data_ARB002 # _entry.id ARB002 # _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 ARB002 _database.code_CSD ADYPUR10 # loop_ _database_2.database_id _database_2.database_code NDB ARB002 RCSB ARB002 # 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 'Seeman, N.C.' 'Rosenberg, J.M.' 'Suddath, F.L.' 'Kim, J.J.P.' 'Rich, A.' # loop_ _citation.id _citation.title _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.page_last _citation.year _citation.journal_id_ASTM _citation.country _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_publisher primary ;RNA Double-Helical Fragments at Atomic Resolution: I. The Crystal and Molecular Structure of Sodium Adenylyl-3',5'-Uridine Hexahydrate ; J.Mol.Biol. 104 109 144 1976 JMOBAK UK 0022-2836 0070 ? 1 'Double Helix at Atomic Resolution' Nature 243 150 154 1973 NATUAS UK 0028-0836 0006 ? # loop_ _citation_author.citation_id _citation_author.name primary 'Seeman, N.C.' primary 'Rosenberg, J.M.' primary 'Suddath, F.L.' primary 'Kim, J.J.P.' primary 'Rich, A.' 1 'Rosenberg, J.M.' 1 'Seeman, N.C.' 1 'Kim, J.J.P.' 1 'Suddath, F.L.' 1 'Nicolas, H.B.' 1 'Rich, A.' # _cell.entry_id ARB002 _cell.length_a 18.025 _cell.length_b 17.501 _cell.length_c 9.677 _cell.angle_alpha 90.00 _cell.angle_beta 99.45 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id ARB002 _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 ;RNA (5'-R(*AP*U)-3') ; 590.419 2 ? 2 non-polymer syn 'SODIUM ION' 22.990 2 ? 3 water nat water 18.015 14 ? # _entity_poly.entity_id 1 _entity_poly.type polyribonucleotide _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 A 1 2 U # 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 A 'RNA linking' y 'ADENOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O7 P1' 347.224 U 'RNA linking' y 'URIDINE-5'-MONOPHOSPHATE' ? 'C9 H13 N2 O9 P1' 324.183 NA non-polymer . 'SODIUM ION' ? 'NA1 1+' 22.990 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id ARB002 _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas 1.5300 _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 277.00 _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 MPD 4 5 6 1 3 1 'BROMOTERTIARY BUTYLAMINE' 7 8 9 1 4 2 WATER 10 11 12 1 5 2 MPD 13 14 15 1 6 2 'BROMOTERTIARY BUTYLAMINE' 16 17 18 # _diffrn.id 1 _diffrn.ambient_temp 281.00 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector DIFFRACTOMETER _diffrn_detector.type 'PICKER FACS-1' _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 ARB002 ? 