data_ZDB020 # _entry.id ZDB020 # _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 ZDB020 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB ZDB020 RCSB ZDB020 # 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 1989-09-18 1989-09-18 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Ramakrishnan, B.' 'Viswamitra, M.A.' # _citation.id primary _citation.title ;Crystal and Molecular Structure of the Ammonium Salt of the Dinucleoside Monophosphate d(CpG) ; _citation.journal_abbrev J.Biomol.Struct.Dyn. _citation.journal_volume 6 _citation.page_first 511 _citation.page_last 523 _citation.year 1988 _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 'Ramakrishnan, B.' primary 'Viswamitra, M.A.' # _cell.entry_id ZDB020 _cell.length_a 12.880 _cell.length_b 17.444 _cell.length_c 27.642 _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 ZDB020 _symmetry.space_group_name_H-M 'P 21 21 21' _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(*CP*G)-3') ; 605.434 2 ? 2 non-polymer syn 'AMMONIUM ION' 18.038 2 ? 3 water nat water 18.015 13 ? # _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 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 NH4 non-polymer . 'AMMONIUM ION' ? 'H4 N1 1+' 18.038 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id ZDB020 _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 253.00 _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 ACETONE 4 5 6 1 3 1 NH4CL 7 8 9 # _diffrn.id 1 _diffrn.ambient_temp 291.00 _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 ? # _diffrn_source.diffrn_id 1 _diffrn_source.source ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # _reflns.entry_id ZDB020 _reflns.observed_criterion_sigma_I 2.000 _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low ? _reflns.d_resolution_high 0.850 _reflns.number_obs 2778 _reflns.number_all 5807 _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 ZDB020 _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 ZDB020 2778 ? 2.000 ? ? ? ? 1.500 0.850 ? 0.1360000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ZDB020 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 76 _refine_hist.pdbx_number_atoms_ligand 2 _refine_hist.number_atoms_solvent 13 _refine_hist.number_atoms_total 91 _refine_hist.d_res_high 0.850 _refine_hist.d_res_low 1.500 # 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 ZDB020 _struct.title ;CRYSTAL AND MOLECULAR STRUCTURE OF THE AMMONIUM SALT OF THE DINUCLEOSIDE MONOPHOSPHATE D(CPG) ; _struct.pdbx_model_details ? # _struct_keywords.entry_id ZDB020 _struct_keywords.pdbx_keywords DNA _struct_keywords.text 'Z-DNA, DOUBLE HELIX' # 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 ? # _struct_biol.id 1 _struct_biol.pdbx_parent_biol_id ? _struct_biol.details ? # loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry _struct_biol_gen.details _struct_biol_gen.pdbx_full_symmetry_operation 1 A 1_555 ? x,y,z 1 B 1_555 ? x,y,z 1 C 1_555 ? x,y,z 1 D 1_555 ? x,y,z 1 E 1_555 ? x,y,z # loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.pdbx_PDB_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.pdbx_ptnr1_label_alt_id _struct_conn.pdbx_ptnr1_PDB_ins_code _struct_conn.pdbx_ptnr1_standard_comp_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.pdbx_ptnr2_label_alt_id _struct_conn.pdbx_ptnr2_PDB_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.pdbx_ptnr3_label_atom_id _struct_conn.pdbx_ptnr3_label_seq_id _struct_conn.pdbx_ptnr3_label_comp_id _struct_conn.pdbx_ptnr3_label_asym_id _struct_conn.pdbx_ptnr3_label_alt_id _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.details hydrog1 hydrog ? A 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 # _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 ? # _database_PDB_matrix.entry_id ZDB020 _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 ZDB020 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.077640 _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] 0.057326 _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] 0.036177 _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 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 ? 6.066 26.829 24.737 1.00 3.90 ? ? ? ? ? 1 C A O5* 1 ATOM 2 C C5* . C A 1 1 ? 7.200 27.195 24.131 1.00 2.80 ? ? ? ? ? 1 C A C5* 1 ATOM 3 C C4* . C A 1 1 ? 7.986 26.096 23.374 1.00 1.80 ? ? ? ? ? 1 C A C4* 1 ATOM 4 O O4* . C A 1 1 ? 8.514 25.207 24.297 1.00 3.20 ? ? ? ? ? 1 C A O4* 1 ATOM 5 C C3* . C A 1 1 ? 7.174 25.224 22.418 1.00 0.70 ? ? ? ? ? 1 C A C3* 1 ATOM 6 O O3* . C A 1 1 ? 7.960 24.781 21.320 1.00 2.20 ? ? ? ? ? 1 C A O3* 1 ATOM 7 C C2* . C A 1 1 ? 6.826 24.108 23.330 1.00 3.00 ? ? ? ? ? 1 C A C2* 1 ATOM 8 C C1* . C A 1 1 ? 8.037 23.933 24.104 1.00 2.80 ? ? ? ? ? 1 C A C1* 1 ATOM 9 N N1 . C A 1 1 ? 7.831 23.270 25.439 1.00 2.20 ? ? ? ? ? 1 C A N1 1 ATOM 10 C C2 . C A 1 1 ? 7.651 21.892 25.536 1.00 1.10 ? ? ? ? ? 1 C A C2 1 ATOM 11 O O2 . C A 1 1 ? 7.599 21.317 24.510 1.00 2.20 ? ? ? ? ? 1 C A O2 1 ATOM 12 N N3 . C A 1 1 ? 7.599 21.282 26.722 1.00 2.10 ? ? ? ? ? 1 C A N3 1 ATOM 13 C C4 . C A 1 1 ? 7.664 21.979 27.863 1.00 2.40 ? ? ? ? ? 1 C A C4 1 ATOM 14 N N4 . C A 1 1 ? 7.651 21.351 29.010 1.00 2.30 ? ? ? ? ? 1 C A N4 1 ATOM 15 C C5 . C A 1 1 ? 7.715 23.445 27.780 1.00 2.50 ? ? ? ? ? 1 C A C5 1 ATOM 16 C C6 . C A 1 1 ? 7.895 24.020 26.592 1.00 2.40 ? ? ? ? ? 1 C A C6 1 ATOM 17 P P . G A 1 2 ? 8.053 25.637 19.971 1.00 2.40 ? ? ? ? ? 2 G A P 1 ATOM 18 O O1P . G A 1 2 ? 6.736 26.375 19.723 1.00 2.80 ? ? ? ? ? 2 G A O1P 1 ATOM 19 O O2P . G A 1 2 ? 8.591 24.718 18.946 1.00 3.90 ? ? ? ? ? 2 G A O2P 1 ATOM 20 O O5* . G A 1 2 ? 9.068 26.759 20.331 1.00 3.00 ? ? ? ? ? 2 G A O5* 1 ATOM 21 C C5* . G A 1 2 ? 