data_UDB005 # _entry.id UDB005 # _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 UDB005 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB UDB005 RCSB UDB005 # 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 'Coll, M.' 'Solans, X.' 'Font-Altaba, M.' 'Subirana, J.A.' # _citation.id primary _citation.title ;Crystal and Molecular Structure of the Sodium Salt of the Dinucleotide Duplex d(CpG) ; _citation.journal_abbrev J.Biomol.Struct.Dyn. _citation.journal_volume 4 _citation.page_first 797 _citation.page_last 811 _citation.year 1987 _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 'Coll, M.' primary 'Solans, X.' primary 'Font-Altaba, M.' primary 'Subirana, J.A.' # _cell.entry_id UDB005 _cell.length_a 10.640 _cell.length_b 11.184 _cell.length_c 44.618 _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 UDB005 _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 'SODIUM ION' 22.990 1 ? 3 water nat water 18.015 7 ? # _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 NA non-polymer . 'SODIUM ION' ? 'NA1 1+' 22.990 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id UDB005 _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 5.30 _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 GAMMA-BUTYROLACTONE 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 'PHILLIPS PW-1100' _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 0.7100 # _diffrn_source.diffrn_id 1 _diffrn_source.source ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # _reflns.entry_id UDB005 _reflns.observed_criterion_sigma_I 2.500 _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low ? _reflns.d_resolution_high 0.860 _reflns.number_obs 2356 _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 ? # _computing.entry_id UDB005 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'FULL MATRIX 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 UDB005 2356 ? 2.500 ? ? ? ? ? 0.860 ? 0.0410000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? UDB005 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _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 1 _refine_hist.number_atoms_solvent 7 _refine_hist.number_atoms_total 84 _refine_hist.d_res_high 0.860 _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 UDB005 _struct.title ;CRYSTAL AND MOLECULAR STRUCTURE OF THE SODIUM SALT OF THE DINUCLEOTIDE DUPLEX D(CPG) ; _struct.pdbx_model_details ? # _struct_keywords.entry_id