data_URB003 # _entry.id URB003 # _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 URB003 _database.code_CSD CAADNS10 # loop_ _database_2.database_id _database_2.database_code NDB URB003 RCSB URB003 # 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 'Einspahr, H.' 'Cook, W.J.' 'Bugg, C.E.' # _citation.id primary _citation.title ;Conformational Flexibility in Single-Stranded Oligonucleotides: Crystal Structure of a Hydrated Calcium Salt of Adenylyl-(3'-5')-Adenosine ; _citation.journal_abbrev Biochemistry _citation.journal_volume 20 _citation.page_first 5788 _citation.page_last 5794 _citation.year 1981 _citation.journal_id_ASTM BICHAW _citation.country US _citation.journal_id_ISSN 0006-2960 _citation.journal_id_CSD 0033 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Einspahr, H.' primary 'Cook, W.J.' primary 'Bugg, C.E.' # _cell.entry_id URB003 _cell.length_a 30.614 _cell.length_b 17.894 _cell.length_c 5.373 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id URB003 _symmetry.space_group_name_H-M 'P 21 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(*AP*A)-3') ; 613.460 1 ? 2 non-polymer syn 'CALCIUM ION' 40.080 1 ? 3 water nat water 18.015 8 ? # _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 A # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight A 'RNA linking' y 'ADENOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O7 P1' 347.224 CA non-polymer . 'CALCIUM ION' ? 'CA1 2+' 40.080 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id URB003 _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 'SLOW COOLING' _exptl_crystal_grow.temp ? _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.pH ? _exptl_crystal_grow.pdbx_details ? _exptl_crystal_grow.pdbx_pH_range ? # loop_ _exptl_crystal_grow_comp.crystal_id _exptl_crystal_grow_comp.id _exptl_crystal_grow_comp.sol_id _exptl_crystal_grow_comp.name _exptl_crystal_grow_comp.volume _exptl_crystal_grow_comp.conc _exptl_crystal_grow_comp.details 1 1 1 WATER 1 2 3 1 2 1 CABR2 4 5 6 # _diffrn.id 1 _diffrn.ambient_temp 295.00 _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 URB003 ? ? ? 1.000 1833 ? ? ? ? ? ? ? ? URB003 ? 1.000 ? ? 