data_DRBB13 # _entry.id DRBB13 # _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 DRBB13 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB DRBB13 RCSB DRBB13 # 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 'Vyas, N.K.' 'Vyas, M.N.' 'Jain, S.C.' 'Sobell, H.M.' # _citation.id primary _citation.title ;Reporter Molecules as Probes of DNA Conformation: Structure of a Crystalline Complex Containing 2-Methyl-4-Nitroaniline Ethylene Dimethylammonium Hydrobromide-5-Iodocytidylyl(3'-5')Guanosine ; _citation.journal_abbrev Biochem.Biophys.Res.Comm. _citation.journal_volume 121 _citation.page_first 188 _citation.page_last 195 _citation.year 1984 _citation.journal_id_ASTM BBRCA9 _citation.country US _citation.journal_id_ISSN 0006-291X _citation.journal_id_CSD 0146 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Vyas, N.K.' primary 'Vyas, M.N.' primary 'Jain, S.C.' primary 'Sobell, H.M.' # _cell.entry_id DRBB13 _cell.length_a 32.192 _cell.length_b 32.192 _cell.length_c 23.964 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 16 _cell.pdbx_unique_axis ? # _symmetry.entry_id DRBB13 _symmetry.space_group_name_H-M 'P 43 21 2' _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 DIMETHYL-[2-[2-METHYL-4-NITRO-PHENYL-AMINO]-ETHYL]-AMMONIUM 224.282 3 ? 3 non-polymer syn 'IODO GROUP' 126.905 2 ? 4 water nat water 18.015 29 ? # _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 MNE non-polymer . DIMETHYL-[2-[2-METHYL-4-NITRO-PHENYL-AMINO]-ETHYL]-AMMONIUM ? 'C11 H18 N3 O2 1+' 224.282 IDO non-polymer . 'IODO GROUP' ? I1 126.905 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DRBB13 _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas 1.5450 _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 ? # _diffrn.id 1 _diffrn.ambient_temp 275.00 _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 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 DRBB13 ? ? ? 1.140 4942 ? ? ? ? ? ? ? ? DRBB13 3.000 ? ? ? 2002 ? ? ? ? ? ? ? ? # _computing.entry_id DRBB13 _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 DRBB13 2002 ? 3.000 ? ? ? ? ? 1.140 ? 