data_3OVL
# 
_entry.id   3OVL 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.011 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB  3OVL       
RCSB RCSB061628 
# 
_database_PDB_rev.num             1 
_database_PDB_rev.date            2011-07-06 
_database_PDB_rev.date_original   2010-09-16 
_database_PDB_rev.mod_type        0 
_database_PDB_rev.replaces        3OVL 
_database_PDB_rev.status          ? 
# 
loop_
_pdbx_database_related.db_name 
_pdbx_database_related.db_id 
_pdbx_database_related.details 
_pdbx_database_related.content_type 
PDB 2ON9 'APO VQIVYK'                       unspecified 
PDB 3FQP 'APO VQIVYK (alternate polymorph)' unspecified 
# 
_pdbx_database_status.entry_id         3OVL 
_pdbx_database_status.status_code      REL 
_pdbx_database_status.deposit_site     RCSB 
_pdbx_database_status.process_site     RCSB 
_pdbx_database_status.status_code_sf   REL 
_pdbx_database_status.status_code_mr   ? 
_pdbx_database_status.SG_entry         ? 
_pdbx_database_status.status_code_cs   ? 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
'Landau, M.'    1 
'Eisenberg, D.' 2 
# 
_citation.id                        primary 
_citation.title                     'Towards a pharmacophore for amyloid.' 
_citation.journal_abbrev            'Plos Biol.' 
_citation.journal_volume            9 
_citation.page_first                e1001080 
_citation.page_last                 e1001080 
_citation.year                      2011 
_citation.journal_id_ASTM           ? 
_citation.country                   US 
_citation.journal_id_ISSN           1544-9173 
_citation.journal_id_CSD            ? 
_citation.book_publisher            ? 
_citation.pdbx_database_id_PubMed   21695112 
_citation.pdbx_database_id_DOI      10.1371/journal.pbio.1001080 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Landau, M.'     1 
primary 'Sawaya, M.R.'   2 
primary 'Faull, K.F.'    3 
primary 'Laganowsky, A.' 4 
primary 'Jiang, L.'      5 
primary 'Sievers, S.A.'  6 
primary 'Liu, J.'        7 
primary 'Barrio, J.R.'   8 
primary 'Eisenberg, D.'  9 
# 
_cell.length_a           55.056 
_cell.length_b           4.831 
_cell.length_c           22.127 
_cell.angle_alpha        90.000 
_cell.angle_beta         102.980 
_cell.angle_gamma        90.000 
_cell.entry_id           3OVL 
_cell.pdbx_unique_axis   ? 
_cell.Z_PDB              4 
_cell.length_a_esd       ? 
_cell.length_b_esd       ? 
_cell.length_c_esd       ? 
_cell.angle_alpha_esd    ? 
_cell.angle_beta_esd     ? 
_cell.angle_gamma_esd    ? 
# 
_symmetry.space_group_name_H-M             'C 1 2 1' 
_symmetry.entry_id                         3OVL 
_symmetry.Int_Tables_number                5 
_symmetry.pdbx_full_space_group_name_H-M   ? 
_symmetry.cell_setting                     ? 
_symmetry.space_group_name_Hall            ? 
# 
loop_
_entity.id 
_entity.type 
_entity.src_method 
_entity.pdbx_description 
_entity.formula_weight 
_entity.pdbx_number_of_molecules 
_entity.details 
_entity.pdbx_mutation 
_entity.pdbx_fragment 
_entity.pdbx_ec 
1 polymer     syn 'Microtubule-associated protein'                                  749.926 1 ? ? 'VQIVYK (residues 306-311)' ? 
2 non-polymer syn 'ZINC ION'                                                        65.380  2 ? ? ?                           ? 
3 non-polymer syn 'ACETIC ACID'                                                     60.052  1 ? ? ?                           ? 
4 non-polymer syn '7-HYDROXY-8-[(E)-PHENYLDIAZENYL]NAPHTHALENE-1,3-DISULFONIC ACID' 408.400 1 ? ? ?                           ? 
5 water       nat water                                                             18.015  2 ? ? ?                           ? 
# 
loop_
_entity_keywords.entity_id 
_entity_keywords.text 
1 ? 
2 ? 
3 ? 
4 ? 
5 ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   no 
_entity_poly.pdbx_seq_one_letter_code       VQIVYK 
_entity_poly.pdbx_seq_one_letter_code_can   VQIVYK 
_entity_poly.pdbx_strand_id                 A 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1 VAL n 
1 2 GLN n 
1 3 ILE n 
1 4 VAL n 
1 5 TYR n 
1 6 LYS n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.organism_scientific    ? 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       ? 
_pdbx_entity_src_syn.details                'VQIVYK (residues 306-311) from Tau, synthesized' 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    UNP 
_struct_ref.db_code                    TAU_HUMAN 
_struct_ref.pdbx_db_accession          P10636 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   VQIVYK 
_struct_ref.pdbx_align_begin           623 
_struct_ref.biol_id                    . 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              3OVL 
_struct_ref_seq.pdbx_strand_id                A 
_struct_ref_seq.seq_align_beg                 1 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 6 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             P10636 
_struct_ref_seq.db_align_beg                  623 
_struct_ref_seq.db_align_end                  628 
_struct_ref_seq.pdbx_auth_seq_align_beg       1 
_struct_ref_seq.pdbx_auth_seq_align_end       6 
# 
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 
VAL 'L-peptide linking' y VALINE                                                            ?          'C5 H11 N O2'      117.147 
GLN 'L-peptide linking' y GLUTAMINE                                                         ?          'C5 H10 N2 O3'     146.146 
ILE 'L-peptide linking' y ISOLEUCINE                                                        ?          'C6 H13 N O2'      131.174 
TYR 'L-peptide linking' y TYROSINE                                                          ?          'C9 H11 N O3'      181.191 
LYS 'L-peptide linking' y LYSINE                                                            ?          'C6 H15 N2 O2 1'   147.197 
ZN  NON-POLYMER         . 'ZINC ION'                                                        ?          'ZN 2'             65.380  
ACY NON-POLYMER         . 'ACETIC ACID'                                                     ?          'C2 H4 O2'         60.052  
ORA NON-POLYMER         . '7-HYDROXY-8-[(E)-PHENYLDIAZENYL]NAPHTHALENE-1,3-DISULFONIC ACID' 'ORANGE G' 'C16 H12 N2 O7 S2' 408.400 
HOH NON-POLYMER         . WATER                                                             ?          'H2 O'             18.015  
# 
_exptl.crystals_number   1 
_exptl.entry_id          3OVL 
_exptl.method            'X-RAY DIFFRACTION' 
# 
_exptl_crystal.id                    1 
_exptl_crystal.density_Matthews      1.91 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_percent_sol   35.66 
_exptl_crystal.description           ? 