1499 ? ? ? ? ? ? ? ? # _computing.entry_id URB003 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ORFLS _computing.pdbx_structure_refinement_method 'FULL MATRIX LEAST SQUARES' # _refine.entry_id URB003 _refine.ls_number_reflns_obs 1499 _refine.ls_number_reflns_all ? _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F 1.000 _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 1.000 _refine.ls_percent_reflns_obs ? _refine.ls_R_factor_obs 0.0660000 _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 ; THE ANISOTROPIC U VALUES HAVE BEEN MULTIPLIED BY 10^5. THE TEMPERATURE FACTOR GIVEN IN THE *ATOM* RECORDS IS THE VALUE FOR U(EQUIVALENT). THIS IS DERIVED FROM THE FORMULA U(EQUIVALENT)=(1/3)*( U(1,1) + U(2,2) + U(3,3) ) THESE U(EQUIVALENT) VALUES HAVE BEEN MULTIPLIED BY 8*PI**2 IN ORDER TO GET COMPARABLE B VALUES. THE ISOTROPIC U VALUES OF THE HYDROGEN ATOMS HAVE BEEN MULTIPLIED BY 8*PI*2 IN ORDER TO GET B VALUES. ; _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 ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 65 _refine_hist.pdbx_number_atoms_ligand 1 _refine_hist.number_atoms_solvent 10 _refine_hist.number_atoms_total 76 _refine_hist.d_res_high 1.000 _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 URB003 _struct.title ;CONFORMATIONAL FLEXIBILITY IN SINGLE-STRANDED OLIGONUCLEOTIDES: CRYSTAL STRUCTURE OF A HYDRATED CALCIUM SALT OF ADENYLYL-(3'-5')-ADENOSINE ; _struct.pdbx_model_details ? # _struct_keywords.entry_id URB003 _struct_keywords.pdbx_keywords RNA _struct_keywords.text 'U-RNA, SINGLE STRAND, OPEN' # loop_ _struct_asym.id _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N 1 ? B N 2 ? C 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 # 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 N6 ? ? ? 1_555 A A 2 N1 ? ? A A 1 A A 2 4_468 ? ? ? ? ? ? 'A-A MISPAIR' hydrog2 hydrog ? A A 1 N1 ? ? ? 1_555 A A 2 N6 ? ? A A 1 A A 2 4_468 ? ? ? ? ? ? 'A-A MISPAIR' # _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 URB003 _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 URB003 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.032665 _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] 0.055885 _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] 0.186116 _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 H P CA # 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 ? 24.834 13.712 5.190 1.00 10.00 ? ? ? ? ? 1 A A O5* 1 ATOM 2 C C5* . A A 1 1 ? 24.837 13.641 3.777 1.00 10.00 ? ? ? ? ? 1 A A C5* 1 ATOM 3 C C4* . A A 1 1 ? 25.201 14.970 3.159 1.00 10.00 ? ? ? ? ? 1 A A C4* 1 ATOM 4 O O4* . A A 1 1 ? 24.139 15.935 3.374 1.00 10.00 ? ? ? ? ? 1 A A O4* 1 ATOM 5 C C3* . A A 1 1 ? 26.481 15.611 3.691 1.00 10.00 ? ? ? ? ? 1 A A C3* 1 ATOM 6 O O3* . A A 1 1 ? 