0.1140000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRBB13 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRBB13 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _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 51 _refine_hist.number_atoms_solvent 29 _refine_hist.number_atoms_total 160 _refine_hist.d_res_high 1.140 _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 DRBB13 _struct.title ;REPORTER MOLECULES AS PROBES OF DNA CONFORMATION: STRUCTURE OF A CRYSTALLINE COMPLEX CONTAINING 2-METHYL-4-NITROANILINE ETHYLENE DIMETHYLAMMONIUM HYDROBROMIDE-5-IODOCYTIDYLYL(3'-5')GUANOSINE ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DRBB13 _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 2 ? F N 3 ? G N 3 ? H 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 1 H 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 ? F IDO . I ? ? ? 1_555 A +C 1 C5 ? ? A IDO 1 A +C 1 1_555 ? ? ? ? ? ? ? covale2 covale ? G 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 ? F IDO . I ? ? ? 1_555 A +C 1 C5 ? ? A IDO 1 A +C 1 1_555 ? ? ? ? ? ? ? covale_base2 covale_base ? G 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 DRBB13 _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 DRBB13 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.031066 _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] 0.031066 _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] 0.041736 _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_sites_footnote.id _atom_sites_footnote.text 1 'THESE ATOMS ARE DISORDERED (A).' 2 'THESE ATOMS ARE DISORDERED (B).' 3 'THESE ATOMS ARE DISORDERED (C).' # loop_ _atom_type.symbol O C N P BR 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 ? 3.760 11.624 -6.021 1.00 10.90 ? ? ? ? ? 1 +C A O5* 1 ATOM 2 C C5* . +C A 1 1 ? 4.565 10.900 -6.841 1.00 11.50 ? ? ? ? ? 1 +C A C5* 1 ATOM 3 C C4* . +C A 1 1 ? 5.170 9.770 -6.050 1.00 4.80 ? ? ? ? ? 1 +C A C4* 1 ATOM 4 O O4* . +C A 1 1 ? 5.907 10.307 -4.895 1.00 5.60 ? ? ? ? ? 1 +C A O4* 1 ATOM 5 C C3* . +C A 1 1 ? 4.220 8.775 -5.449 1.00 8.80 ? ? ? ? ? 1 +C A C3* 1 ATOM 6 O O3* . +C A 1 1 ? 3.695 7.771 -6.261 1.00 6.50 ? ? ? ? ? 1 +C A O3* 1 ATOM 7 C C2* . +C A 1 1 ? 5.025 8.167 -4.224 1.00 8.50 ? ? ? ? ? 1 +C A C2* 1 ATOM 8 O O2* . +C A 1 1 ? 5.952 7.223 -4.696 1.00 6.40 ? ? ? ? ? 1 +C A O2* 1 ATOM 9 C C1* . +C A 1 1 ? 5.752 9.461 -3.781 1.00 7.10 ? ? ? ? ? 1 +C A C1* 1 ATOM 10 N N1 . +C A 1 1 ? 5.006 10.156 -2.705 1.00 6.20 ? ? ? ? ? 1 +C A N1 1 ATOM 11 C C2 . +C A 1 1 ? 5.234 9.725 -1.339 1.00 8.40 ? ? ? ? ? 1 +C A C2 1 ATOM 12 O O2 . +C A 1 1 ? 5.794 8.656 -1.193 1.00 4.90 ? ? ? ? ? 1 +C A O2 1 ATOM 13 N N3 . +C A 1 1 ? 