UDB005 _struct_keywords.pdbx_keywords DNA _struct_keywords.text 'U-DNA, DOUBLE HELIX, PARALLEL 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 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 # 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 UDB005 _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 UDB005 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.093985 _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] 0.089413 _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] 0.022412 _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 NA # 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 ? 2.508 7.115 29.020 1.00 6.28 ? ? ? ? ? 1 C A O5* 1 ATOM 2 C C5* . C A 1 1 ? 2.822 6.369 30.197 1.00 5.06 ? ? ? ? ? 1 C A C5* 1 ATOM 3 C C4* . C A 1 1 ? 3.692 7.151 31.126 1.00 3.44 ? ? ? ? ? 1 C A C4* 1 ATOM 4 O O4* . C A 1 1 ? 4.997 7.355 30.514 1.00 4.05 ? ? ? ? ? 1 C A O4* 1 ATOM 5 C C3* . C A 1 1 ? 3.147 8.528 31.447 1.00 3.03 ? ? ? ? ? 1 C A C3* 1 ATOM 6 O O3* . C A 1 1 ? 3.343 8.747 32.892 1.00 3.68 ? ? ? ? ? 1 C A O3* 1 ATOM 7 C C2* . C A 1 1 ? 3.961 9.478 30.644 1.00 3.21 ? ? ? ? ? 1 C A C2* 1 ATOM 8 C C1* . C A 1 1 ? 5.298 8.734 30.456 1.00 3.49 ? ? ? ? ? 1 C A C1* 1 ATOM 9 N N1 . C A 1 1 ? 5.901 9.012 29.185 1.00 3.34 ? ? ? ? ? 1 C A N1 1 ATOM 10 C C2 . C A 1 1 ? 7.010 9.835 29.118 1.00 4.26 ? ? ? ? ? 1 C A C2 1 ATOM 11 O O2 . C A 1 1 ? 7.586 10.179 30.153 1.00 6.00 ? ? ? ? ? 1 C A O2 1 ATOM 12 N N3 . C A 1 1 ? 7.410 10.318 27.940 1.00 4.21 ? ? ? ? ? 1 C A N3 1 ATOM 13 C C4 . C A 1 1 ? 6.765 10.037 26.811 1.00 4.15 ? ? ? ? ? 1 C A C4 1 ATOM 14 N N4 . C A 1 1 ? 7.179 10.529 25.682 1.00 5.54 ? ? ? ? ? 1 C A N4 1 ATOM 15 C C5 . C A 1 1 ? 5.653 9.147 26.905 1.00 5.27 ? ? ? ? ? 1 C A C5 1 ATOM 16 C C6 . C A 1 1 ? 5.248 8.679 28.060 1.00 3.76 ? ? ? ? ? 1 C A C6 1 ATOM 17 P P . G A 1 2 ? 2.370 9.756 33.660 1.00 4.00 ? ? ? ? ? 2 G A P 1 ATOM 18 O O1P . G A 1 2 ? 2.693 9.570 35.083 1.00 5.38 ? ? ? ? ? 2 G A O1P 1 ATOM 19 O O2P . G A 1 2 ? 0.970 9.557 33.209 1.00 6.49 ? ? ? ? ? 2 G A O2P 1 ATOM 20 O O5* . G A 1 2 ? 2.788 11.211 33.178 1.00 3.86 ? ? ? ? ? 2 G A O5* 1 ATOM 21 C C5* . G A 1 2 ? 4.040 11.796 33.562 1.00 4.05 ? ? ? ? ? 2 G A C5* 1 ATOM 22 C C4* . G A 1 2 ? 4.149 13.154 32.955 1.00 2.89 ? ? ? ? ? 2 G A C4* 1 ATOM 23 O O4* . G A 1 2 ? 4.141 13.072 31.523 1.00 3.91 ? ? ? ? ? 2 G A O4* 1 ATOM 24 C C3* . G A 1 2 ? 3.007 14.096 33.276 1.00 3.77 ? ? ? ? ? 