data_4R0P
# 
_entry.id   4R0P 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.047 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB  4R0P       
RCSB RCSB086752 
# 
loop_
_database_PDB_rev.num 
_database_PDB_rev.date 
_database_PDB_rev.date_original 
_database_PDB_rev.mod_type 
_database_PDB_rev.replaces 
_database_PDB_rev.status 
1 2014-12-17 2014-08-01 0 4R0P ? 
2 2015-01-14 ?          1 4R0P ? 
# 
_database_PDB_rev_record.rev_num   2 
_database_PDB_rev_record.type      JRNL 
_database_PDB_rev_record.details   ? 
# 
_pdbx_database_status.entry_id                       4R0P 
_pdbx_database_status.status_code                    REL 
_pdbx_database_status.methods_development_category   ? 
_pdbx_database_status.deposit_site                   RCSB 
_pdbx_database_status.process_site                   RCSB 
_pdbx_database_status.SG_entry                       ? 
_pdbx_database_status.status_code_cs                 ? 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
'Sievers, S.'     1 
'Eisenberg, D.S.' 2 
'Sawaya, M.R.'    3 
# 
_citation.id                        primary 
_citation.title                     'Structure-based design of functional amyloid materials.' 
_citation.journal_abbrev            J.Am.Chem.Soc. 
_citation.journal_volume            136 
_citation.page_first                18044 
_citation.page_last                 18051 
_citation.year                      2014 
_citation.journal_id_ASTM           JACSAT 
_citation.country                   US 
_citation.journal_id_ISSN           0002-7863 
_citation.journal_id_CSD            0004 
_citation.book_publisher            ? 
_citation.pdbx_database_id_PubMed   25474758 
_citation.pdbx_database_id_DOI      10.1021/ja509648u 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Li, D.'          1  
primary 'Jones, E.M.'     2  
primary 'Sawaya, M.R.'    3  
primary 'Furukawa, H.'    4  
primary 'Luo, F.'         5  
primary 'Ivanova, M.'     6  
primary 'Sievers, S.A.'   7  
primary 'Wang, W.'        8  
primary 'Yaghi, O.M.'     9  
primary 'Liu, C.'         10 
primary 'Eisenberg, D.S.' 11 
# 
_cell.length_a           19.607 
_cell.length_b           4.839 
_cell.length_c           43.220 
_cell.angle_alpha        90.000 
_cell.angle_beta         90.000 
_cell.angle_gamma        90.000 
_cell.entry_id           4R0P 
_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             'P 21 21 21' 
_symmetry.entry_id                         4R0P 
_symmetry.Int_Tables_number                19 
_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 'Lysozyme C' 720.821 1 ? ? 'UNP RESIDUES 74-79' 3.2.1.17 
2 water   nat water        18.015  2 ? ? ?                    ?        
# 
loop_
_entity_keywords.entity_id 
_entity_keywords.text 
1 ? 
2 ? 
# 
loop_
_entity_name_com.entity_id 
_entity_name_com.name 
1 '1,4-beta-N-acetylmuramidase C' 
2 ?                               
# 
_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       IFQINS 
_entity_poly.pdbx_seq_one_letter_code_can   IFQINS 
_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 ILE n 
1 2 PHE n 
1 3 GLN n 
1 4 ILE n 
1 5 ASN n 
1 6 SER n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.organism_scientific    'Homo sapiens' 
_pdbx_entity_src_syn.organism_common_name   human 
_pdbx_entity_src_syn.ncbi_taxonomy_id       9606 
_pdbx_entity_src_syn.details                'IFQINS hexapeptide (residues 56-61) from human lysozyme, synthesized' 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    UNP 
_struct_ref.db_code                    LYSC_HUMAN 
_struct_ref.pdbx_db_accession          P61626 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   IFQINS 
_struct_ref.pdbx_align_begin           74 
_struct_ref.biol_id                    . 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              4R0P 
_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             P61626 
_struct_ref_seq.db_align_beg                  74 
_struct_ref_seq.db_align_end                  79 
_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 
ILE 'L-peptide linking' y ISOLEUCINE    ? 'C6 H13 N O2'  131.174 
PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2'  165.191 
GLN 'L-peptide linking' y GLUTAMINE     ? 'C5 H10 N2 O3' 146.146 
ASN 'L-peptide linking' y ASPARAGINE    ? 'C4 H8 N2 O3'  132.119 
SER 'L-peptide linking' y SERINE        ? 'C3 H7 N O3'   105.093 
HOH NON-POLYMER         . WATER         ? 'H2 O'         18.015  
# 
_exptl.crystals_number   1 
_exptl.entry_id          4R0P 
_exptl.method            'X-RAY DIFFRACTION' 
# 
_exptl_crystal.id                    1 
_exptl_crystal.pdbx_mosaicity        0.300 
_exptl_crystal.pdbx_mosaicity_esd    ? 