_exptl_crystal.F_000                 ? 
_exptl_crystal.preparation           ? 
# 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.method          'vapor diffusion, hanging drop' 
_exptl_crystal_grow.pH              ? 
_exptl_crystal_grow.temp            291 
_exptl_crystal_grow.pdbx_details    'reservoir contained 0.1M Zinc Acetate dihydrate, 18% PEG 3350, vapor diffusion, hanging drop, temperature 291K' 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.pdbx_pH_range   ? 
# 
_diffrn.id                     1 
_diffrn.ambient_temp           100 
_diffrn.ambient_temp_details   ? 
_diffrn.crystal_id             1 
# 
_diffrn_detector.diffrn_id              1 
_diffrn_detector.detector               CCD 
_diffrn_detector.type                   'ADSC QUANTUM 315' 
_diffrn_detector.pdbx_collection_date   2008-11-17 
_diffrn_detector.details                ? 
# 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.9792 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.diffrn_id                   1 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.type                        'APS BEAMLINE 24-ID-E' 
_diffrn_source.pdbx_wavelength_list        0.9792 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_site       APS 
_diffrn_source.pdbx_synchrotron_beamline   24-ID-E 
# 
_reflns.entry_id                     3OVL 
_reflns.d_resolution_high            1.800 
_reflns.d_resolution_low             90.000 
_reflns.number_obs                   587 
_reflns.pdbx_Rmerge_I_obs            0.179 
_reflns.pdbx_netI_over_sigmaI        4.500 
_reflns.pdbx_chi_squared             1.071 
_reflns.pdbx_redundancy              2.400 
_reflns.percent_possible_obs         87.600 
_reflns.observed_criterion_sigma_F   ? 
_reflns.observed_criterion_sigma_I   -3 
_reflns.number_all                   587 
_reflns.pdbx_Rsym_value              ? 
_reflns.B_iso_Wilson_estimate        19.9 
_reflns.R_free_details               ? 
_reflns.limit_h_max                  ? 
_reflns.limit_h_min                  ? 
_reflns.limit_k_max                  ? 
_reflns.limit_k_min                  ? 
_reflns.limit_l_max                  ? 
_reflns.limit_l_min                  ? 
_reflns.observed_criterion_F_max     ? 
_reflns.observed_criterion_F_min     ? 
_reflns.pdbx_scaling_rejects         ? 
_reflns.pdbx_ordinal                 1 
_reflns.pdbx_diffrn_id               1 
# 
loop_
_reflns_shell.d_res_high 
_reflns_shell.d_res_low 
_reflns_shell.number_measured_obs 
_reflns_shell.number_measured_all 
_reflns_shell.number_unique_obs 
_reflns_shell.Rmerge_I_obs 
_reflns_shell.meanI_over_sigI_obs 
_reflns_shell.pdbx_Rsym_value 
_reflns_shell.pdbx_chi_squared 
_reflns_shell.pdbx_redundancy 
_reflns_shell.percent_possible_obs 
_reflns_shell.number_unique_all 
_reflns_shell.percent_possible_all 
_reflns_shell.pdbx_ordinal 
_reflns_shell.pdbx_diffrn_id 
1.800 1.940  ? ? ? 0.433 ? ? 1.077 1.400 ? 88  71.000 1 1 
1.940 2.130  ? ? ? 0.281 ? ? 1.081 1.600 ? 106 79.100 2 1 
2.130 2.440  ? ? ? 0.475 ? ? 1.050 2.700 ? 128 90.100 3 1 
2.440 3.080  ? ? ? 0.350 ? ? 1.065 3.100 ? 112 99.100 4 1 
3.080 90.000 ? ? ? 0.163 ? ? 1.088 2.900 ? 153 97.500 5 1 
# 
_computing.entry_id                           3OVL 
_computing.pdbx_data_reduction_ii             DENZO 
_computing.pdbx_data_reduction_ds             SCALEPACK 
_computing.data_collection                    'ADSC Quantum' 
_computing.structure_solution                 PHASER 
_computing.structure_refinement               'REFMAC 5.5.0109' 
_computing.pdbx_structure_refinement_method   ? 
# 
_refine.entry_id                               3OVL 
_refine.ls_d_res_high                          1.8100 
_refine.ls_d_res_low                           26.8200 
_refine.pdbx_ls_sigma_F                        0.000 
_refine.pdbx_data_cutoff_high_absF             ? 
_refine.pdbx_data_cutoff_low_absF              ? 