4.783 10.571 -0.415 1.00 4.10 ? ? ? ? ? 1 +C A N3 1 ATOM 14 C C4 . +C A 1 1 ? 4.091 11.714 -0.613 1.00 7.70 ? ? ? ? ? 1 +C A C4 1 ATOM 15 N N4 . +C A 1 1 ? 3.679 12.383 0.405 1.00 5.70 ? ? ? ? ? 1 +C A N4 1 ATOM 16 C C5 . +C A 1 1 ? 3.879 12.081 -2.020 1.00 9.70 ? ? ? ? ? 1 +C A C5 1 ATOM 17 C C6 . +C A 1 1 ? 4.362 11.295 -2.976 1.00 2.70 ? ? ? ? ? 1 +C A C6 1 ATOM 18 P P . G A 1 2 ? 2.176 7.223 -6.254 1.00 9.90 ? ? ? ? ? 2 G A P 1 ATOM 19 O O1P . G A 1 2 ? 2.086 6.586 -7.569 1.00 15.50 ? ? ? ? ? 2 G A O1P 1 ATOM 20 O O2P . G A 1 2 ? 1.207 8.257 -5.832 1.00 13.00 ? ? ? ? ? 2 G A O2P 1 ATOM 21 O O5* . G A 1 2 ? 2.163 6.087 -5.139 1.00 9.30 ? ? ? ? ? 2 G A O5* 1 ATOM 22 C C5* . G A 1 2 ? 3.097 4.993 -5.197 1.00 9.90 ? ? ? ? ? 2 G A C5* 1 ATOM 23 C C4* . G A 1 2 ? 3.129 4.268 -3.850 1.00 7.60 ? ? ? ? ? 2 G A C4* 1 ATOM 24 O O4* . G A 1 2 ? 3.798 5.208 -2.985 1.00 5.00 ? ? ? ? ? 2 G A O4* 1 ATOM 25 C C3* . G A 1 2 ? 1.709 4.082 -3.227 1.00 12.90 ? ? ? ? ? 2 G A C3* 1 ATOM 26 O O3* . G A 1 2 ? 1.133 2.868 -3.680 1.00 11.20 ? ? ? ? ? 2 G A O3* 1 ATOM 27 C C2* . G A 1 2 ? 2.147 4.059 -1.713 1.00 5.60 ? ? ? ? ? 2 G A C2* 1 ATOM 28 O O2* . G A 1 2 ? 2.698 2.839 -1.397 1.00 2.80 ? ? ? ? ? 2 G A O2* 1 ATOM 29 C C1* . G A 1 2 ? 3.325 5.067 -1.663 1.00 5.80 ? ? ? ? ? 2 G A C1* 1 ATOM 30 N N9 . G A 1 2 ? 2.900 6.354 -1.210 1.00 5.90 ? ? ? ? ? 2 G A N9 1 ATOM 31 C C8 . G A 1 2 ? 2.086 7.249 -1.847 1.00 3.20 ? ? ? ? ? 2 G A C8 1 ATOM 32 N N7 . G A 1 2 ? 1.738 8.331 -1.124 1.00 4.40 ? ? ? ? ? 2 G A N7 1 ATOM 33 C C5 . G A 1 2 ? 2.385 8.096 0.072 1.00 5.10 ? ? ? ? ? 2 G A C5 1 ATOM 34 C C6 . G A 1 2 ? 2.360 8.875 1.229 1.00 5.50 ? ? ? ? ? 2 G A C6 1 ATOM 35 O O6 . G A 1 2 ? 1.828 9.969 1.462 1.00 5.80 ? ? ? ? ? 2 G A O6 1 ATOM 36 N N1 . G A 1 2 ? 3.084 8.263 2.303 1.00 4.10 ? ? ? ? ? 2 G A N1 1 ATOM 37 C C2 . G A 1 2 ? 3.708 7.072 2.197 1.00 6.10 ? ? ? ? ? 2 G A C2 1 ATOM 38 N N2 . G A 1 2 ? 4.330 6.583 3.271 1.00 3.20 ? ? ? ? ? 2 G A N2 1 ATOM 39 N N3 . G A 1 2 ? 3.724 6.306 1.069 1.00 4.30 ? ? ? ? ? 2 G A N3 1 ATOM 40 C C4 . G A 1 2 ? 3.048 6.914 0.069 1.00 3.50 ? ? ? ? ? 2 G A C4 1 ATOM 41 O O5* . +C B 1 1 ? 2.289 11.373 10.593 1.00 10.80 ? ? ? ? ? 3 +C B O5* 1 ATOM 42 C C5* . +C B 1 1 ? 2.575 10.243 11.415 1.00 6.80 ? ? ? ? ? 3 +C B C5* 1 ATOM 43 C C4* . +C B 1 1 ? 3.380 9.193 10.638 1.00 7.40 ? ? ? ? ? 3 +C B C4* 1 ATOM 44 O O4* . +C B 1 1 ? 