10.446 26.410 20.649 1.00 2.70 ? ? ? ? ? 2 G A C5* 1 ATOM 22 C C4* . G A 1 2 ? 11.206 27.509 21.091 1.00 1.80 ? ? ? ? ? 2 G A C4* 1 ATOM 23 O O4* . G A 1 2 ? 10.562 28.163 22.235 1.00 1.60 ? ? ? ? ? 2 G A O4* 1 ATOM 24 C C3* . G A 1 2 ? 12.610 27.265 21.478 1.00 2.70 ? ? ? ? ? 2 G A C3* 1 ATOM 25 O O3* . G A 1 2 ? 13.563 27.265 20.461 1.00 4.40 ? ? ? ? ? 2 G A O3* 1 ATOM 26 C C2* . G A 1 2 ? 12.919 28.329 22.578 1.00 1.20 ? ? ? ? ? 2 G A C2* 1 ATOM 27 C C1* . G A 1 2 ? 11.540 28.556 23.142 1.00 1.90 ? ? ? ? ? 2 G A C1* 1 ATOM 28 N N9 . G A 1 2 ? 11.270 28.172 24.460 1.00 1.70 ? ? ? ? ? 2 G A N9 1 ATOM 29 C C8 . G A 1 2 ? 10.742 28.835 25.519 1.00 1.50 ? ? ? ? ? 2 G A C8 1 ATOM 30 N N7 . G A 1 2 ? 10.497 28.155 26.605 1.00 2.00 ? ? ? ? ? 2 G A N7 1 ATOM 31 C C5 . G A 1 2 ? 10.819 26.881 26.196 1.00 1.80 ? ? ? ? ? 2 G A C5 1 ATOM 32 C C6 . G A 1 2 ? 10.755 25.678 26.943 1.00 2.20 ? ? ? ? ? 2 G A C6 1 ATOM 33 O O6 . G A 1 2 ? 10.459 25.486 28.079 1.00 2.90 ? ? ? ? ? 2 G A O6 1 ATOM 34 N N1 . G A 1 2 ? 11.103 24.579 26.097 1.00 2.00 ? ? ? ? ? 2 G A N1 1 ATOM 35 C C2 . G A 1 2 ? 11.425 24.718 24.856 1.00 1.40 ? ? ? ? ? 2 G A C2 1 ATOM 36 N N2 . G A 1 2 ? 11.759 23.480 24.170 1.00 2.20 ? ? ? ? ? 2 G A N2 1 ATOM 37 N N3 . G A 1 2 ? 11.605 25.782 24.173 1.00 2.20 ? ? ? ? ? 2 G A N3 1 ATOM 38 C C4 . G A 1 2 ? 11.231 26.846 24.883 1.00 1.60 ? ? ? ? ? 2 G A C4 1 ATOM 39 O O5* . C B 1 1 ? 12.558 15.996 27.899 1.00 4.30 ? ? ? ? ? 3 C B O5* 1 ATOM 40 C C5* . C B 1 1 ? 11.450 15.316 27.421 1.00 4.00 ? ? ? ? ? 3 C B C5* 1 ATOM 41 C C4* . C B 1 1 ? 10.806 16.083 26.268 1.00 1.90 ? ? ? ? ? 3 C B C4* 1 ATOM 42 O O4* . C B 1 1 ? 10.214 17.339 26.774 1.00 3.50 ? ? ? ? ? 3 C B O4* 1 ATOM 43 C C3* . C B 1 1 ? 11.824 16.537 25.174 1.00 1.30 ? ? ? ? ? 3 C B C3* 1 ATOM 44 O O3* . C B 1 1 ? 11.103 16.624 23.869 1.00 3.10 ? ? ? ? ? 3 C B O3* 1 ATOM 45 C C2* . C B 1 1 ? 12.094 17.985 25.624 1.00 2.80 ? ? ? ? ? 3 C B C2* 1 ATOM 46 C C1* . C B 1 1 ? 10.703 18.403 26.039 1.00 4.30 ? ? ? ? ? 3 C B C1* 1 ATOM 47 N N1 . C B 1 1 ? 10.806 19.607 27.020 1.00 1.10 ? ? ? ? ? 3 C B N1 1 ATOM 48 C C2 . C B 1 1 ? 10.781 20.863 26.459 1.00 0.90 ? ? ? ? ? 3 C B C2 1 ATOM 49 O O2 . C B 1 1 ? 10.845 20.968 25.254 1.00 3.00 ? ? ? ? ? 3 C B O2 1 ATOM 50 N N3 . C B 1 1 ? 10.871 21.945 27.316 1.00 1.40 ? ? ? ? ? 3 C B N3 1 ATOM 51 C C4 . C B 1 1 ? 10.781 21.770 28.632 1.00 2.00 ? ? ? ? ? 3 C B C4 1 ATOM 52 N N4 . C B 1 1 ? 10.755 22.869 29.395 1.00 2.90 ? ? ? ? ? 3 C B N4 1 ATOM 53 C C5 . C B 1 1 ? 10.819 20.427 29.187 1.00 2.10 ? ? ? ? ? 3 C B C5 1 ATOM 54 C C6 . C B 1 1 ? 10.806 19.415 28.311 1.00 1.00 ? ? ? ? ? 3 C B C6 1 ATOM 55 P P . G B 1 2 ? 11.253 15.506 22.769 1.00 1.50 ? ? ? ? ? 4 G B P 1 ATOM 56 O O1P . G B 1 2 ? 12.571 14.880 22.813 1.00 2.90 ? ? ? ? ? 4 G B O1P 1 ATOM 57 O O2P . G B 1 2 ? 10.819 16.223 21.481 1.00 2.40 ? ? ? ? ? 