_refine.ls_percent_reflns_obs                  87.9900 
_refine.ls_number_reflns_obs                   586 
_refine.ls_number_reflns_all                   586 
_refine.pdbx_ls_cross_valid_method             THROUGHOUT 
_refine.pdbx_R_Free_selection_details          RANDOM 
_refine.details                                'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES      : REFINED INDIVIDUALLY' 
_refine.ls_R_factor_all                        0.2589 
_refine.ls_R_factor_obs                        0.2589 
_refine.ls_R_factor_R_work                     0.2589 
_refine.ls_wR_factor_R_work                    0.2514 
_refine.ls_R_factor_R_free                     0.2590 
_refine.ls_wR_factor_R_free                    0.3060 
_refine.ls_percent_reflns_R_free               10.4000 
_refine.ls_number_reflns_R_free                61 
_refine.ls_R_factor_R_free_error               ? 
_refine.B_iso_mean                             20.2828 
_refine.solvent_model_param_bsol               ? 
_refine.solvent_model_param_ksol               ? 
_refine.pdbx_isotropic_thermal_model           ? 
_refine.aniso_B[1][1]                          -0.6600 
_refine.aniso_B[2][2]                          -0.7000 
_refine.aniso_B[3][3]                          1.2600 
_refine.aniso_B[1][2]                          0.0000 
_refine.aniso_B[1][3]                          -0.2400 
_refine.aniso_B[2][3]                          0.0000 
_refine.correlation_coeff_Fo_to_Fc             0.9180 
_refine.correlation_coeff_Fo_to_Fc_free        0.9640 
_refine.overall_SU_R_Cruickshank_DPI           0.3608 
_refine.overall_SU_R_free                      0.2072 
_refine.pdbx_overall_ESU_R_Free                0.2070 
_refine.overall_SU_ML                          0.1630 
_refine.overall_SU_B                           5.9190 
_refine.solvent_model_details                  MASK 
_refine.pdbx_solvent_vdw_probe_radii           1.4000 
_refine.pdbx_solvent_ion_probe_radii           0.8000 
_refine.pdbx_solvent_shrinkage_radii           0.8000 
_refine.ls_number_parameters                   ? 
_refine.ls_number_restraints                   ? 
_refine.pdbx_starting_model                    ? 
_refine.pdbx_method_to_determine_struct        'MOLECULAR REPLACEMENT' 
_refine.pdbx_stereochemistry_target_values     'MAXIMUM LIKELIHOOD' 
_refine.pdbx_stereochem_target_val_spec_case   ? 
_refine.overall_FOM_work_R_set                 0.7697 
_refine.B_iso_max                              36.920 
_refine.B_iso_min                              6.300 
_refine.occupancy_max                          1.000 
_refine.occupancy_min                          0.250 
_refine.pdbx_ls_sigma_I                        ? 
_refine.ls_redundancy_reflns_obs               ? 
_refine.ls_R_factor_R_free_error_details       ? 
_refine.pdbx_data_cutoff_high_rms_absF         ? 
_refine.overall_FOM_free_R_set                 ? 
_refine.pdbx_overall_phase_error               ? 
_refine.pdbx_refine_id                         'X-RAY DIFFRACTION' 
_refine.pdbx_overall_ESU_R                     ? 
_refine.pdbx_diffrn_id                         1 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        53 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         33 
_refine_hist.number_atoms_solvent             2 
_refine_hist.number_atoms_total               88 
_refine_hist.d_res_high                       1.8100 
_refine_hist.d_res_low                        26.8200 
# 
loop_
_refine_ls_restr.type 
_refine_ls_restr.number 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.weight 
_refine_ls_restr.pdbx_refine_id 
r_bond_refined_d       85  0.011  0.022  ? 'X-RAY DIFFRACTION' 
r_bond_other_d         44  0.005  0.020  ? 'X-RAY DIFFRACTION' 
r_angle_refined_deg    118 1.220  2.402  ? 'X-RAY DIFFRACTION' 
r_angle_other_deg      104 0.627  3.000  ? 'X-RAY DIFFRACTION' 
r_dihedral_angle_1_deg 5   6.501  5.000  ? 'X-RAY DIFFRACTION' 
r_dihedral_angle_2_deg 2   39.537 25.000 ? 'X-RAY DIFFRACTION' 
r_dihedral_angle_3_deg 11  8.441  15.000 ? 'X-RAY DIFFRACTION' 
r_chiral_restr         11  0.080  0.200  ? 'X-RAY DIFFRACTION' 
r_gen_planes_refined   80  0.003  0.020  ? 'X-RAY DIFFRACTION' 
r_gen_planes_other     18  0.000  0.020  ? 'X-RAY DIFFRACTION' 
r_mcbond_it            33  1.089  1.500  ? 'X-RAY DIFFRACTION' 
r_mcbond_other         11  0.410  1.500  ? 'X-RAY DIFFRACTION' 
r_mcangle_it           52  1.640  2.000  ? 'X-RAY DIFFRACTION' 
r_scbond_it            52  2.252  3.000  ? 'X-RAY DIFFRACTION' 
r_scangle_it           66  3.319  4.500  ? 'X-RAY DIFFRACTION' 
# 
_refine_ls_shell.d_res_high                       1.8050 
_refine_ls_shell.d_res_low                        2.0170 
_refine_ls_shell.pdbx_total_number_of_bins_used   5 
_refine_ls_shell.percent_reflns_obs               76.3700 
_refine_ls_shell.number_reflns_R_work             118 
_refine_ls_shell.R_factor_all                     ? 
_refine_ls_shell.R_factor_R_work                  0.3770 
_refine_ls_shell.R_factor_R_free                  0.4480 
_refine_ls_shell.percent_reflns_R_free            ? 
_refine_ls_shell.number_reflns_R_free             21 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.number_reflns_all                139 
_refine_ls_shell.number_reflns_obs                ? 
_refine_ls_shell.redundancy_reflns_obs            ? 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
# 
_struct.entry_id                  3OVL 
_struct.title                     'Structure of an amyloid forming peptide VQIVYK from the TAU protein in complex with orange G' 
_struct.pdbx_descriptor           'Microtubule-associated protein' 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        3OVL 
_struct_keywords.text            'amyloid-like protofibril in complex with a small-molecule binder, PROTEIN FIBRIL' 
_struct_keywords.pdbx_keywords   'PROTEIN FIBRIL' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
C N N 2 ? 