_exptl_crystal.density_Matthews      1.42 
_exptl_crystal.density_diffrn        ? 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_meas_temp     ? 
_exptl_crystal.density_percent_sol   13.51 
_exptl_crystal.size_max              ? 
_exptl_crystal.size_mid              ? 
_exptl_crystal.size_min              ? 
_exptl_crystal.size_rad              ? 
_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              6.5 
_exptl_crystal_grow.temp            298 
_exptl_crystal_grow.pdbx_details    
'reservoir contained  0.1M Bis-Tris pH 6.5, 3.0M Sodium Chloride, vapor diffusion, hanging drop, temperature 298K' 
_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                   'MAR CCD 165 mm' 
_diffrn_detector.pdbx_collection_date   2006-05-16 
_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   0.9466 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.diffrn_id                   1 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.type                        'ESRF BEAMLINE ID13' 
_diffrn_source.pdbx_wavelength_list        0.9466 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_site       ESRF 
_diffrn_source.pdbx_synchrotron_beamline   ID13 
# 
_reflns.entry_id                     4R0P 
_reflns.d_resolution_high            1.500 
_reflns.d_resolution_low             90.000 
_reflns.number_obs                   753 
_reflns.pdbx_Rmerge_I_obs            0.181 
_reflns.pdbx_netI_over_sigmaI        5.800 
_reflns.pdbx_chi_squared             1.055 
_reflns.pdbx_redundancy              13.100 
_reflns.percent_possible_obs         93.800 
_reflns.observed_criterion_sigma_F   ? 
_reflns.observed_criterion_sigma_I   -3.0 
_reflns.number_all                   753 
_reflns.pdbx_Rsym_value              ? 
_reflns.B_iso_Wilson_estimate        14.5 
_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.pdbx_rejects 
_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.pdbx_netI_over_sigmaI_obs 
_reflns_shell.number_possible 
_reflns_shell.number_unique_all 
_reflns_shell.Rmerge_F_all 
_reflns_shell.Rmerge_F_obs 
_reflns_shell.Rmerge_I_all 
_reflns_shell.meanI_over_sigI_all 
_reflns_shell.percent_possible_all 
_reflns_shell.pdbx_Rrim_I_all 
_reflns_shell.pdbx_Rpim_I_all 
_reflns_shell.pdbx_ordinal 
_reflns_shell.pdbx_diffrn_id 
1.500 1.620  ? ? ? 0 0.422 ? ? 1.078 8.800  ? ? ? 128 ? ? ? ? 81.000 ? ? 1 1 
1.620 1.780  ? ? ? 0 0.378 ? ? 1.014 9.700  ? ? ? 129 ? ? ? ? 94.200 ? ? 2 1 
1.780 2.040  ? ? ? 0 0.242 ? ? 1.054 16.400 ? ? ? 146 ? ? ? ? 96.700 ? ? 3 1 
2.040 2.560  ? ? ? 0 0.196 ? ? 1.092 15.700 ? ? ? 163 ? ? ? ? 96.400 ? ? 4 1 
2.560 90.000 ? ? ? 0 0.125 ? ? 1.028 13.800 ? ? ? 187 ? ? ? ? 99.500 ? ? 5 1 
# 
_computing.entry_id                           4R0P 
_computing.pdbx_data_reduction_ii             DENZO 
_computing.pdbx_data_reduction_ds             SCALEPACK 
_computing.data_collection                    ? 
_computing.structure_solution                 PHASER 
_computing.structure_refinement               'REFMAC 5.2.0019' 
_computing.pdbx_structure_refinement_method   ? 