4 G B O2P 1 ATOM 58 O O5* . G B 1 2 ? 10.240 14.409 23.111 1.00 2.40 ? ? ? ? ? 4 G B O5* 1 ATOM 59 C C5* . G B 1 2 ? 8.771 14.705 23.098 1.00 2.20 ? ? ? ? ? 4 G B C5* 1 ATOM 60 C C4* . G B 1 2 ? 7.960 13.676 23.648 1.00 1.90 ? ? ? ? ? 4 G B C4* 1 ATOM 61 O O4* . G B 1 2 ? 8.320 13.467 25.024 1.00 2.70 ? ? ? ? ? 4 G B O4* 1 ATOM 62 C C3* . G B 1 2 ? 6.517 13.833 23.551 1.00 2.90 ? ? ? ? ? 4 G B C3* 1 ATOM 63 O O3* . G B 1 2 ? 5.925 13.100 22.525 1.00 5.90 ? ? ? ? ? 4 G B O3* 1 ATOM 64 C C2* . G B 1 2 ? 6.015 13.432 24.988 1.00 2.10 ? ? ? ? ? 4 G B C2* 1 ATOM 65 C C1* . G B 1 2 ? 7.226 13.414 25.793 1.00 1.80 ? ? ? ? ? 4 G B C1* 1 ATOM 66 N N9 . G B 1 2 ? 7.277 14.444 26.868 1.00 1.20 ? ? ? ? ? 4 G B N9 1 ATOM 67 C C8 . G B 1 2 ? 7.638 14.287 28.087 1.00 2.10 ? ? ? ? ? 4 G B C8 1 ATOM 68 N N7 . G B 1 2 ? 7.741 15.386 28.748 1.00 4.50 ? ? ? ? ? 4 G B N7 1 ATOM 69 C C5 . G B 1 2 ? 7.470 16.345 27.869 1.00 1.50 ? ? ? ? ? 4 G B C5 1 ATOM 70 C C6 . G B 1 2 ? 7.483 17.793 27.907 1.00 2.20 ? ? ? ? ? 4 G B C6 1 ATOM 71 O O6 . G B 1 2 ? 7.818 18.496 28.952 1.00 2.00 ? ? ? ? ? 4 G B O6 1 ATOM 72 N N1 . G B 1 2 ? 7.264 18.351 26.733 1.00 1.90 ? ? ? ? ? 4 G B N1 1 ATOM 73 C C2 . G B 1 2 ? 6.955 17.723 25.613 1.00 0.90 ? ? ? ? ? 4 G B C2 1 ATOM 74 N N2 . G B 1 2 ? 6.685 18.491 24.549 1.00 3.20 ? ? ? ? ? 4 G B N2 1 ATOM 75 N N3 . G B 1 2 ? 6.852 16.380 25.494 1.00 1.80 ? ? ? ? ? 4 G B N3 1 ATOM 76 C C4 . G B 1 2 ? 7.200 15.769 26.683 1.00 1.10 ? ? ? ? ? 4 G B C4 1 HETATM 77 N N . NH4 C 2 . ? 2.331 8.146 6.388 1.00 2.20 ? ? ? ? ? 5 NH4 ? N 1 HETATM 78 N N . NH4 D 2 . ? 4.109 2.843 10.084 1.00 2.30 ? ? ? ? ? 6 NH4 ? N 1 HETATM 79 O O . HOH E 3 . ? 8.514 28.538 28.549 1.00 3.80 ? ? ? ? ? 7 HOH ? O 1 HETATM 80 O O . HOH E 3 . ? 2.447 7.710 9.111 1.00 6.10 ? ? ? ? ? 8 HOH ? O 1 HETATM 81 O O . HOH E 3 . ? 12.172 20.584 22.619 1.00 4.80 ? ? ? ? ? 9 HOH ? O 1 HETATM 82 O O . HOH E 3 . ? 9.428 14.304 30.871 1.00 4.40 ? ? ? ? ? 10 HOH ? O 1 HETATM 83 O O . HOH E 3 . ? 10.433 22.241 32.313 1.00 6.40 ? ? ? ? ? 11 HOH ? O 1 HETATM 84 O O . HOH E 3 . ? 9.286 20.462 22.556 1.00 6.80 ? ? ? ? ? 12 HOH ? O 1 HETATM 85 O O . HOH E 3 . ? 6.182 20.532 21.423 1.00 7.90 ? ? ? ? ? 13 HOH ? O 1 HETATM 86 O O . HOH E 3 . ? 12.056 22.939 21.174 1.00 10.00 ? ? ? ? ? 14 HOH ? O 1 HETATM 87 O O . HOH E 3 . ? 9.338 25.974 30.636 1.00 6.00 ? ? ? ? ? 15 HOH ? O 1 HETATM 88 O O . HOH E 3 . ? 8.308 18.055 31.401 1.00 8.20 ? ? ? ? ? 16 HOH ? O 1 HETATM 89 O O . HOH E 3 . ? 8.179 23.462 31.426 1.00 6.60 ? ? ? ? ? 17 HOH ? O 1 HETATM 90 O O . HOH E 3 . ? 2.937 3.838 7.049 1.00 9.10 ? ? ? ? ? 18 HOH ? O 1 HETATM 91 O O . HOH E 3 . ? 9.055 20.095 33.087 1.00 16.00 ? ? ? ? ? 19 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 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 WATERS' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'ALL WATERS' fix #