2.572 8.633 9.558 1.00 7.30 ? ? ? ? ? 3 +C B O4* 1 ATOM 45 C C3* . +C B 1 1 ? 4.642 9.741 9.982 1.00 6.50 ? ? ? ? ? 3 +C B C3* 1 ATOM 46 O O3* . +C B 1 1 ? 5.717 9.908 10.840 1.00 5.60 ? ? ? ? ? 3 +C B O3* 1 ATOM 47 C C2* . +C B 1 1 ? 4.874 8.743 8.839 1.00 4.00 ? ? ? ? ? 3 +C B C2* 1 ATOM 48 O O2* . +C B 1 1 ? 5.450 7.542 9.359 1.00 8.70 ? ? ? ? ? 3 +C B O2* 1 ATOM 49 C C1* . +C B 1 1 ? 3.419 8.434 8.429 1.00 4.70 ? ? ? ? ? 3 +C B C1* 1 ATOM 50 N N1 . +C B 1 1 ? 2.984 9.387 7.310 1.00 4.90 ? ? ? ? ? 3 +C B N1 1 ATOM 51 C C2 . +C B 1 1 ? 3.341 8.897 6.050 1.00 4.50 ? ? ? ? ? 3 +C B C2 1 ATOM 52 O O2 . +C B 1 1 ? 4.153 7.999 5.863 1.00 4.90 ? ? ? ? ? 3 +C B O2 1 ATOM 53 N N3 . +C B 1 1 ? 2.820 9.573 4.996 1.00 7.10 ? ? ? ? ? 3 +C B N3 1 ATOM 54 C C4 . +C B 1 1 ? 2.012 10.661 5.142 1.00 6.60 ? ? ? ? ? 3 +C B C4 1 ATOM 55 N N4 . +C B 1 1 ? 1.545 11.289 4.040 1.00 4.60 ? ? ? ? ? 3 +C B N4 1 ATOM 56 C C5 . +C B 1 1 ? 1.667 11.109 6.421 1.00 7.20 ? ? ? ? ? 3 +C B C5 1 ATOM 57 C C6 . +C B 1 1 ? 2.108 10.417 7.473 1.00 5.00 ? ? ? ? ? 3 +C B C6 1 ATOM 58 P P . G B 1 2 ? 6.956 10.867 10.547 1.00 6.10 ? ? ? ? ? 4 G B P 1 ATOM 59 O O1P . G B 1 2 ? 7.648 10.951 11.860 1.00 7.90 ? ? ? ? ? 4 G B O1P 1 ATOM 60 O O2P . G B 1 2 ? 6.518 12.055 9.845 1.00 8.50 ? ? ? ? ? 4 G B O2P 1 ATOM 61 O O5* . G B 1 2 ? 7.832 10.079 9.495 1.00 7.90 ? ? ? ? ? 4 G B O5* 1 ATOM 62 C C5* . G B 1 2 ? 8.357 8.826 9.860 1.00 5.40 ? ? ? ? ? 4 G B C5* 1 ATOM 63 C C4* . G B 1 2 ? 9.049 8.196 8.662 1.00 6.10 ? ? ? ? ? 4 G B C4* 1 ATOM 64 O O4* . G B 1 2 ? 8.134 8.196 7.574 1.00 5.80 ? ? ? ? ? 4 G B O4* 1 ATOM 65 C C3* . G B 1 2 ? 10.224 9.071 8.252 1.00 12.20 ? ? ? ? ? 4 G B C3* 1 ATOM 66 O O3* . G B 1 2 ? 11.331 8.324 7.813 1.00 13.20 ? ? ? ? ? 4 G B O3* 1 ATOM 67 C C2* . G B 1 2 ? 9.651 9.931 7.102 1.00 11.20 ? ? ? ? ? 4 G B C2* 1 ATOM 68 O O2* . G B 1 2 ? 10.677 10.356 6.172 1.00 17.30 ? ? ? ? ? 4 G B O2* 1 ATOM 69 C C1* . G B 1 2 ? 8.633 8.958 6.541 1.00 6.60 ? ? ? ? ? 4 G B C1* 1 ATOM 70 N N9 . G B 1 2 ? 7.491 9.670 5.863 1.00 7.30 ? ? ? ? ? 4 G B N9 1 ATOM 71 C C8 . G B 1 2 ? 6.908 10.797 6.467 1.00 7.70 ? ? ? ? ? 4 G B C8 1 ATOM 72 N N7 . G B 1 2 ? 6.077 11.456 5.662 1.00 8.30 ? ? ? ? ? 4 G B N7 1 ATOM 73 C C5 . G B 1 2 ? 6.129 10.639 4.514 1.00 8.50 ? ? ? ? ? 4 G B C5 1 ATOM 74 C C6 . G B 1 2 ? 5.437 10.916 3.211 1.00 4.50 ? ? ? ? ? 4 G B C6 1 ATOM 75 O O6 . G B 1 2 ? 