D N N 3 ? 
E N N 4 ? 
F N N 5 ? 
# 
_struct_biol.id        1 
_struct_biol.details   
;The biological unit is a pair of beta sheets with orange G interrelating between two pairs of sheets. One sheet is constructed from chain A and unit cell translations along the b direction (i.e. X,Y+1,Z; X,Y+2,Z; X,Y+3,Z, etc.). The second sheet is constructed from -X-1/2,1/2+Y,-Z;-X-1/2,3/2+Y,-Z;-X-1/2,5/2+Y,-Z; etc. The other pairs of sheets will be contracted from -X,Y,-Z+1, -X,Y+1,-Z+1,-X,Y+2,-Z+1; etc. and from X+1/2,1/2+Y,Z+1, X+1/2,3/2+Y,Z+1, X+1/2,5/2+Y,Z+1; etc.
;
# 
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 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
metalc1 metalc ? C ZN  . ZN ? ? ? 1_555 D ACY . OXT ? ? A ZN  8 A ACY 9  1_555 ? ? ? ? ? ? ? 1.884 ? 
metalc2 metalc ? A LYS 6 O  ? ? ? 1_555 C ZN  . ZN  ? ? A LYS 6 A ZN  8  1_555 ? ? ? ? ? ? ? 2.013 ? 
metalc3 metalc ? B ZN  . ZN ? ? ? 1_555 E ORA . O4  ? ? A ZN  7 A ORA 79 1_555 ? ? ? ? ? ? ? 2.258 ? 
metalc4 metalc ? A LYS 6 NZ ? ? ? 1_555 B ZN  . ZN  ? ? A LYS 6 A ZN  7  1_555 ? ? ? ? ? ? ? 2.692 ? 
metalc5 metalc ? B ZN  . ZN ? ? ? 1_555 E ORA . S1  ? ? A ZN  7 A ORA 79 1_555 ? ? ? ? ? ? ? 2.897 ? 
# 
_struct_conn_type.id          metalc 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