0.000 ? 0.800 4700 ? ? ? ? ? ? ? ? ARB002 ? 3.000 ? ? 4700 ? ? ? ? ? ? ? ? # _computing.entry_id ARB002 _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 ARB002 4700 ? ? 3.000 ? ? ? ? 0.800 ? 0.0570000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ARB002 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 79 _refine_hist.pdbx_number_atoms_ligand 2 _refine_hist.number_atoms_solvent 14 _refine_hist.number_atoms_total 95 _refine_hist.d_res_high 0.800 _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 ARB002 _struct.title ;RNA DOUBLE-HELICAL FRAGMENTS AT ATOMIC RESOLUTION: I. THE CRYSTAL AND MOLECULAR STRUCTURE OF SODIUM ADENYLYL-3',5'-URIDINE HEXAHYDRATE ; _struct.pdbx_model_details ? # _struct_keywords.entry_id ARB002 _struct_keywords.pdbx_keywords RNA _struct_keywords.text 'A-RNA, 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 A 1 N1 ? ? ? 1_555 B U 2 N3 ? ? A A 1 B U 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog2 hydrog ? A A 1 N6 ? ? ? 1_555 B U 2 O4 ? ? A A 1 B U 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog3 hydrog ? A U 2 N3 ? ? ? 1_555 B A 1 N1 ? ? A U 2 B A 3 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog4 hydrog ? A U 2 O4 ? ? ? 1_555 B A 1 N6 ? ? A U 2 B A 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 ARB002 _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 ARB002 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.055479 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.009234 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.057140 _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] 0.104759 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # loop_ _atom_sites_alt.id _atom_sites_alt.details . ? A ? B ? # _atom_sites_footnote.id 1 _atom_sites_footnote.text 'THESE ATOMS AND TWO WATER MOLECULES ARE DISORDERED.' # 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* . A A 1 1 ? 19.132 14.419 -1.039 1.00 10.00 ? ? ? ? ? 1 A A O5* 1 ATOM 2 C C5* . A A 1 1 ? 19.703 15.390 -1.896 1.00 10.00 ? ? ? ? ? 1 A A C5* 1 ATOM 3 C C4* . A A 1 1 ? 19.020 16.729 -1.735 1.00 10.00 ? ? ? ? ? 1 A A C4* 1 ATOM 4 O O4* . A A 1 1 ? 17.657 16.654 -2.188 1.00 10.00 ? ? ? ? ? 1 A A O4* 1 ATOM 5 C C3* . A A 1 1 ? 18.937 17.273 -0.314 1.00 10.00 ? ? ? ? ? 1 A A C3* 1 ATOM 6 O O3* . A A 1 1 ? 20.138 17.956 0.063 1.00 10.00 ? ? ? ? ? 1 A A O3* 1 ATOM 7 C C2* . A A 1 1 ? 17.718 18.229 -0.420 1.00 10.00 ? ? ? ? ? 