27.109 16.344 2.633 1.00 10.00 ? ? ? ? ? 1 A A O3* 1 ATOM 7 C C2* . A A 1 1 ? 25.951 16.579 4.755 1.00 10.00 ? ? ? ? ? 1 A A C2* 1 ATOM 8 O O2* . A A 1 1 ? 26.711 17.744 5.013 1.00 10.00 ? ? ? ? ? 1 A A O2* 1 ATOM 9 C C1* . A A 1 1 ? 24.601 17.023 4.110 1.00 10.00 ? ? ? ? ? 1 A A C1* 1 ATOM 10 N N9 . A A 1 1 ? 23.606 17.373 5.126 1.00 10.00 ? ? ? ? ? 1 A A N9 1 ATOM 11 C C8 . A A 1 1 ? 23.273 18.662 5.394 1.00 10.00 ? ? ? ? ? 1 A A C8 1 ATOM 12 N N7 . A A 1 1 ? 22.397 18.771 6.405 1.00 10.00 ? ? ? ? ? 1 A A N7 1 ATOM 13 C C5 . A A 1 1 ? 22.097 17.427 6.711 1.00 10.00 ? ? ? ? ? 1 A A C5 1 ATOM 14 C C6 . A A 1 1 ? 21.249 16.862 7.694 1.00 10.00 ? ? ? ? ? 1 A A C6 1 ATOM 15 N N6 . A A 1 1 ? 20.536 17.626 8.538 1.00 10.00 ? ? ? ? ? 1 A A N6 1 ATOM 16 N N1 . A A 1 1 ? 21.124 15.552 7.732 1.00 10.00 ? ? ? ? ? 1 A A N1 1 ATOM 17 C C2 . A A 1 1 ? 21.886 14.823 6.937 1.00 10.00 ? ? ? ? ? 1 A A C2 1 ATOM 18 N N3 . A A 1 1 ? 22.774 15.251 5.996 1.00 10.00 ? ? ? ? ? 1 A A N3 1 ATOM 19 C C4 . A A 1 1 ? 22.829 16.559 5.943 1.00 10.00 ? ? ? ? ? 1 A A C4 1 ATOM 20 H 1H15 . A A 1 1 ? 19.868 17.178 9.118 1.00 3.32 ? ? ? ? ? 1 A A 1H15 1 ATOM 21 H 2H15 . A A 1 1 ? 20.573 18.520 8.511 1.00 3.32 ? ? ? ? ? 1 A A 2H15 1 ATOM 22 H 'H 9' . A A 1 1 ? 24.828 17.751 3.482 1.00 2.21 ? ? ? ? ? 1 A A 'H 9' 1 ATOM 23 H 'H 8' . A A 1 1 ? 27.461 17.518 5.577 1.00 2.05 ? ? ? ? ? 1 A A 'H 8' 1 ATOM 24 H 'H 7' . A A 1 1 ? 25.777 16.140 5.620 1.00 1.89 ? ? ? ? ? 1 A A 'H 7' 1 ATOM 25 H 'H 5' . A A 1 1 ? 27.002 14.941 4.159 1.00 1.66 ? ? ? ? ? 1 A A 'H 5' 1 ATOM 26 H 'H 3' . A A 1 1 ? 25.348 14.816 2.187 1.00 3.08 ? ? ? ? ? 1 A A 'H 3' 1 ATOM 27 H '1H 2' . A A 1 1 ? 24.001 13.349 3.433 1.00 2.68 ? ? ? ? ? 1 A A '1H 2' 1 ATOM 28 H '2H 2' . A A 1 1 ? 25.471 12.955 3.471 1.00 2.68 ? ? ? ? ? 1 A A '2H 2' 1 ATOM 29 H 'H 1' . A A 1 1 ? 24.032 14.315 5.642 1.00 3.55 ? ? ? ? ? 1 A A 'H 1' 1 ATOM 30 H 1H1 . A A 1 1 ? 23.787 19.451 4.943 1.00 3.71 ? ? ? ? ? 1 A A 1H1 1 ATOM 31 H 7H1 . A A 1 1 ? 21.767 13.868 7.125 1.00 3.16 ? ? ? ? ? 1 A A 7H1 1 ATOM 32 P P . A A 1 2 ? 28.704 16.334 2.462 1.00 10.00 ? ? ? ? ? 2 A A P 1 ATOM 33 O O1P . A A 1 2 ? 29.414 16.713 3.707 1.00 10.00 ? ? ? ? ? 2 A A O1P 1 ATOM 34 O O2P . A A 1 2 ? 28.912 17.139 1.209 1.00 10.00 ? ? ? ? ? 2 A A O2P 1 ATOM 35 O O5* . A A 1 2 ? 29.068 14.795 2.219 1.00 10.00 ? ? ? ? ? 2 A A O5* 1 ATOM 36 C C5* . A A 1 2 ? 28.541 14.075 1.091 1.00 10.00 ? ? ? ? ? 2 A A C5* 1 ATOM 37 C C4* . A A 1 2 ? 28.918 12.646 1.204 1.00 10.00 ? ? ? ? ? 