loop_
_struct_site.id 
_struct_site.details 
_struct_site.pdbx_evidence_code 
AC1 'BINDING SITE FOR RESIDUE ZN A 7'   SOFTWARE 
AC2 'BINDING SITE FOR RESIDUE ZN A 8'   SOFTWARE 
AC3 'BINDING SITE FOR RESIDUE ACY A 9'  SOFTWARE 
AC4 'BINDING SITE FOR RESIDUE ORA A 79' SOFTWARE 
# 
loop_
_struct_site_gen.id 
_struct_site_gen.site_id 
_struct_site_gen.pdbx_num_res 
_struct_site_gen.label_comp_id 
_struct_site_gen.label_asym_id 
_struct_site_gen.label_seq_id 
_struct_site_gen.pdbx_auth_ins_code 
_struct_site_gen.auth_comp_id 
_struct_site_gen.auth_asym_id 
_struct_site_gen.auth_seq_id 
_struct_site_gen.label_atom_id 
_struct_site_gen.label_alt_id 
_struct_site_gen.symmetry 
_struct_site_gen.details 
1  AC1 10 LYS A 6 ? LYS A 6  . . 1_545 ? 
2  AC1 10 LYS A 6 ? LYS A 6  . . 1_555 ? 
3  AC1 10 LYS A 6 ? LYS A 6  . . 2_556 ? 
4  AC1 10 LYS A 6 ? LYS A 6  . . 2_546 ? 
5  AC1 10 ORA E . ? ORA A 79 . . 1_565 ? 
6  AC1 10 ORA E . ? ORA A 79 . . 2_556 ? 
7  AC1 10 ORA E . ? ORA A 79 . . 2_546 ? 
8  AC1 10 ORA E . ? ORA A 79 . . 2_566 ? 
9  AC1 10 ORA E . ? ORA A 79 . . 1_555 ? 
10 AC1 10 ORA E . ? ORA A 79 . . 1_545 ? 
11 AC2 4  VAL A 1 ? VAL A 1  . . 1_556 ? 
12 AC2 4  LYS A 6 ? LYS A 6  . . 1_555 ? 
13 AC2 4  ACY D . ? ACY A 9  . . 1_555 ? 
14 AC2 4  ACY D . ? ACY A 9  . . 1_545 ? 
15 AC3 6  VAL A 1 ? VAL A 1  . . 1_566 ? 
16 AC3 6  VAL A 1 ? VAL A 1  . . 1_556 ? 
17 AC3 6  LYS A 6 ? LYS A 6  . . 1_565 ? 
18 AC3 6  LYS A 6 ? LYS A 6  . . 1_555 ? 
19 AC3 6  ZN  C . ? ZN  A 8  . . 1_565 ? 
20 AC3 6  ZN  C . ? ZN  A 8  . . 1_555 ? 
21 AC4 17 GLN A 2 ? GLN A 2  . . 1_565 ? 
22 AC4 17 GLN A 2 ? GLN A 2  . . 1_575 ? 
23 AC4 17 GLN A 2 ? GLN A 2  . . 1_555 ? 
24 AC4 17 VAL A 4 ? VAL A 4  . . 1_565 ? 
25 AC4 17 VAL A 4 ? VAL A 4  . . 1_555 ? 
26 AC4 17 VAL A 4 ? VAL A 4  . . 1_545 ? 
27 AC4 17 LYS A 6 ? LYS A 6  . . 1_555 ? 
28 AC4 17 LYS A 6 ? LYS A 6  . . 2_556 ? 
29 AC4 17 LYS A 6 ? LYS A 6  . . 2_566 ? 
30 AC4 17 LYS A 6 ? LYS A 6  . . 1_545 ? 
31 AC4 17 LYS A 6 ? LYS A 6  . . 2_546 ? 
32 AC4 17 ZN  B . ? ZN  A 7  . . 2_546 ? 
33 AC4 17 ZN  B . ? ZN  A 7  . . 1_545 ? 
34 AC4 17 ZN  B . ? ZN  A 7  . . 2_556 ? 
35 AC4 17 ZN  B . ? ZN  A 7  . . 1_555 ? 
36 AC4 17 ZN  B . ? ZN  A 7  . . 2_566 ? 
37 AC4 17 ZN  B . ? ZN  A 7  . . 1_565 ? 
# 
_atom_sites.entry_id                    3OVL 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.018163 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.004187 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.206996 
_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]   0.046379 
_atom_sites.fract_transf_vector[1]      0.000000 
_atom_sites.fract_transf_vector[2]      0.000000 
_atom_sites.fract_transf_vector[3]      0.000000 
# 
loop_
_atom_type.symbol 
N  
C  
O  
ZN 
S  
# 
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.pdbx_formal_charge 
_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  N  N   . VAL A 1 1 ? -7.955  0.074  -3.743 1.00 13.14 ? ? ? ? ? ? 1  VAL A N   1 
ATOM   2  C  CA  . VAL A 1 1 ? -8.833  0.532  -2.629 1.00 13.01 ? ? ? ? ? ? 1  VAL A CA  1 
ATOM   3  C  C   . VAL A 1 1 ? -8.405  -0.121 -1.289 1.00 13.33 ? ? ? ? ? ? 1  VAL A C   1 
ATOM   4  O  O   . VAL A 1 1 ? -8.354  -1.351 -1.185 1.00 15.52 ? ? ? ? ? ? 1  VAL A O   1 
ATOM   5  C  CB  . VAL A 1 1 ? -10.319 0.219  -2.957 1.00 12.07 ? ? ? ? ? ? 1  VAL A CB  1 
ATOM   6  C  CG1 . VAL A 1 1 ? -11.240 0.586  -1.817 1.00 12.46 ? ? ? ? ? ? 1  VAL A CG1 1 
ATOM   7  C  CG2 . VAL A 1 1 ? -10.730 0.946  -4.188 1.00 10.08 ? ? ? ? ? ? 1  VAL A CG2 1 
ATOM   8  N  N   . GLN A 1 2 ? -8.100  0.695  -0.275 1.00 13.68 ? ? ? ? ? ? 2  GLN A N   1 
ATOM   9  C  CA  . GLN A 1 2 ? -7.886  0.194  1.106  1.00 12.23 ? ? ? ? ? ? 2  GLN A CA  1 
ATOM   10 C  C   . GLN A 1 2 ? -8.849  0.840  2.110  1.00 12.15 ? ? ? ? ? ? 2  GLN A C   1 
ATOM   11 O  O   . GLN A 1 2 ? -8.869  2.069  2.234  1.00 11.46 ? ? ? ? ? ? 2  GLN A O   1 
ATOM   12 C  CB  . GLN A 1 2 ? -6.443  0.445  1.560  1.00 13.05 ? ? ? ? ? ? 2  GLN A CB  1 
ATOM   13 C  CG  . GLN A 1 2 ? -6.152  -0.022 2.989  1.00 13.48 ? ? ? ? ? ? 2  GLN A CG  1 