1 A A C2* 1 ATOM 8 O O2* . A A 1 1 ? 18.030 19.428 -1.137 1.00 10.00 ? ? ? ? ? 1 A A O2* 1 ATOM 9 C C1* . A A 1 1 ? 16.808 17.375 -1.308 1.00 10.00 ? ? ? ? ? 1 A A C1* 1 ATOM 10 N N9 . A A 1 1 ? 16.005 16.412 -0.522 1.00 10.00 ? ? ? ? ? 1 A A N9 1 ATOM 11 C C8 . A A 1 1 ? 16.132 15.040 -0.506 1.00 10.00 ? ? ? ? ? 1 A A C8 1 ATOM 12 N N7 . A A 1 1 ? 15.237 14.447 0.258 1.00 10.00 ? ? ? ? ? 1 A A N7 1 ATOM 13 C C5 . A A 1 1 ? 14.504 15.492 0.717 1.00 10.00 ? ? ? ? ? 1 A A C5 1 ATOM 14 C C6 . A A 1 1 ? 13.354 15.534 1.586 1.00 10.00 ? ? ? ? ? 1 A A C6 1 ATOM 15 N N6 . A A 1 1 ? 12.813 14.402 2.117 1.00 10.00 ? ? ? ? ? 1 A A N6 1 ATOM 16 N N1 . A A 1 1 ? 12.856 16.717 1.880 1.00 10.00 ? ? ? ? ? 1 A A N1 1 ATOM 17 C C2 . A A 1 1 ? 13.410 17.818 1.358 1.00 10.00 ? ? ? ? ? 1 A A C2 1 ATOM 18 N N3 . A A 1 1 ? 14.462 17.928 0.536 1.00 10.00 ? ? ? ? ? 1 A A N3 1 ATOM 19 C C4 . A A 1 1 ? 14.922 16.705 0.246 1.00 10.00 ? ? ? ? ? 1 A A C4 1 ATOM 20 P P . U A 1 2 ? 20.692 17.939 1.577 1.00 10.00 ? ? ? ? ? 2 U A P 1 ATOM 21 O O1P . U A 1 2 ? 21.987 18.646 1.452 1.00 10.00 ? ? ? ? ? 2 U A O1P 1 ATOM 22 O O2P . U A 1 2 ? 20.657 16.538 2.140 1.00 10.00 ? ? ? ? ? 2 U A O2P 1 ATOM 23 O O5* . U A 1 2 ? 19.620 18.752 2.407 1.00 10.00 ? ? ? ? ? 2 U A O5* 1 ATOM 24 C C5* . U A 1 2 ? 19.519 20.201 2.254 1.00 10.00 ? ? ? ? ? 2 U A C5* 1 ATOM 25 C C4* . U A 1 2 ? 18.376 20.695 3.099 1.00 10.00 ? ? ? ? ? 2 U A C4* 1 ATOM 26 O O4* . U A 1 2 ? 17.163 20.081 2.642 1.00 10.00 ? ? ? ? ? 2 U A O4* 1 ATOM 27 C C3* . U A 1 2 ? 18.418 20.389 4.604 1.00 10.00 ? ? ? ? ? 2 U A C3* 1 ATOM 28 O O3* . U A 1 2 ? 19.353 21.153 5.339 1.00 10.00 ? ? ? ? ? 2 U A O3* 1 ATOM 29 C C2* . U A 1 2 ? 16.954 20.613 4.960 1.00 10.00 ? ? ? ? ? 2 U A C2* 1 ATOM 30 O O2* . U A 1 2 ? 16.701 22.018 5.052 1.00 10.00 ? ? ? ? ? 2 U A O2* 1 ATOM 31 C C1* . U A 1 2 ? 16.239 20.046 3.710 1.00 10.00 ? ? ? ? ? 2 U A C1* 1 ATOM 32 N N1 . U A 1 2 ? 15.802 18.656 3.922 1.00 10.00 ? ? ? ? ? 2 U A N1 1 ATOM 33 C C2 . U A 1 2 ? 14.616 18.490 4.561 1.00 10.00 ? ? ? ? ? 2 U A C2 1 ATOM 34 O O2 . U A 1 2 ? 13.865 19.409 4.840 1.00 10.00 ? ? ? ? ? 2 U A O2 1 ATOM 35 N N3 . U A 1 2 ? 14.247 17.195 4.841 1.00 10.00 ? ? ? ? ? 2 U A N3 1 ATOM 36 C C4 . U A 1 2 ? 15.029 16.103 4.561 1.00 10.00 ? ? ? ? ? 2 U A C4 1 ATOM 37 O O4 . U A 1 2 ? 14.610 14.951 4.925 1.00 10.00 ? ? ? ? ? 2 U A O4 1 ATOM 38 C C5 . U A 1 2 ? 16.264 16.330 3.909 1.00 10.00 ? ? ? ? ? 2 U A C5 1 ATOM 39 C C6 . U A 1 2 ? 