2 A A C4* 1 ATOM 38 O O4* . A A 1 2 ? 30.314 12.465 0.919 1.00 10.00 ? ? ? ? ? 2 A A O4* 1 ATOM 39 C C3* . A A 1 2 ? 28.707 12.009 2.563 1.00 10.00 ? ? ? ? ? 2 A A C3* 1 ATOM 40 O O3* . A A 1 2 ? 27.381 11.667 2.880 1.00 10.00 ? ? ? ? ? 2 A A O3* 1 ATOM 41 C C2* . A A 1 2 ? 29.653 10.790 2.493 1.00 10.00 ? ? ? ? ? 2 A A C2* 1 ATOM 42 O O2* . A A 1 2 ? 29.080 9.793 1.676 1.00 10.00 ? ? ? ? ? 2 A A O2* 1 ATOM 43 C C1* . A A 1 2 ? 30.834 11.440 1.746 1.00 10.00 ? ? ? ? ? 2 A A C1* 1 ATOM 44 N N9 . A A 1 2 ? 31.774 12.039 2.697 1.00 10.00 ? ? ? ? ? 2 A A N9 1 ATOM 45 C C8 . A A 1 2 ? 31.927 13.363 3.041 1.00 10.00 ? ? ? ? ? 2 A A C8 1 ATOM 46 N N7 . A A 1 2 ? 32.766 13.599 4.008 1.00 10.00 ? ? ? ? ? 2 A A N7 1 ATOM 47 C C5 . A A 1 2 ? 33.201 12.309 4.384 1.00 10.00 ? ? ? ? ? 2 A A C5 1 ATOM 48 C C6 . A A 1 2 ? 34.027 11.826 5.384 1.00 10.00 ? ? ? ? ? 2 A A C6 1 ATOM 49 N N6 . A A 1 2 ? 34.695 12.622 6.222 1.00 10.00 ? ? ? ? ? 2 A A N6 1 ATOM 50 N N1 . A A 1 2 ? 34.193 10.520 5.523 1.00 10.00 ? ? ? ? ? 2 A A N1 1 ATOM 51 C C2 . A A 1 2 ? 33.532 9.707 4.648 1.00 10.00 ? ? ? ? ? 2 A A C2 1 ATOM 52 N N3 . A A 1 2 ? 32.736 10.035 3.659 1.00 10.00 ? ? ? ? ? 2 A A N3 1 ATOM 53 C C4 . A A 1 2 ? 32.592 11.350 3.605 1.00 10.00 ? ? ? ? ? 2 A A C4 1 ATOM 54 H 1H18 . A A 1 2 ? 35.298 12.257 6.915 1.00 3.47 ? ? ? ? ? 2 A A 1H18 1 ATOM 55 H 2H18 . A A 1 2 ? 34.655 13.564 6.179 1.00 3.47 ? ? ? ? ? 2 A A 2H18 1 ATOM 56 H 'H 9' . A A 1 2 ? 26.818 11.524 2.133 1.00 3.55 ? ? ? ? ? 2 A A 'H 9' 1 ATOM 57 H 'H 8' . A A 1 2 ? 28.991 12.669 3.278 1.00 2.53 ? ? ? ? ? 2 A A 'H 8' 1 ATOM 58 H 'H 6' . A A 1 2 ? 28.349 12.150 0.537 1.00 1.74 ? ? ? ? ? 2 A A 'H 6' 1 ATOM 59 H '1H 5' . A A 1 2 ? 28.808 14.440 0.236 1.00 2.21 ? ? ? ? ? 2 A A '1H 5' 1 ATOM 60 H '2H 5' . A A 1 2 ? 27.522 14.154 1.053 1.00 2.21 ? ? ? ? ? 2 A A '2H 5' 1 ATOM 61 H 0H2 . A A 1 2 ? 33.645 8.768 4.841 1.00 3.47 ? ? ? ? ? 2 A A 0H2 1 ATOM 62 H 0H1 . A A 1 2 ? 29.940 10.432 3.374 1.00 1.89 ? ? ? ? ? 2 A A 0H1 1 ATOM 63 H 1H1 . A A 1 2 ? 28.869 9.126 2.348 1.00 3.40 ? ? ? ? ? 2 A A 1H1 1 ATOM 64 H 2H1 . A A 1 2 ? 31.226 10.754 1.187 1.00 1.74 ? ? ? ? ? 2 A A 2H1 1 ATOM 65 H 4H1 . A A 1 2 ? 31.471 14.047 2.601 1.00 4.11 ? ? ? ? ? 2 A A 4H1 1 HETATM 66 CA CA . CA B 2 . ? 30.614 17.894 5.213 1.00 10.00 ? ? ? ? ? 3 CA ? CA 1 HETATM 67 O O . HOH C 3 . ? 29.328 19.846 5.663 1.00 10.00 ? ? ? ? ? 4 HOH ? O 1 HETATM 68 O O . HOH C 3 . ? 25.688 11.259 6.061 1.00 10.00 ? ? ? ? ? 