2 G A C3* 1 ATOM 25 O O3* . G A 1 2 ? 3.511 15.429 33.330 1.00 4.89 ? ? ? ? ? 2 G A O3* 1 ATOM 26 C C2* . G A 1 2 ? 2.008 13.915 32.152 1.00 3.50 ? ? ? ? ? 2 G A C2* 1 ATOM 27 C C1* . G A 1 2 ? 2.956 13.623 31.010 1.00 3.04 ? ? ? ? ? 2 G A C1* 1 ATOM 28 N N9 . G A 1 2 ? 2.431 12.720 30.006 1.00 2.68 ? ? ? ? ? 2 G A N9 1 ATOM 29 C C8 . G A 1 2 ? 1.500 11.704 30.135 1.00 3.59 ? ? ? ? ? 2 G A C8 1 ATOM 30 N N7 . G A 1 2 ? 1.345 11.005 29.064 1.00 3.52 ? ? ? ? ? 2 G A N7 1 ATOM 31 C C5 . G A 1 2 ? 2.249 11.547 28.154 1.00 2.63 ? ? ? ? ? 2 G A C5 1 ATOM 32 C C6 . G A 1 2 ? 2.541 11.226 26.824 1.00 2.99 ? ? ? ? ? 2 G A C6 1 ATOM 33 O O6 . G A 1 2 ? 2.095 10.355 26.146 1.00 4.48 ? ? ? ? ? 2 G A O6 1 ATOM 34 N N1 . G A 1 2 ? 3.558 12.033 26.320 1.00 2.90 ? ? ? ? ? 2 G A N1 1 ATOM 35 C C2 . G A 1 2 ? 4.161 13.061 26.963 1.00 3.38 ? ? ? ? ? 2 G A C2 1 ATOM 36 N N2 . G A 1 2 ? 5.095 13.725 26.267 1.00 4.46 ? ? ? ? ? 2 G A N2 1 ATOM 37 N N3 . G A 1 2 ? 3.886 13.407 28.190 1.00 3.05 ? ? ? ? ? 2 G A N3 1 ATOM 38 C C4 . G A 1 2 ? 2.904 12.626 28.721 1.00 2.46 ? ? ? ? ? 2 G A C4 1 ATOM 39 O O5* . C B 1 1 ? 12.287 17.455 26.632 1.00 7.02 ? ? ? ? ? 3 C B O5* 1 ATOM 40 C C5* . C B 1 1 ? 13.256 16.834 25.758 1.00 4.43 ? ? ? ? ? 3 C B C5* 1 ATOM 41 C C4* . C B 1 1 ? 12.581 15.786 24.901 1.00 3.06 ? ? ? ? ? 3 C B C4* 1 ATOM 42 O O4* . C B 1 1 ? 12.262 14.652 25.691 1.00 5.07 ? ? ? ? ? 3 C B O4* 1 ATOM 43 C C3* . C B 1 1 ? 11.244 16.269 24.312 1.00 3.01 ? ? ? ? ? 3 C B C3* 1 ATOM 44 O O3* . C B 1 1 ? 11.143 15.757 22.978 1.00 2.93 ? ? ? ? ? 3 C B O3* 1 ATOM 45 C C2* . C B 1 1 ? 10.209 15.631 25.214 1.00 3.71 ? ? ? ? ? 3 C B C2* 1 ATOM 46 C C1* . C B 1 1 ? 10.882 14.343 25.620 1.00 3.89 ? ? ? ? ? 3 C B C1* 1 ATOM 47 N N1 . C B 1 1 ? 10.445 13.886 26.896 1.00 3.76 ? ? ? ? ? 3 C B N1 1 ATOM 48 C C2 . C B 1 1 ? 9.731 12.679 26.958 1.00 4.59 ? ? ? ? ? 3 C B C2 1 ATOM 49 O O2 . C B 1 1 ? 9.645 11.950 26.003 1.00 6.49 ? ? ? ? ? 3 C B O2 1 ATOM 50 N N3 . C B 1 1 ? 9.197 12.391 28.158 1.00 4.32 ? ? ? ? ? 3 C B N3 1 ATOM 51 C C4 . C B 1 1 ? 9.254 13.161 29.260 1.00 4.58 ? ? ? ? ? 3 C B C4 1 ATOM 52 N N4 . C B 1 1 ? 8.679 12.778 30.363 1.00 5.19 ? ? ? ? ? 3 C B N4 1 ATOM 53 C C5 . C B 1 1 ? 10.021 14.349 29.171 1.00 4.20 ? ? ? ? ? 3 C B C5 1 ATOM 54 C C6 . C B 1 1 ? 10.576 14.696 28.002 1.00 3.91 ? ? ? ? ? 3 C B C6 1 ATOM 55 P P . G B 1 2 ? 10.277 16.533 21.907 1.00 3.04 ? ? ? ? ? 