16.595 17.594 3.633 1.00 10.00 ? ? ? ? ? 2 U A C6 1 ATOM 40 O O5* A A B 1 1 ? 5.603 14.655 9.588 0.73 10.00 ? ? ? ? ? 3 A B O5* 1 ATOM 41 O O5* B A B 1 1 ? 5.357 15.070 11.554 0.27 10.00 ? ? ? ? ? 3 A B O5* 1 ATOM 42 C C5* . A B 1 1 ? 5.041 15.656 10.301 1.00 10.00 ? ? ? ? ? 3 A B C5* 1 ATOM 43 C C4* . A B 1 1 ? 5.786 16.950 10.063 1.00 10.00 ? ? ? ? ? 3 A B C4* 1 ATOM 44 O O4* . A B 1 1 ? 7.150 16.934 10.537 1.00 10.00 ? ? ? ? ? 3 A B O4* 1 ATOM 45 C C3* . A B 1 1 ? 5.918 17.329 8.599 1.00 10.00 ? ? ? ? ? 3 A B C3* 1 ATOM 46 O O3* . A B 1 1 ? 4.700 17.890 8.106 1.00 10.00 ? ? ? ? ? 3 A B O3* 1 ATOM 47 C C2* . A B 1 1 ? 7.088 18.308 8.605 1.00 10.00 ? ? ? ? ? 3 A B C2* 1 ATOM 48 O O2* . A B 1 1 ? 6.671 19.563 9.142 1.00 10.00 ? ? ? ? ? 3 A B O2* 1 ATOM 49 C C1* . A B 1 1 ? 7.996 17.589 9.629 1.00 10.00 ? ? ? ? ? 3 A B C1* 1 ATOM 50 N N9 . A B 1 1 ? 8.863 16.586 8.967 1.00 10.00 ? ? ? ? ? 3 A B N9 1 ATOM 51 C C8 . A B 1 1 ? 8.830 15.243 9.118 1.00 10.00 ? ? ? ? ? 3 A B C8 1 ATOM 52 N N7 . A B 1 1 ? 9.757 14.624 8.401 1.00 10.00 ? ? ? ? ? 3 A B N7 1 ATOM 53 C C5 . A B 1 1 ? 10.433 15.644 7.795 1.00 10.00 ? ? ? ? ? 3 A B C5 1 ATOM 54 C C6 . A B 1 1 ? 11.531 15.639 6.916 1.00 10.00 ? ? ? ? ? 3 A B C6 1 ATOM 55 N N6 . A B 1 1 ? 12.142 14.519 6.475 1.00 10.00 ? ? ? ? ? 3 A B N6 1 ATOM 56 N N1 . A B 1 1 ? 12.008 16.846 6.507 1.00 10.00 ? ? ? ? ? 3 A B N1 1 ATOM 57 C C2 . A B 1 1 ? 11.398 17.968 6.946 1.00 10.00 ? ? ? ? ? 3 A B C2 1 ATOM 58 N N3 . A B 1 1 ? 10.326 18.087 7.744 1.00 10.00 ? ? ? ? ? 3 A B N3 1 ATOM 59 C C4 . A B 1 1 ? 9.912 16.852 8.136 1.00 10.00 ? ? ? ? ? 3 A B C4 1 ATOM 60 P P . U B 1 2 ? 4.137 17.501 6.635 1.00 10.00 ? ? ? ? ? 4 U B P 1 ATOM 61 O O1P . U B 1 2 ? 2.739 18.009 6.656 1.00 10.00 ? ? ? ? ? 4 U B O1P 1 ATOM 62 O O2P . U B 1 2 ? 4.430 16.071 6.314 1.00 10.00 ? ? ? ? ? 4 U B O2P 1 ATOM 63 O O5* . U B 1 2 ? 5.067 18.327 5.649 1.00 10.00 ? ? ? ? ? 4 U B O5* 1 ATOM 64 C C5* . U B 1 2 ? 5.009 19.769 5.688 1.00 10.00 ? ? ? ? ? 4 U B C5* 1 ATOM 65 C C4* . U B 1 2 ? 6.165 20.306 4.889 1.00 10.00 ? ? ? ? ? 4 U B C4* 1 ATOM 66 O O4* . U B 1 2 ? 7.416 19.825 5.467 1.00 10.00 ? ? ? ? ? 4 U B O4* 1 ATOM 67 C C3* . U B 1 2 ? 6.225 19.876 3.425 1.00 10.00 ? ? ? ? ? 4 U B C3* 1 ATOM 68 O O3* . U B 1 2 ? 5.312 20.583 2.618 1.00 10.00 ? ? ? ? ? 4 U B O3* 1 ATOM 69 C C2* . U B 1 2 ? 7.696 20.184 3.121 1.00 10.00 ? ? ? ? ? 4 U B C2* 1 ATOM 70 O O2* . U B 1 2 ? 7.927 21.591 2.980 1.00 10.00 ? ? ? ? ? 