4.597 11.753 2.978 1.00 3.90 ? ? ? ? ? 4 G B O6 1 ATOM 76 N N1 . G B 1 2 ? 5.775 9.918 2.281 1.00 4.10 ? ? ? ? ? 4 G B N1 1 ATOM 77 C C2 . G B 1 2 ? 6.670 8.894 2.482 1.00 4.30 ? ? ? ? ? 4 G B C2 1 ATOM 78 N N2 . G B 1 2 ? 6.914 8.067 1.488 1.00 3.10 ? ? ? ? ? 4 G B N2 1 ATOM 79 N N3 . G B 1 2 ? 7.304 8.666 3.652 1.00 4.50 ? ? ? ? ? 4 G B N3 1 ATOM 80 C C4 . G B 1 2 ? 7.037 9.522 4.564 1.00 11.60 ? ? ? ? ? 4 G B C4 1 HETATM 81 O NO2 . MNE C 2 . ? 1.178 7.008 6.781 1.00 9.50 ? ? ? ? ? 5 MNE ? NO2 1 HETATM 82 N N8 . MNE C 2 . ? -1.172 7.938 0.966 1.00 6.00 ? ? ? ? ? 5 MNE ? N8 1 HETATM 83 C C9 . MNE C 2 . ? -1.957 9.181 0.793 1.00 6.80 ? ? ? ? ? 5 MNE ? C9 1 HETATM 84 C C10 . MNE C 2 . ? -1.217 10.497 0.486 1.00 4.40 ? ? ? ? ? 5 MNE ? C10 1 HETATM 85 C C13 . MNE C 2 . ? 0.035 11.669 -0.882 1.00 7.60 ? ? ? ? ? 5 MNE ? C13 1 HETATM 86 C C12 . MNE C 2 . ? -1.442 10.259 -1.843 1.00 14.60 ? ? ? ? ? 5 MNE ? C12 1 HETATM 87 N N11 . MNE C 2 . ? -0.470 10.314 -0.654 1.00 7.10 ? ? ? ? ? 5 MNE ? N11 1 HETATM 88 O NO1 . MNE C 2 . ? 1.870 5.195 5.837 1.00 9.40 ? ? ? ? ? 5 MNE ? NO1 1 HETATM 89 C C1 . MNE C 2 . ? -0.579 7.491 2.259 1.00 7.30 ? ? ? ? ? 5 MNE ? C1 1 HETATM 90 C C2 . MNE C 2 . ? 0.077 6.206 2.310 1.00 6.20 ? ? ? ? ? 5 MNE ? C2 1 HETATM 91 C C3 . MNE C 2 . ? 0.686 5.814 3.441 1.00 5.20 ? ? ? ? ? 5 MNE ? C3 1 HETATM 92 C C4 . MNE C 2 . ? 0.586 6.712 4.543 1.00 3.70 ? ? ? ? ? 5 MNE ? C4 1 HETATM 93 N N4 . MNE C 2 . ? 1.281 6.264 5.791 1.00 6.30 ? ? ? ? ? 5 MNE ? N4 1 HETATM 94 C C7 . MNE C 2 . ? 0.084 5.315 1.040 1.00 7.20 ? ? ? ? ? 5 MNE ? C7 1 HETATM 95 C C6 . MNE C 2 . ? -0.621 8.389 3.383 1.00 7.40 ? ? ? ? ? 5 MNE ? C6 1 HETATM 96 C C5 . MNE C 2 . ? 0.006 7.948 4.538 1.00 6.70 ? ? ? ? ? 5 MNE ? C5 1 HETATM 97 O NO2 . MNE D 2 . ? 7.326 12.020 -2.259 1.00 11.20 ? ? ? ? ? 6 MNE ? NO2 1 HETATM 98 N N8 . MNE D 2 . ? 7.658 13.896 3.769 1.00 7.50 ? ? ? ? ? 6 MNE ? N8 1 HETATM 99 C C9 . MNE D 2 . ? 6.911 15.126 4.025 1.00 6.60 ? ? ? ? ? 6 MNE ? C9 1 HETATM 100 C C10 . MNE D 2 . ? 5.395 14.991 4.318 1.00 10.10 ? ? ? ? ? 6 MNE ? C10 1 HETATM 101 C C13 . MNE D 2 . ? 5.723 14.630 6.735 1.00 12.50 ? ? ? ? ? 6 MNE ? C13 1 HETATM 102 C C12 . MNE D 2 . ? 3.959 13.816 5.681 1.00 6.70 ? ? ? ? ? 6 MNE ? C12 1 HETATM 103 N N11 . MNE D 2 . ? 5.237 14.189 5.449 1.00 8.40 ? ? ? ? ? 6 MNE ? N11 1 HETATM 104 O NO1 . MNE D 2 . ? 8.759 10.619 -1.474 1.00 11.30 ? ? ? ? ? 