80 ? ? ? ? ? 27 HOH ? O 1 HETATM 126 O O . HOH F 4 . ? 4.204 4.127 2.779 1.00 9.70 ? ? ? ? ? 28 HOH ? O 1 HETATM 127 O O . HOH F 4 . ? -0.314 7.773 5.924 1.00 9.50 ? ? ? ? ? 29 HOH ? O 1 HETATM 128 O O . HOH F 4 . ? -0.283 3.894 2.026 1.00 9.70 ? ? ? ? ? 30 HOH ? O 1 HETATM 129 O O . HOH F 4 . ? -0.486 10.467 6.008 1.00 9.20 ? ? ? ? ? 31 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 T 1 1 1 T T A A 1 2 A 2 2 2 A A A B 1 1 T 1 3 3 T T B B 1 2 A 2 4 4 A A B # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment 'PLATINIUM ATOMS' TR anisotropic 'AMMONIUM N ATOMS' TR anisotropic 'TWO P ATOMS' TR anisotropic 'ALL OTHER ATOMS' TR isotropic 'ALL WATERS' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'PLATINIUM ATOMS' fix 'AMMONIUM N ATOMS' fix 'TWO P ATOMS' fix 'ALL OTHER ATOMS' fix 'ALL WATERS' fix # _struct_site_keywords.site_id 1 _struct_site_keywords.text STACKING #