ATOM   14 C  CD  . GLN A 1 2 ? -4.743  0.309  3.443  1.00 19.26 ? ? ? ? ? ? 2  GLN A CD  1 
ATOM   15 O  OE1 . GLN A 1 2 ? -3.981  -0.573 3.859  1.00 21.85 ? ? ? ? ? ? 2  GLN A OE1 1 
ATOM   16 N  NE2 . GLN A 1 2 ? -4.388  1.583  3.375  1.00 22.86 ? ? ? ? ? ? 2  GLN A NE2 1 
ATOM   17 N  N   . ILE A 1 3 ? -9.611  0.013  2.836  1.00 11.10 ? ? ? ? ? ? 3  ILE A N   1 
ATOM   18 C  CA  . ILE A 1 3 ? -10.513 0.474  3.908  1.00 11.69 ? ? ? ? ? ? 3  ILE A CA  1 
ATOM   19 C  C   . ILE A 1 3 ? -10.130 -0.183 5.236  1.00 10.68 ? ? ? ? ? ? 3  ILE A C   1 
ATOM   20 O  O   . ILE A 1 3 ? -9.963  -1.403 5.316  1.00 12.60 ? ? ? ? ? ? 3  ILE A O   1 
ATOM   21 C  CB  . ILE A 1 3 ? -12.015 0.149  3.601  1.00 13.06 ? ? ? ? ? ? 3  ILE A CB  1 
ATOM   22 C  CG1 . ILE A 1 3 ? -12.404 0.574  2.181  1.00 14.22 ? ? ? ? ? ? 3  ILE A CG1 1 
ATOM   23 C  CG2 . ILE A 1 3 ? -12.958 0.800  4.615  1.00 8.87  ? ? ? ? ? ? 3  ILE A CG2 1 
ATOM   24 C  CD1 . ILE A 1 3 ? -12.130 2.011  1.868  1.00 18.25 ? ? ? ? ? ? 3  ILE A CD1 1 
ATOM   25 N  N   . VAL A 1 4 ? -10.009 0.629  6.283  1.00 10.79 ? ? ? ? ? ? 4  VAL A N   1 
ATOM   26 C  CA  . VAL A 1 4 ? -9.530  0.166  7.577  1.00 9.20  ? ? ? ? ? ? 4  VAL A CA  1 
ATOM   27 C  C   . VAL A 1 4 ? -10.409 0.708  8.701  1.00 10.71 ? ? ? ? ? ? 4  VAL A C   1 
ATOM   28 O  O   . VAL A 1 4 ? -10.548 1.926  8.848  1.00 11.39 ? ? ? ? ? ? 4  VAL A O   1 
ATOM   29 C  CB  . VAL A 1 4 ? -8.090  0.680  7.852  1.00 10.48 ? ? ? ? ? ? 4  VAL A CB  1 
ATOM   30 C  CG1 . VAL A 1 4 ? -7.661  0.311  9.265  1.00 6.30  ? ? ? ? ? ? 4  VAL A CG1 1 
ATOM   31 C  CG2 . VAL A 1 4 ? -7.095  0.152  6.814  1.00 6.87  ? ? ? ? ? ? 4  VAL A CG2 1 
ATOM   32 N  N   . TYR A 1 5 ? -10.987 -0.193 9.491  1.00 10.21 ? ? ? ? ? ? 5  TYR A N   1 
ATOM   33 C  CA  . TYR A 1 5 ? -11.724 0.177  10.696 1.00 10.92 ? ? ? ? ? ? 5  TYR A CA  1 
ATOM   34 C  C   . TYR A 1 5 ? -10.910 -0.252 11.895 1.00 11.54 ? ? ? ? ? ? 5  TYR A C   1 
ATOM   35 O  O   . TYR A 1 5 ? -10.608 -1.441 12.036 1.00 11.89 ? ? ? ? ? ? 5  TYR A O   1 
ATOM   36 C  CB  . TYR A 1 5 ? -13.046 -0.576 10.762 1.00 10.78 ? ? ? ? ? ? 5  TYR A CB  1 
ATOM   37 C  CG  . TYR A 1 5 ? -14.058 -0.185 9.731  1.00 10.88 ? ? ? ? ? ? 5  TYR A CG  1 
ATOM   38 C  CD1 . TYR A 1 5 ? -14.994 0.802  10.003 1.00 11.13 ? ? ? ? ? ? 5  TYR A CD1 1 
ATOM   39 C  CD2 . TYR A 1 5 ? -14.095 -0.812 8.484  1.00 11.11 ? ? ? ? ? ? 5  TYR A CD2 1 
ATOM   40 C  CE1 . TYR A 1 5 ? -15.944 1.167  9.058  1.00 9.38  ? ? ? ? ? ? 5  TYR A CE1 1 
ATOM   41 C  CE2 . TYR A 1 5 ? -15.055 -0.458 7.528  1.00 12.71 ? ? ? ? ? ? 5  TYR A CE2 1 
ATOM   42 C  CZ  . TYR A 1 5 ? -15.970 0.536  7.828  1.00 14.60 ? ? ? ? ? ? 5  TYR A CZ  1 
ATOM   43 O  OH  . TYR A 1 5 ? -16.919 0.911  6.911  1.00 19.28 ? ? ? ? ? ? 5  TYR A OH  1 
ATOM   44 N  N   . LYS A 1 6 ? -10.596 0.691  12.777 1.00 13.21 ? ? ? ? ? ? 6  LYS A N   1 
ATOM   45 C  CA  . LYS A 1 6 ? -9.770  0.406  13.943 1.00 14.82 ? ? ? ? ? ? 6  LYS A CA  1 
ATOM   46 C  C   . LYS A 1 6 ? -10.497 0.747  15.227 1.00 16.42 ? ? ? ? ? ? 6  LYS A C   1 
ATOM   47 O  O   . LYS A 1 6 ? -9.998  0.491  16.325 1.00 15.32 ? ? ? ? ? ? 6  LYS A O   1 
ATOM   48 C  CB  . LYS A 1 6 ? -8.456  1.188  13.863 1.00 16.07 ? ? ? ? ? ? 6  LYS A CB  1 
ATOM   49 C  CG  . LYS A 1 6 ? -7.546  0.731  12.738 1.00 18.03 ? ? ? ? ? ? 6  LYS A CG  1 
ATOM   50 C  CD  . LYS A 1 6 ? -6.316  1.615  12.628 1.00 22.58 ? ? ? ? ? ? 6  LYS A CD  1 
ATOM   51 C  CE  . LYS A 1 6 ? -5.202  0.860  11.937 1.00 25.77 ? ? ? ? ? ? 6  LYS A CE  1 
ATOM   52 N  NZ  . LYS A 1 6 ? -3.965  1.661  11.740 1.00 25.81 ? ? ? ? ? ? 6  LYS A NZ  1 
ATOM   53 O  OXT . LYS A 1 6 ? -11.597 1.299  15.201 1.00 16.38 ? ? ? ? ? ? 6  LYS A OXT 1 
HETATM 54 ZN ZN  . ZN  B 2 . ? -2.485  -0.373 10.781 0.50 32.05 ? ? ? ? ? ? 7  ZN  A ZN  1 
HETATM 55 ZN ZN  . ZN  C 2 . ? -10.951 0.715  18.084 1.00 22.19 ? ? ? ? ? ? 8  ZN  A ZN  1 
HETATM 56 C  C   . ACY D 3 . ? -10.116 3.224  19.245 1.00 22.09 ? ? ? ? ? ? 9  ACY A C   1 
HETATM 57 O  O   . ACY D 3 . ? -10.028 4.464  19.224 1.00 21.97 ? ? ? ? ? ? 9  ACY A O   1 
HETATM 58 O  OXT . ACY D 3 . ? -10.793 2.562  18.421 1.00 20.92 ? ? ? ? ? ? 9  ACY A OXT 1 