5 HOH ? O 1 HETATM 69 O O . HOH C 3 . ? 26.261 20.204 3.912 0.50 7.03 ? ? ? ? ? 6 HOH ? O 1 HETATM 70 O O . HOH C 3 . ? 26.613 20.129 6.523 0.50 4.90 ? ? ? ? ? 7 HOH ? O 1 HETATM 71 O O . HOH C 3 . ? 24.298 20.542 8.086 0.50 10.66 ? ? ? ? ? 8 HOH ? O 1 HETATM 72 O O . HOH C 3 . ? 27.299 19.789 8.000 0.50 5.76 ? ? ? ? ? 9 HOH ? O 1 HETATM 73 H 1H . HOH C 3 . ? 28.471 20.041 6.071 1.00 4.34 ? ? ? ? ? 10 HOH ? H1 1 HETATM 74 H 2H . HOH C 3 . ? 29.083 20.399 4.836 1.00 4.34 ? ? ? ? ? 10 HOH ? H2 1 HETATM 75 H 1H . HOH C 3 . ? 25.103 11.989 5.749 1.00 4.97 ? ? ? ? ? 11 HOH ? H1 1 HETATM 76 H 2H . HOH C 3 . ? 25.410 10.557 5.480 1.00 4.97 ? ? ? ? ? 11 HOH ? H2 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 0.5700 0.0200 0.2000 0.4100 0.0400 0.3800 ? ? ? ? ? ? 1 A A 2 C C5* ? A A 1 0.3800 -0.0600 0.1000 0.4200 -0.1600 0.5300 ? ? ? ? ? ? 1 A A 3 C C4* ? A A 1 0.3600 -0.0800 0.0200 0.5000 -0.1400 0.1600 ? ? ? ? ? ? 1 A A 4 O O4* ? A A 1 0.3000 -0.0500 -0.0400 0.4800 0.0100 0.3000 ? ? ? ? ? ? 1 A A 5 C C3* ? A A 1 0.3100 0.0000 0.0100 0.3600 0.0900 0.3100 ? ? ? ? ? ? 1 A A 6 O O3* ? A A 1 0.2500 -0.0500 0.0600 0.4900 0.0200 0.2100 ? ? ? ? ? ? 1 A A 7 C C2* ? A A 1 0.2200 0.0200 -0.0100 0.4600 0.1100 0.2800 ? ? ? ? ? ? 1 A A 8 O O2* ? A A 1 0.2500 -0.0700 -0.0500 0.5000 -0.1700 0.3900 ? ? ? ? ? ? 1 A A 9 C C1* ? A A 1 0.3600 0.1400 0.0100 0.4600 0.0300 0.1500 ? ? ? ? ? ? 1 A A 10 N N9 ? A A 1 0.3500 0.1700 -0.0600 0.3500 0.0400 0.5300 ? ? ? ? ? ? 1 A A 11 C C8 ? A A 1 0.3800 0.0800 0.1200 0.5300 0.2300 0.6800 ? ? ? ? ? ? 1 A A 12 N N7 ? A A 1 0.4800 0.1900 0.2000 0.4200 0.0200 0.5700 ? ? ? ? ? ? 1 A A 13 C C5 ? A A 1 0.3600 0.0400 0.1200 0.2500 0.1100 0.5400 ? ? ? ? ? ? 1 A A 14 C C6 ? A A 1 0.2700 0.1300 -0.0800 0.6500 -0.1300 0.3700 ? ? ? ? ? ? 1 A A 15 N N6 ? A A 1 0.5100 -0.0100 0.3000 0.4700 -0.0200 0.5300 ? ? ? ? ? ? 1 A A 16 N N1 ? A A 1 0.3500 0.0700 -0.0400 0.3400 -0.1300 0.4400 ? ? ? ? ? ? 1 A A 17 C C2 ? A A 1 0.4500 -0.0400 0.0300 0.4700 0.1000 0.2800 ? ? ? ? ? ? 1 A A 18 N N3 ? A A 1 0.4800 0.0200 0.1100 0.2400 0.0000 0.3100 ? ? ? ? ? ? 1 A A 19 C C4 ? A A 1 0.2700 0.0300 0.0300 0.4600 0.0700 0.2900 ? ? ? ? ? ? 1 A A 32 P P ? A A 2 0.3100 -0.0400 0.0100 0.3200 -0.0100 0.2300 ? ? ? ? ? ? 2 A A 33 O O1P ? A A 2 0.3700 -0.0900 -0.0700 0.4400 -0.0600 0.2900 ? ? ? ? ? ? 2 A A 34 O O2P ? A A 2 0.3900 -0.0200 0.0600 0.3600 0.1600 0.2100 ? ? ? ? ? ? 2 A A 35 O O5* ? A A 2 0.3700 0.0200 -0.0300 0.3000 -0.0200 0.2100 ? ? ? ? ? ? 