4 G B P 1 ATOM 56 O O1P . G B 1 2 ? 10.453 15.854 20.658 1.00 4.61 ? ? ? ? ? 4 G B O1P 1 ATOM 57 O O2P . G B 1 2 ? 10.602 17.988 21.952 1.00 3.99 ? ? ? ? ? 4 G B O2P 1 ATOM 58 O O5* . G B 1 2 ? 8.749 16.420 22.416 1.00 3.23 ? ? ? ? ? 4 G B O5* 1 ATOM 59 C C5* . G B 1 2 ? 8.056 15.187 22.233 1.00 3.12 ? ? ? ? ? 4 G B C5* 1 ATOM 60 C C4* . G B 1 2 ? 6.702 15.273 22.885 1.00 2.90 ? ? ? ? ? 4 G B C4* 1 ATOM 61 O O4* . G B 1 2 ? 6.872 15.469 24.317 1.00 3.24 ? ? ? ? ? 4 G B O4* 1 ATOM 62 C C3* . G B 1 2 ? 5.851 16.411 22.407 1.00 3.64 ? ? ? ? ? 4 G B C3* 1 ATOM 63 O O3* . G B 1 2 ? 4.450 15.963 22.447 1.00 4.55 ? ? ? ? ? 4 G B O3* 1 ATOM 64 C C2* . G B 1 2 ? 6.066 17.528 23.424 1.00 3.30 ? ? ? ? ? 4 G B C2* 1 ATOM 65 C C1* . G B 1 2 ? 6.263 16.673 24.683 1.00 3.01 ? ? ? ? ? 4 G B C1* 1 ATOM 66 N N9 . G B 1 2 ? 7.083 17.321 25.704 1.00 2.83 ? ? ? ? ? 4 G B N9 1 ATOM 67 C C8 . G B 1 2 ? 8.095 18.260 25.495 1.00 3.74 ? ? ? ? ? 4 G B C8 1 ATOM 68 N N7 . G B 1 2 ? 8.724 18.541 26.615 1.00 3.83 ? ? ? ? ? 4 G B N7 1 ATOM 69 C C5 . G B 1 2 ? 8.122 17.746 27.574 1.00 2.89 ? ? ? ? ? 4 G B C5 1 ATOM 70 C C6 . G B 1 2 ? 8.365 17.592 28.966 1.00 3.48 ? ? ? ? ? 4 G B C6 1 ATOM 71 O O6 . G B 1 2 ? 9.225 18.180 29.640 1.00 6.07 ? ? ? ? ? 4 G B O6 1 ATOM 72 N N1 . G B 1 2 ? 7.561 16.627 29.533 1.00 3.58 ? ? ? ? ? 4 G B N1 1 ATOM 73 C C2 . G B 1 2 ? 6.593 15.923 28.890 1.00 3.24 ? ? ? ? ? 4 G B C2 1 ATOM 74 N N2 . G B 1 2 ? 5.929 15.031 29.617 1.00 4.46 ? ? ? ? ? 4 G B N2 1 ATOM 75 N N3 . G B 1 2 ? 6.323 16.069 27.610 1.00 3.11 ? ? ? ? ? 4 G B N3 1 ATOM 76 C C4 . G B 1 2 ? 7.131 16.978 27.025 1.00 2.76 ? ? ? ? ? 4 G B C4 1 HETATM 77 NA NA . NA C 2 . ? 0.326 8.618 26.396 1.00 7.45 ? ? ? ? ? 5 NA ? NA 1 HETATM 78 O O . HOH D 3 . ? 8.738 19.277 20.404 1.00 5.52 ? ? ? ? ? 6 HOH ? O 1 HETATM 79 O O . HOH D 3 . ? 10.398 8.777 24.022 1.00 8.16 ? ? ? ? ? 7 HOH ? O 1 HETATM 80 O O . HOH D 3 . ? -0.388 14.181 38.157 1.00 4.49 ? ? ? ? ? 8 HOH ? O 1 HETATM 81 O O . HOH D 3 . ? 8.072 9.659 22.590 1.00 5.57 ? ? ? ? ? 9 HOH ? O 1 HETATM 82 O O . HOH D 3 . ? 0.045 7.295 32.080 1.00 12.56 ? ? ? ? ? 10 HOH ? O 1 HETATM 83 O O . HOH D 3 . ? 0.487 14.994 35.672 1.00 8.08 ? ? ? ? ? 11 HOH ? O 1 HETATM 84 O O . HOH D 3 . ? 1.231 16.981 33.812 1.00 9.23 ? ? ? ? ? 12 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 anisotropic 'ALL WATERS' TR anisotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'ALL WATERS' fix #