6 MNE ? NO1 1 HETATM 105 C C1 . MNE D 2 . ? 7.796 13.304 2.561 1.00 4.40 ? ? ? ? ? 6 MNE ? C1 1 HETATM 106 C C2 . MNE D 2 . ? 8.617 12.219 2.319 1.00 6.30 ? ? ? ? ? 6 MNE ? C2 1 HETATM 107 C C3 . MNE D 2 . ? 8.666 11.633 1.018 1.00 5.10 ? ? ? ? ? 6 MNE ? C3 1 HETATM 108 C C4 . MNE D 2 . ? 7.916 12.136 0.002 1.00 4.50 ? ? ? ? ? 6 MNE ? C4 1 HETATM 109 N N4 . MNE D 2 . ? 7.948 11.524 -1.351 1.00 8.80 ? ? ? ? ? 6 MNE ? N4 1 HETATM 110 C C7 . MNE D 2 . ? 9.496 11.704 3.436 1.00 7.30 ? ? ? ? ? 6 MNE ? C7 1 HETATM 111 C C6 . MNE D 2 . ? 6.972 13.858 1.430 1.00 5.80 ? ? ? ? ? 6 MNE ? C6 1 HETATM 112 C C5 . MNE D 2 . ? 7.062 13.256 0.170 1.00 3.20 ? ? ? ? ? 6 MNE ? C5 1 HETATM 113 O NO2 . MNE E 2 . ? -3.142 4.658 2.820 1.00 21.80 ? ? ? ? ? 7 MNE ? NO2 1 HETATM 114 N N8 . MNE E 2 . ? -0.193 3.512 8.587 1.00 18.70 ? ? ? ? ? 7 MNE ? N8 1 HETATM 115 C C9 . MNE E 2 . ? -0.953 3.760 9.876 1.00 34.00 ? ? ? ? ? 7 MNE ? C9 1 HETATM 116 C C10 . MNE E 2 . ? -0.196 4.252 11.139 1.00 28.30 ? ? ? ? ? 7 MNE ? C10 1 HETATM 117 C C13 . MNE E 2 . ? 1.552 4.989 9.848 1.00 38.00 ? ? ? ? ? 7 MNE ? C13 1 HETATM 118 C C12 . MNE E 2 . ? 1.880 4.445 12.097 1.00 41.40 ? ? ? ? ? 7 MNE ? C12 1 HETATM 119 N N11 . MNE E 2 . ? 1.194 4.107 10.902 1.00 26.30 ? ? ? ? ? 7 MNE ? N11 1 HETATM 120 O NO1 . MNE E 2 . ? -1.864 2.990 2.223 1.00 21.50 ? ? ? ? ? 7 MNE ? NO1 1 HETATM 121 C C1 . MNE E 2 . ? -0.773 3.705 6.982 1.00 7.20 ? ? ? ? ? 7 MNE ? C1 1 HETATM 122 C C2 . MNE E 2 . ? -0.261 2.788 6.016 1.00 13.90 ? ? ? ? ? 7 MNE ? C2 1 HETATM 123 C C3 . MNE E 2 . ? -0.769 2.820 4.739 1.00 16.70 ? ? ? ? ? 7 MNE ? C3 1 HETATM 124 C C4 . MNE E 2 . ? -1.751 3.821 4.387 1.00 15.40 ? ? ? ? ? 7 MNE ? C4 1 HETATM 125 N N4 . MNE E 2 . ? -2.347 3.815 3.005 1.00 16.30 ? ? ? ? ? 7 MNE ? N4 1 HETATM 126 C C7 . MNE E 2 . ? 0.740 1.722 6.342 1.00 6.40 ? ? ? ? ? 7 MNE ? C7 1 HETATM 127 C C6 . MNE E 2 . ? -1.713 4.658 6.582 1.00 14.40 ? ? ? ? ? 7 MNE ? C6 1 HETATM 128 C C5 . MNE E 2 . ? -2.211 4.700 5.322 1.00 10.70 ? ? ? ? ? 7 MNE ? C5 1 HETATM 129 BR BR . MNE E 2 . ? 0.924 14.292 2.161 1.00 8.50 ? ? ? ? ? 7 MNE ? BR 1 HETATM 130 I I . IDO F 3 . ? 2.961 13.900 -2.513 1.00 6.50 ? ? ? ? ? 1 IDO A I 1 HETATM 131 I I . IDO G 3 . ? 0.354 12.667 6.881 1.00 6.80 ? ? ? ? ? 3 IDO B I 1 HETATM 132 O O . HOH H 4 . ? -3.465 0.741 17.415 1.00 27.70 ? ? ? ? ? 8 HOH ? O 1 HETATM 133 O O . HOH H 4 . ? 