4 U B O2* 1 ATOM 71 C C1* . U B 1 2 ? 8.398 19.757 4.439 1.00 10.00 ? ? ? ? ? 4 U B C1* 1 ATOM 72 N N1 . U B 1 2 ? 8.882 18.360 4.347 1.00 10.00 ? ? ? ? ? 4 U B N1 1 ATOM 73 C C2 . U B 1 2 ? 10.124 18.226 3.738 1.00 10.00 ? ? ? ? ? 4 U B C2 1 ATOM 74 O O2 . U B 1 2 ? 10.821 19.165 3.419 1.00 10.00 ? ? ? ? ? 4 U B O2 1 ATOM 75 N N3 . U B 1 2 ? 10.534 16.936 3.506 1.00 10.00 ? ? ? ? ? 4 U B N3 1 ATOM 76 C C4 . U B 1 2 ? 9.770 15.791 3.779 1.00 10.00 ? ? ? ? ? 4 U B C4 1 ATOM 77 O O4 . U B 1 2 ? 10.218 14.685 3.433 1.00 10.00 ? ? ? ? ? 4 U B O4 1 ATOM 78 C C5 . U B 1 2 ? 8.518 16.003 4.410 1.00 10.00 ? ? ? ? ? 4 U B C5 1 ATOM 79 C C6 . U B 1 2 ? 8.134 17.270 4.662 1.00 10.00 ? ? ? ? ? 4 U B C6 1 HETATM 80 NA NA . NA C 2 . ? 12.223 20.940 4.058 1.00 10.00 ? ? ? ? ? 5 NA ? NA 1 HETATM 81 NA NA . NA D 2 . ? 2.516 19.146 8.678 1.00 10.00 ? ? ? ? ? 6 NA ? NA 1 HETATM 82 O O . HOH E 3 . ? 15.548 11.950 1.476 1.00 10.00 ? ? ? ? ? 7 HOH ? O 1 HETATM 83 O O . HOH E 3 . ? 12.269 12.013 0.402 1.00 10.00 ? ? ? ? ? 8 HOH ? O 1 HETATM 84 O O . HOH E 3 . ? 2.663 13.922 5.831 1.00 10.00 ? ? ? ? ? 9 HOH ? O 1 HETATM 85 O O . HOH E 3 . ? 5.845 13.667 6.338 1.00 10.00 ? ? ? ? ? 10 HOH ? O 1 HETATM 86 O O . HOH E 3 . ? 4.884 15.567 3.545 1.00 10.00 ? ? ? ? ? 11 HOH ? O 1 HETATM 87 O O . HOH E 3 . ? 1.415 16.369 4.708 1.00 10.00 ? ? ? ? ? 12 HOH ? O 1 HETATM 88 O O . HOH E 3 . ? 8.679 12.961 1.649 1.00 10.00 ? ? ? ? ? 13 HOH ? O 1 HETATM 89 O O . HOH E 3 . ? 4.725 12.797 3.243 1.00 10.00 ? ? ? ? ? 14 HOH ? O 1 HETATM 90 O O . HOH E 3 . ? 3.606 12.595 8.303 1.00 10.00 ? ? ? ? ? 15 HOH ? O 1 HETATM 91 O O . HOH E 3 . ? 6.396 12.021 1.347 1.00 10.00 ? ? ? ? ? 16 HOH ? O 1 HETATM 92 O O . HOH E 3 . ? 0.741 14.274 2.274 0.37 10.00 ? ? ? ? ? 17 HOH ? O 1 HETATM 93 O O . HOH E 3 . ? 1.730 13.656 2.546 0.63 10.00 ? ? ? ? ? 18 HOH ? O 1 HETATM 94 O O . HOH E 3 . ? 1.126 12.259 9.339 0.46 10.00 ? ? ? ? ? 19 HOH ? O 1 HETATM 95 O O . HOH E 3 . ? 2.814 11.941 0.920 0.54 10.00 ? ? ? ? ? 20 HOH ? O 1 # loop_ _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 1 O O5* ? A A 1 0.8800 -0.0900 0.3700 0.9100 -0.2600 1.2400 ? ? ? ? ? ? 1 A A 2 C C5* ? A A 1 0.6300 -0.1100 0.2200 1.0600 -0.4000 0.7800 ? ? ? ? ? ? 1 A A 3 C C4* ? A A 1 0.3500 -0.1600 0.1000 0.9100 0.2200 0.5000 ? ? ? ? ? ? 1 A A 4 O O4* ? A A 1 0.3900 -0.1600 0.0500 1.1900 -0.2200 0.4400 ? ? ? ? ? ? 1 A A 5 C C3* ? A A 1 0.3400 -0.0600 0.0400 0.5500 0.0000 0.4000 ? ? ? ? ? ? 