HETATM 59 C  CH3 . ACY D 3 . ? -9.361  2.506  20.327 1.00 23.36 ? ? ? ? ? ? 9  ACY A CH3 1 
HETATM 60 C  C1  . ORA E 4 . ? -2.249  8.785  6.380  0.25 36.92 ? ? ? ? ? ? 79 ORA A C1  1 
HETATM 61 N  N1  . ORA E 4 . ? -1.432  4.790  5.471  0.25 33.27 ? ? ? ? ? ? 79 ORA A N1  1 
HETATM 62 O  O1  . ORA E 4 . ? -5.113  -2.222 7.940  0.25 33.75 ? ? ? ? ? ? 79 ORA A O1  1 
HETATM 63 S  S1  . ORA E 4 . ? -3.936  -1.858 8.761  0.25 32.06 ? ? ? ? ? ? 79 ORA A S1  1 
HETATM 64 C  C2  . ORA E 4 . ? -0.995  8.446  5.839  0.25 36.47 ? ? ? ? ? ? 79 ORA A C2  1 
HETATM 65 N  N2  . ORA E 4 . ? -1.396  3.962  6.443  0.25 32.44 ? ? ? ? ? ? 79 ORA A N2  1 
HETATM 66 O  O2  . ORA E 4 . ? -4.136  3.788  7.203  0.25 30.38 ? ? ? ? ? ? 79 ORA A O2  1 
HETATM 67 S  S2  . ORA E 4 . ? -3.242  3.196  8.224  0.25 30.16 ? ? ? ? ? ? 79 ORA A S2  1 
HETATM 68 C  C3  . ORA E 4 . ? -3.230  7.794  6.616  0.25 36.11 ? ? ? ? ? ? 79 ORA A C3  1 
HETATM 69 O  O3  . ORA E 4 . ? -3.072  -3.052 8.890  0.25 32.62 ? ? ? ? ? ? 79 ORA A O3  1 
HETATM 70 C  C4  . ORA E 4 . ? -0.566  -0.169 5.524  0.25 30.05 ? ? ? ? ? ? 79 ORA A C4  1 
HETATM 71 O  O4  . ORA E 4 . ? -4.369  -1.410 10.094 0.25 29.49 ? ? ? ? ? ? 79 ORA A O4  1 
HETATM 72 C  C5  . ORA E 4 . ? -0.721  7.115  5.536  0.25 35.97 ? ? ? ? ? ? 79 ORA A C5  1 
HETATM 73 O  O5  . ORA E 4 . ? -3.956  3.153  9.520  0.25 25.49 ? ? ? ? ? ? 79 ORA A O5  1 
HETATM 74 C  C6  . ORA E 4 . ? -2.956  6.465  6.311  0.25 35.48 ? ? ? ? ? ? 79 ORA A C6  1 
HETATM 75 O  O6  . ORA E 4 . ? -2.050  4.052  8.395  0.25 29.45 ? ? ? ? ? ? 79 ORA A O6  1 
HETATM 76 C  C7  . ORA E 4 . ? 0.137   0.829  4.867  0.25 29.92 ? ? ? ? ? ? 79 ORA A C7  1 
HETATM 77 O  O7  . ORA E 4 . ? 0.601   3.120  4.481  0.25 28.58 ? ? ? ? ? ? 79 ORA A O7  1 
HETATM 78 C  C8  . ORA E 4 . ? -2.196  -0.910 7.094  0.25 31.92 ? ? ? ? ? ? 79 ORA A C8  1 
HETATM 79 C  C9  . ORA E 4 . ? -3.479  0.652  8.388  0.25 30.72 ? ? ? ? ? ? 79 ORA A C9  1 
HETATM 80 C  C10 . ORA E 4 . ? -1.531  0.141  6.474  0.25 30.63 ? ? ? ? ? ? 79 ORA A C10 1 
HETATM 81 C  C11 . ORA E 4 . ? -1.836  1.462  6.807  0.25 30.67 ? ? ? ? ? ? 79 ORA A C11 1 
HETATM 82 C  C12 . ORA E 4 . ? -1.703  6.128  5.771  0.25 35.15 ? ? ? ? ? ? 79 ORA A C12 1 
HETATM 83 C  C13 . ORA E 4 . ? -1.128  2.566  6.146  0.25 31.32 ? ? ? ? ? ? 79 ORA A C13 1 
HETATM 84 C  C14 . ORA E 4 . ? -0.110  2.164  5.144  0.25 30.13 ? ? ? ? ? ? 79 ORA A C14 1 
HETATM 85 C  C15 . ORA E 4 . ? -3.167  -0.656 8.052  0.25 31.46 ? ? ? ? ? ? 79 ORA A C15 1 
HETATM 86 C  C16 . ORA E 4 . ? -2.824  1.715  7.773  0.25 30.33 ? ? ? ? ? ? 79 ORA A C16 1 
HETATM 87 O  O   . HOH F 5 . ? -13.223 2.881  15.498 1.00 28.92 ? ? ? ? ? ? 10 HOH A O   1 
HETATM 88 O  O   . HOH F 5 . ? -13.963 0.984  14.133 1.00 27.77 ? ? ? ? ? ? 11 HOH A O   1 
# 
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 
_pdbx_poly_seq_scheme.pdb_ins_code 
_pdbx_poly_seq_scheme.hetero 
A 1 1 VAL 1 1 1 VAL VAL A . n 
A 1 2 GLN 2 2 2 GLN GLN A . n 
A 1 3 ILE 3 3 3 ILE ILE A . n 
A 1 4 VAL 4 4 4 VAL VAL A . n 
A 1 5 TYR 5 5 5 TYR TYR A . n 
A 1 6 LYS 6 6 6 LYS LYS A . n 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   hexameric 
_pdbx_struct_assembly.oligomeric_count     6 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1,2,3,4,5,6 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D,E,F 
# 
loop_
_pdbx_struct_oper_list.id 
_pdbx_struct_oper_list.type 
_pdbx_struct_oper_list.name 
_pdbx_struct_oper_list.symmetry_operation 
_pdbx_struct_oper_list.matrix[1][1] 
_pdbx_struct_oper_list.matrix[1][2] 
_pdbx_struct_oper_list.matrix[1][3] 
_pdbx_struct_oper_list.vector[1] 
_pdbx_struct_oper_list.matrix[2][1] 
_pdbx_struct_oper_list.matrix[2][2] 
_pdbx_struct_oper_list.matrix[2][3] 
_pdbx_struct_oper_list.vector[2] 
_pdbx_struct_oper_list.matrix[3][1] 
_pdbx_struct_oper_list.matrix[3][2] 
_pdbx_struct_oper_list.matrix[3][3] 
_pdbx_struct_oper_list.vector[3] 
1 'identity operation'         1_555 x,y,z           1.0000000000  0.0000000000 0.0000000000 0.0000000000   0.0000000000 1.0000000000 0.0000000000 
0.0000000000  0.0000000000 0.0000000000 1.0000000000  0.0000000000 