9.629 13.482 6.209 1.00 17.60 ? ? ? ? ? 9 HOH ? O 1 HETATM 134 O O . HOH H 4 . ? 13.993 9.638 7.569 1.00 17.30 ? ? ? ? ? 10 HOH ? O 1 HETATM 135 O O . HOH H 4 . ? 12.539 7.009 9.850 1.00 18.80 ? ? ? ? ? 11 HOH ? O 1 HETATM 136 O O . HOH H 4 . ? -0.452 5.592 15.426 1.00 22.40 ? ? ? ? ? 12 HOH ? O 1 HETATM 137 O O . HOH H 4 . ? 15.127 8.570 10.372 1.00 21.30 ? ? ? ? ? 13 HOH ? O 1 HETATM 138 O O . HOH H 4 . ? -3.214 12.046 20.028 1.00 19.90 ? ? ? ? ? 14 HOH ? O 1 HETATM 139 O O . HOH H 4 . ? 0.338 0.930 1.129 1.00 27.60 ? ? ? ? ? 15 HOH ? O 1 HETATM 140 O O . HOH H 4 . ? 4.890 3.544 8.769 1.00 13.20 ? ? ? ? ? 16 HOH ? O 1 HETATM 141 O O . HOH H 4 . ? 8.644 16.743 7.059 1.00 27.60 ? ? ? ? ? 17 HOH ? O 1 HETATM 142 O O . HOH H 4 . ? 5.028 8.350 13.938 1.00 19.10 ? ? ? ? ? 18 HOH ? O 1 HETATM 143 O O . HOH H 4 . ? 5.643 5.994 7.080 1.00 10.90 ? ? ? ? ? 19 HOH ? O 1 HETATM 144 O O . HOH H 4 . ? 11.937 12.320 13.990 0.50 10.80 ? ? ? ? ? 20 HOH ? O 1 HETATM 145 O O . HOH H 4 . ? 11.342 12.838 9.418 0.50 12.00 ? ? ? ? ? 21 HOH ? O 1 HETATM 146 O O . HOH H 4 . ? -5.859 4.037 17.947 0.50 12.70 ? ? ? ? ? 22 HOH ? O 1 HETATM 147 O O . HOH H 4 . ? 10.542 10.542 11.980 0.50 21.00 ? ? ? ? ? 23 HOH ? O 1 HETATM 148 O O . HOH H 4 . ? 7.606 -2.514 9.348 0.60 7.90 ? ? ? ? ? 24 HOH ? O 1 HETATM 149 O O . HOH H 4 . ? 8.179 -1.793 8.299 0.40 5.90 ? ? ? ? ? 25 HOH ? O 1 HETATM 150 O O . HOH H 4 . ? 3.988 13.375 10.010 0.60 19.10 ? ? ? ? ? 26 HOH ? O 1 HETATM 151 O O . HOH H 4 . ? 4.487 13.900 11.067 0.40 27.50 ? ? ? ? ? 27 HOH ? O 1 HETATM 152 O O . HOH H 4 . ? 0.251 9.239 15.168 0.35 8.50 ? ? ? ? ? 28 HOH ? O 1 HETATM 153 O O . HOH H 4 . ? 5.544 16.994 9.405 0.30 15.10 ? ? ? ? ? 29 HOH ? O 1 HETATM 154 O O . HOH H 4 . ? 4.566 17.458 8.861 0.35 6.00 ? ? ? ? ? 30 HOH ? O 1 HETATM 155 O O . HOH H 4 . ? 15.269 3.693 10.804 0.40 10.70 ? ? ? ? ? 31 HOH ? O 1 HETATM 156 O O . HOH H 4 . ? 0.956 10.922 19.489 0.60 10.20 ? ? ? ? ? 32 HOH ? O 1 HETATM 157 O O . HOH H 4 . ? -0.867 12.986 14.892 0.50 18.00 ? ? ? ? ? 33 HOH ? O 1 HETATM 158 O O . HOH H 4 . ? -2.373 15.455 18.890 0.50 23.90 ? ? ? ? ? 34 HOH ? O 1 HETATM 159 O O . HOH H 4 . ? 17.013 1.118 11.992 0.50 9.30 ? ? ? ? ? 35 HOH ? O 1 HETATM 160 O O . HOH H 4 . ? 15.629 0.603 13.689 0.50 17.00 ? ? ? ? ? 36 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 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 STACKING #