1 A A 6 O O3* ? A A 1 0.3400 -0.1400 -0.0300 0.5600 -0.0400 0.3400 ? ? ? ? ? ? 1 A A 7 C C2* ? A A 1 0.5300 -0.1000 0.0100 1.0800 -0.0800 0.7000 ? ? ? ? ? ? 1 A A 8 O O2* ? A A 1 0.6300 -0.0100 0.1200 0.6500 0.3900 0.8200 ? ? ? ? ? ? 1 A A 9 C C1* ? A A 1 0.3900 -0.1400 -0.0300 0.8100 -0.0300 0.4100 ? ? ? ? ? ? 1 A A 10 N N9 ? A A 1 0.4300 -0.0700 0.0900 0.5900 -0.0700 0.4900 ? ? ? ? ? ? 1 A A 11 C C8 ? A A 1 0.5600 -0.1200 0.3800 0.7300 -0.2100 0.8900 ? ? ? ? ? ? 1 A A 12 N N7 ? A A 1 0.5500 -0.0800 0.2700 0.5400 -0.1600 0.7800 ? ? ? ? ? ? 1 A A 13 C C5 ? A A 1 0.4300 -0.0400 0.1000 0.5400 -0.0700 0.4700 ? ? ? ? ? ? 1 A A 14 C C6 ? A A 1 0.3900 -0.0100 0.0300 0.6300 -0.0200 0.4100 ? ? ? ? ? ? 1 A A 15 N N6 ? A A 1 0.5700 -0.0600 0.0200 0.5700 0.0100 0.6700 ? ? ? ? ? ? 1 A A 16 N N1 ? A A 1 0.5500 -0.0400 0.1600 0.4400 -0.0500 0.5400 ? ? ? ? ? ? 1 A A 17 C C2 ? A A 1 0.5000 0.0300 0.1200 0.4900 -0.1000 0.6200 ? ? ? ? ? ? 1 A A 18 N N3 ? A A 1 0.5100 0.0500 0.1100 0.5500 0.0400 0.6000 ? ? ? ? ? ? 1 A A 19 C C4 ? A A 1 0.3500 0.0300 0.0400 0.6300 -0.0200 0.4100 ? ? ? ? ? ? 1 A A 20 P P ? U A 2 0.3700 -0.0400 0.0300 0.4300 0.0100 0.3400 ? ? ? ? ? ? 2 U A 21 O O1P ? U A 2 0.3500 -0.1600 0.0400 0.5800 -0.0100 0.5000 ? ? ? ? ? ? 2 U A 22 O O2P ? U A 2 0.7300 0.0100 0.0300 0.3900 0.1500 0.5200 ? ? ? ? ? ? 2 U A 23 O O5* ? U A 2 0.6100 -0.0100 0.2300 0.4000 -0.0200 0.4800 ? ? ? ? ? ? 2 U A 24 C C5* ? U A 2 0.6000 0.0000 0.2400 0.4300 0.0900 0.5600 ? ? ? ? ? ? 2 U A 25 C C4* ? U A 2 0.5100 -0.0100 0.1200 0.3600 0.0600 0.4400 ? ? ? ? ? ? 2 U A 26 O O4* ? U A 2 0.5600 -0.1000 0.1200 0.5500 0.0900 0.4000 ? ? ? ? ? ? 2 U A 27 C C3* ? U A 2 0.5700 -0.1300 0.0800 0.3700 0.0200 0.4300 ? ? ? ? ? ? 2 U A 28 O O3* ? U A 2 0.7600 -0.1300 0.0000 0.4600 0.1100 0.4500 ? ? ? ? ? ? 2 U A 29 C C2* ? U A 2 0.7400 -0.0100 0.3400 0.4900 0.0100 0.5200 ? ? ? ? ? ? 2 U A 30 O O2* ? U A 2 1.0400 -0.0400 0.4400 0.8000 0.1400 1.0800 ? ? ? ? ? ? 2 U A 31 C C1* ? U A 2 0.5000 0.0100 0.2100 0.3800 0.1000 0.6400 ? ? ? ? ? ? 2 U A 32 N N1 ? U A 2 0.3600 0.0400 0.1800 0.3900 0.0100 0.5500 ? ? ? ? ? ? 2 U A 33 C C2 ? U A 2 0.4000 -0.0700 -0.0600 0.5300 0.0600 0.4100 ? ? ? ? ? ? 2 U A 34 O O2 ? U A 2 0.5000 0.1200 0.2800 0.3900 0.0900 0.9900 ? ? ? ? ? ? 2 U A 35 N N3 ? U A 2 0.3900 0.0600 0.0700 0.3200 -0.0300 0.4900 ? ? ? ? ? ? 2 U A 36 C C4 ? U A 2 0.4400 -0.0100 0.0600 0.5000 -0.0100 0.3500 ? ? ? ? ? ? 