2 A A 36 C C5* ? A A 2 0.5000 0.0900 -0.1700 0.3200 0.0700 0.2300 ? ? ? ? ? ? 2 A A 37 C C4* ? A A 2 0.3000 0.0500 -0.1100 0.4300 0.1500 0.2800 ? ? ? ? ? ? 2 A A 38 O O4* ? A A 2 0.3700 -0.0500 -0.0200 0.4600 0.1700 0.3300 ? ? ? ? ? ? 2 A A 39 C C3* ? A A 2 0.3700 -0.0300 -0.0600 0.3000 -0.1100 0.4800 ? ? ? ? ? ? 2 A A 40 O O3* ? A A 2 0.4600 -0.0900 0.0100 0.6000 0.1300 0.5000 ? ? ? ? ? ? 2 A A 41 C C2* ? A A 2 0.2900 0.0600 0.0600 0.3300 0.0700 0.3500 ? ? ? ? ? ? 2 A A 42 O O2* ? A A 2 0.4600 -0.0900 -0.1600 0.3600 0.0500 0.4300 ? ? ? ? ? ? 2 A A 43 C C1* ? A A 2 0.4800 0.0000 0.0200 0.1800 -0.0200 0.3900 ? ? ? ? ? ? 2 A A 44 N N9 ? A A 2 0.3500 -0.1500 -0.0400 0.2700 0.0100 0.5000 ? ? ? ? ? ? 2 A A 45 C C8 ? A A 2 0.4100 0.1100 0.0300 0.4300 0.1700 0.5100 ? ? ? ? ? ? 2 A A 46 N N7 ? A A 2 0.3700 0.0300 -0.1200 0.3900 0.0200 0.5800 ? ? ? ? ? ? 2 A A 47 C C5 ? A A 2 0.3400 -0.0100 -0.0900 0.2700 0.0800 0.4000 ? ? ? ? ? ? 2 A A 48 C C6 ? A A 2 0.4200 -0.1000 0.0300 0.4600 -0.1900 0.3500 ? ? ? ? ? ? 2 A A 49 N N6 ? A A 2 0.5400 0.0700 -0.1800 0.4600 -0.1100 0.6400 ? ? ? ? ? ? 2 A A 50 N N1 ? A A 2 0.3400 -0.0200 -0.1100 0.4100 -0.1100 0.3900 ? ? ? ? ? ? 2 A A 51 C C2 ? A A 2 0.4500 0.0500 -0.0200 0.3600 0.1000 0.6400 ? ? ? ? ? ? 2 A A 52 N N3 ? A A 2 0.4400 -0.0600 -0.1100 0.3300 0.1200 0.3900 ? ? ? ? ? ? 2 A A 53 C C4 ? A A 2 0.3400 -0.0200 0.0300 0.2700 0.0900 0.3900 ? ? ? ? ? ? 2 A A 66 CA CA ? CA B . 0.2600 -0.0400 0.0000 0.3300 0.0000 0.2300 ? ? ? ? ? ? 3 CA ? 67 O O ? HOH C . 0.5900 0.2700 0.1300 0.5500 -0.0300 0.5300 ? ? ? ? ? ? 4 HOH ? 68 O O ? HOH C . 0.8600 -0.0600 -0.5100 0.5600 0.2000 0.8300 ? ? ? ? ? ? 5 HOH ? # loop_ _database_PDB_remark.id _database_PDB_remark.text 1 ; THE ANISOTROPIC U VALUES HAVE BEEN MULTIPLIED BY 10^5. THE TEMPERATURE FACTOR GIVEN IN THE *ATOM* RECORDS IS THE VALUE FOR U(EQUIVALENT). THIS IS DERIVED FROM THE FORMULA U(EQUIVALENT)=(1/3)*( U(1,1) + U(2,2) + U(3,3) ) THESE U(EQUIVALENT) VALUES HAVE BEEN MULTIPLIED BY 8*PI**2 IN ORDER TO GET COMPARABLE B VALUES. ; 2 ; THE ISOTROPIC U VALUES OF THE HYDROGEN ATOMS HAVE BEEN MULTIPLIED BY 8*PI*2 IN ORDER TO GET B VALUES. ; # 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 A 2 2 2 A A A # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment 'ALL ATOMS' TR anisotropic 'WATER(1), WATER(2)' TR anisotropic 'WATER(3) - WATER(6)' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'WATER(1), WATER(2)' fix 'WATER(3) - WATER(6)' fix #