2 'crystal symmetry operation' 1_565 x,y+1,z         1.0000000000  0.0000000000 0.0000000000 0.0000000000   0.0000000000 1.0000000000 0.0000000000 
4.8310000000  0.0000000000 0.0000000000 1.0000000000  0.0000000000 
3 'crystal symmetry operation' 1_575 x,y+2,z         1.0000000000  0.0000000000 0.0000000000 0.0000000000   0.0000000000 1.0000000000 0.0000000000 
9.6620000000  0.0000000000 0.0000000000 1.0000000000  0.0000000000 
4 'crystal symmetry operation' 4_455 -x-1/2,y+1/2,-z -1.0000000000 0.0000000000 0.0000000000 -27.5280000000 0.0000000000 1.0000000000 0.0000000000 
2.4155000000  0.0000000000 0.0000000000 -1.0000000000 0.0000000000 
5 'crystal symmetry operation' 4_465 -x-1/2,y+3/2,-z -1.0000000000 0.0000000000 0.0000000000 -27.5280000000 0.0000000000 1.0000000000 0.0000000000 
7.2465000000  0.0000000000 0.0000000000 -1.0000000000 0.0000000000 
6 'crystal symmetry operation' 4_475 -x-1/2,y+5/2,-z -1.0000000000 0.0000000000 0.0000000000 -27.5280000000 0.0000000000 1.0000000000 0.0000000000 
12.0775000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 
# 
_pdbx_phasing_MR.entry_id                     3OVL 
_pdbx_phasing_MR.method_rotation              ? 
_pdbx_phasing_MR.method_translation           ? 
_pdbx_phasing_MR.model_details                'Phaser MODE: MR_AUTO' 
_pdbx_phasing_MR.R_factor                     ? 
_pdbx_phasing_MR.R_rigid_body                 ? 
_pdbx_phasing_MR.correlation_coeff_Fo_to_Fc   ? 
_pdbx_phasing_MR.correlation_coeff_Io_to_Ic   ? 
_pdbx_phasing_MR.d_res_high_rotation          1.800 
_pdbx_phasing_MR.d_res_low_rotation           26.820 
_pdbx_phasing_MR.d_res_high_translation       1.800 
_pdbx_phasing_MR.d_res_low_translation        26.820 
_pdbx_phasing_MR.packing                      ? 
_pdbx_phasing_MR.reflns_percent_rotation      ? 
_pdbx_phasing_MR.reflns_percent_translation   ? 
_pdbx_phasing_MR.sigma_F_rotation             ? 
_pdbx_phasing_MR.sigma_F_translation          ? 
_pdbx_phasing_MR.sigma_I_rotation             ? 
_pdbx_phasing_MR.sigma_I_translation          ? 
# 
_phasing.method   MR 
# 
loop_
_software.pdbx_ordinal 
_software.name 
_software.version 
_software.date 
_software.type 
_software.contact_author 
_software.contact_author_email 
_software.classification 
_software.location 
_software.language 
1 SCALEPACK   ?     ?                          program 'Zbyszek Otwinowski' hkl@hkl-xray.com            'data scaling'          http://www.hkl-xray.com/ 
?          
2 Phaser      2.1.4 'Wed Jun 24 14:00:05 2009' program 'Randy J. Read'      cimr-phaser@lists.cam.ac.uk 'molecular replacement' 
http://www-structmed.cimr.cam.ac.uk/phaser/  ?          
3 REFMAC5     ?     ?                          program 'Garib N. Murshudov' garib@ysbl.york.ac.uk       refinement              
http://www.ccp4.ac.uk/dist/html/refmac5.html Fortran_77 
4 pdb_extract 3.10  'June 10, 2010'            package PDB                  deposit@deposit.rcsb.org    'data extraction'       
http://sw-tools.pdb.org/apps/PDB_EXTRACT/    C++        
# 
_pdbx_prerelease_seq.entity_id             1 
_pdbx_prerelease_seq.seq_one_letter_code   VQIVYK 
# 
loop_
_pdbx_version.entry_id 
_pdbx_version.revision_date 
_pdbx_version.major_version 
_pdbx_version.minor_version 
_pdbx_version.details 
_pdbx_version.revision_type 
3OVL 2010-10-27 3 2    'compliance with PDB format V.3.20'          'Version format compliance' 
3OVL 2011-07-13 4 0000 'compliance with PDB Exchange Dictionary V4' 'Version format compliance' 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
B 2 ZN  1 7  2  ZN  ZN  A . 
C 2 ZN  1 8  1  ZN  ZN  A . 
D 3 ACY 1 9  1  ACY ACY A . 
E 4 ORA 1 79 79 ORA ORA A . 
F 5 HOH 1 10 1  HOH HOH A . 
F 5 HOH 2 11 2  HOH HOH A . 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'ZINC ION'                                                        ZN  
3 'ACETIC ACID'                                                     ACY 
4 '7-HYDROXY-8-[(E)-PHENYLDIAZENYL]NAPHTHALENE-1,3-DISULFONIC ACID' ORA 
5 water                                                             HOH 
# 