2 U A 37 O O4 ? U A 2 0.5400 -0.0400 0.1800 0.4000 -0.0600 0.6300 ? ? ? ? ? ? 2 U A 38 C C5 ? U A 2 0.4900 0.0100 0.2300 0.4400 -0.0300 0.5700 ? ? ? ? ? ? 2 U A 39 C C6 ? U A 2 0.6000 -0.0300 0.1400 0.5900 0.0000 0.6000 ? ? ? ? ? ? 2 U A 40 O O5* A A B 1 0.8100 -0.1700 0.1000 0.6400 0.1700 1.0000 ? ? ? ? ? ? 3 A B 41 O O5* B A B 1 0.6500 -0.1700 0.4000 1.2600 0.3400 1.0500 ? ? ? ? ? ? 3 A B 42 C C5* ? A B 1 1.2300 -0.0600 0.2300 0.5600 0.1500 0.5500 ? ? ? ? ? ? 3 A B 43 C C4* ? A B 1 0.3700 0.0900 0.1100 0.6500 0.0200 0.4400 ? ? ? ? ? ? 3 A B 44 O O4* ? A B 1 0.4400 0.0500 0.1100 0.7700 0.0700 0.3800 ? ? ? ? ? ? 3 A B 45 C C3* ? A B 1 0.3600 0.0100 0.0600 0.3900 -0.0600 0.3600 ? ? ? ? ? ? 3 A B 46 O O3* ? A B 1 0.4200 0.0300 0.0300 0.4600 -0.0500 0.3700 ? ? ? ? ? ? 3 A B 47 C C2* ? A B 1 0.4200 0.0000 0.0800 0.4800 -0.0100 0.4600 ? ? ? ? ? ? 3 A B 48 O O2* ? A B 1 0.6000 0.0300 0.1200 0.3400 -0.1500 0.7500 ? ? ? ? ? ? 3 A B 49 C C1* ? A B 1 0.4800 0.0100 0.0500 0.5200 -0.0700 0.3700 ? ? ? ? ? ? 3 A B 50 N N9 ? A B 1 0.3800 -0.0100 0.0500 0.4100 0.0000 0.4200 ? ? ? ? ? ? 3 A B 51 C C8 ? A B 1 0.5000 -0.0300 0.1700 0.4300 0.0700 0.5200 ? ? ? ? ? ? 3 A B 52 N N7 ? A B 1 0.5000 -0.0200 0.1800 0.3600 0.0200 0.6000 ? ? ? ? ? ? 3 A B 53 C C5 ? A B 1 0.3700 -0.0300 0.0700 0.3900 0.0300 0.3700 ? ? ? ? ? ? 3 A B 54 C C6 ? A B 1 0.3700 -0.0400 0.1000 0.5000 0.0100 0.4100 ? ? ? ? ? ? 3 A B 55 N N6 ? A B 1 0.5400 0.0300 0.1900 0.4100 -0.0500 0.6500 ? ? ? ? ? ? 3 A B 56 N N1 ? A B 1 0.4300 -0.0400 0.1500 0.3800 0.0100 0.4900 ? ? ? ? ? ? 3 A B 57 C C2 ? A B 1 0.5200 -0.0300 0.1200 0.4400 0.1100 0.5200 ? ? ? ? ? ? 3 A B 58 N N3 ? A B 1 0.4800 -0.0300 0.1500 0.4200 0.0900 0.5400 ? ? ? ? ? ? 3 A B 59 C C4 ? A B 1 0.3300 -0.0400 0.0200 0.5300 -0.0600 0.3000 ? ? ? ? ? ? 3 A B 60 P P ? U B 2 0.4300 0.0000 0.0900 0.3600 -0.0200 0.3400 ? ? ? ? ? ? 4 U B 61 O O1P ? U B 2 0.4100 0.0200 0.0500 0.5500 -0.0900 0.4700 ? ? ? ? ? ? 4 U B 62 O O2P ? U B 2 0.7100 0.0500 0.0500 0.3100 -0.0800 0.5500 ? ? ? ? ? ? 4 U B 63 O O5* ? U B 2 0.6700 -0.0600 0.2800 0.3600 -0.0200 0.4800 ? ? ? ? ? ? 4 U B 64 C C5* ? U B 2 0.7000 0.0800 0.2600 0.4100 0.0400 0.4000 ? ? ? ? ? ? 4 U B 65 C C4* ? U B 2 0.4600 0.0100 0.0300 0.4100 -0.0700 0.3800 ? ? ? ? ? ? 4 U B 66 O O4* ? U B 2 0.4700 0.0700 0.0500 0.5500 -0.0300 0.3100 ? ? ? ? ? ? 4 U B 67 C C3* ? U B 2 0.4500 -0.0100 0.0700 0.3200 0.0000 0.2700 ? ? ? ? ? ? 4 U B 68 O O3* ? U B 2 0.4500 0.0100 0.0100 0.4100 0.0000 0.4100 ? ? ? ? ? ? 4 U B 69 C C2* ? U B 2 0.4400 -0.0300 0.1700 0.4600 -0.0500 0.4100 ? ? ? ? ? ? 4 U B 70 O O2* ? U B 2 0.4800 -0.0800 0.1400 0.3600 0.1100 0.6700 ? ? ? ? ? ? 4 U B 71 C C1* ? U B 2 0.4300 0.0100 0.0700 0.3900 0.0300 0.4400 ? ? ? ? ? ? 4 U B 72 N N1 ? U B 2 0.3700 0.0000 0.1600 0.4100 0.0100 0.5000 ? ? ? ? ? ? 4 U B 73 C C2 ? U B 2 0.4300 0.1100 0.0100 0.5100 0.0000 0.4400 ? ? ? ? ? ? 4 U B 74 O O2 ? U B 2 0.5600 -0.1400 0.2100 0.4300 -0.0200 0.8900 ? ? ? ? ? ? 4 U B 75 N N3 ? U B 2 0.4200 0.0300 0.0600 0.3900 0.0400 0.5500 ? ? ? ? ? ? 4 U B 76 C C4 ? U B 2 0.6600 0.0900 0.1600 0.4300 0.0900 0.5100 ? ? ? ? ? ? 4 U B 77 O O4 ? U B 2 0.8700 0.1900 0.4200 0.5100 0.1900 0.8600 ? ? ? ? ? ? 4 U B 78 C C5 ? U B 2 0.7600 0.0500 0.4000 0.4700 0.1100 0.7200 ? ? ? ? ? ? 4 U B 79 C C6 ? U B 2 0.4900 0.0600 0.1500 0.5800 0.1500 0.4800 ? ? ? ? ? ? 4 U B 80 NA NA ? NA C . 0.5400 -0.0100 0.1800 0.4800 0.0300 1.3600 ? ? ? ? ? ? 5 NA ? 81 NA NA ? NA D . 0.5600 -0.0200 0.1700 0.5800 -0.0400 0.4300 ? ? ? ? ? ? 6 NA ? 82 O O ? HOH E . 0.5800 0.0600 0.0600 0.5600 -0.1100 0.6100 ? ? ? ? ? ? 7 HOH ? 83 O O ? HOH E . 0.6000 0.0300 0.1500 0.4900 0.0400 0.5400 ? ? ? ? ? ? 8 HOH ? 84 O O ? HOH E . 0.7700 0.1300 0.3900 0.5800 0.0100 1.6000 ? ? ? ? ? ? 9 HOH ? 85 O O ? HOH E . 0.6400 0.1300 -0.2400 0.6800 -0.4800 2.1700 ? ? ? ? ? ? 10 HOH ? 86 O O ? HOH E . 0.8900 0.2200 0.2000 0.9000 0.0300 0.5800 ? ? ? ? ? ? 11 HOH ? 87 O O ? HOH E . 0.9600 -0.2400 0.0400 1.7300 0.3800 1.0000 ? ? ? ? ? ? 12 HOH ? 88 O O ? HOH E . 2.0600 0.4500 -0.0800 0.8600 0.0200 1.4000 ? ? ? ? ? ? 13 HOH ? 89 O O ? HOH E . 3.2400 -0.3800 0.4500 0.8400 0.0000 1.0300 ? ? ? ? ? ? 14 HOH ? 90 O O ? HOH E . 5.2800 -0.8500 0.3800 2.4200 -0.0700 1.8600 ? ? ? ? ? ? 15 HOH ? 91 O O ? HOH E . 3.3700 -0.2300 0.8900 1.0600 1.0700 5.1200 ? ? ? ? ? ? 16 HOH ? 92 O O ? HOH E . 1.3600 -0.3000 0.3800 1.2500 0.0800 0.5700 ? ? ? ? ? ? 17 HOH ? 93 O O ? HOH E . 2.5300 -1.1100 0.6600 3.5700 0.4600 2.1900 ? ? ? ? ? ? 18 HOH ? 94 O O ? HOH E . 1.1600 -0.2800 -0.9900 0.7100 -0.7000 3.4900 ? ? ? ? ? ? 19 HOH ? 95 O O ? HOH E . 2.2900 -0.5200 -0.2800 1.2200 0.1300 6.7100 ? ? ? ? ? ? 20 HOH ? # _database_PDB_remark.id 1 _database_PDB_remark.text 'THE ANISOTROPIC U VALUES ARE MULTIPLIED BY 10^5' # 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 A 1 1 1 A A A A 1 2 U 2 2 2 U U A B 1 1 A 1 3 3 A A B B 1 2 U 2 4 4 U U 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 #