# 
_refine.entry_id                               4R0P 
_refine.ls_d_res_high                          1.5200 
_refine.ls_d_res_low                           21.6100 
_refine.pdbx_ls_sigma_F                        0.000 
_refine.pdbx_data_cutoff_high_absF             ? 
_refine.pdbx_data_cutoff_low_absF              ? 
_refine.ls_percent_reflns_obs                  92.8900 
_refine.ls_number_reflns_obs                   732 
_refine.ls_number_reflns_all                   ? 
_refine.pdbx_ls_cross_valid_method             THROUGHOUT 
_refine.pdbx_R_Free_selection_details          RANDOM 
_refine.details                                'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS' 
_refine.ls_R_factor_all                        0.1623 
_refine.ls_R_factor_obs                        0.1623 
_refine.ls_R_factor_R_work                     0.1578 
_refine.ls_wR_factor_R_work                    0.1458 
_refine.ls_R_factor_R_free                     0.2008 
_refine.ls_wR_factor_R_free                    0.1884 
_refine.ls_percent_reflns_R_free               10.5000 
_refine.ls_number_reflns_R_free                77 
_refine.ls_R_factor_R_free_error               ? 
_refine.B_iso_mean                             4.9240 
_refine.solvent_model_param_bsol               ? 
_refine.solvent_model_param_ksol               ? 
_refine.pdbx_isotropic_thermal_model           ? 
_refine.aniso_B[1][1]                          0.4100 
_refine.aniso_B[2][2]                          0.2600 
_refine.aniso_B[3][3]                          -0.6700 
_refine.aniso_B[1][2]                          0.0000 
_refine.aniso_B[1][3]                          0.0000 
_refine.aniso_B[2][3]                          0.0000 
_refine.correlation_coeff_Fo_to_Fc             0.9690 
_refine.correlation_coeff_Fo_to_Fc_free        0.9660 
_refine.overall_SU_R_Cruickshank_DPI           0.0948 
_refine.overall_SU_R_free                      0.0969 
_refine.pdbx_overall_ESU_R                     0.0950 
_refine.pdbx_overall_ESU_R_Free                0.0970 
_refine.overall_SU_ML                          0.0540 
_refine.overall_SU_B                           1.5660 
_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                 0.8701 
_refine.B_iso_max                              20.850 
_refine.B_iso_min                              2.000 
_refine.pdbx_overall_phase_error               ? 
_refine.occupancy_max                          ? 
_refine.occupancy_min                          ? 
_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_diffrn_id                         1 
_refine.pdbx_refine_id                         'X-RAY DIFFRACTION' 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        51 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         0 
_refine_hist.number_atoms_solvent             2 
_refine_hist.number_atoms_total               53 
_refine_hist.d_res_high                       1.5200 
_refine_hist.d_res_low                        21.6100 
# 
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_restraint_function 
_refine_ls_restr.pdbx_refine_id 
r_bond_refined_d         57 0.013  0.023  ? ? 'X-RAY DIFFRACTION' 
r_angle_refined_deg      78 1.479  1.944  ? ? 'X-RAY DIFFRACTION' 
r_dihedral_angle_1_deg   7  5.547  5.000  ? ? 'X-RAY DIFFRACTION' 
r_dihedral_angle_2_deg   3  39.503 26.667 ? ? 'X-RAY DIFFRACTION' 
r_dihedral_angle_3_deg   11 7.721  15.000 ? ? 'X-RAY DIFFRACTION' 
r_chiral_restr           10 0.129  0.200  ? ? 'X-RAY DIFFRACTION' 
r_gen_planes_refined     43 0.004  0.020  ? ? 'X-RAY DIFFRACTION' 
r_nbd_refined            10 0.208  0.200  ? ? 'X-RAY DIFFRACTION' 
r_nbtor_refined          37 0.324  0.200  ? ? 'X-RAY DIFFRACTION' 
r_xyhbond_nbd_refined    1  0.007  0.200  ? ? 'X-RAY DIFFRACTION' 
r_symmetry_vdw_refined   8  0.100  0.200  ? ? 'X-RAY DIFFRACTION' 
r_symmetry_hbond_refined 1  0.010  0.200  ? ? 'X-RAY DIFFRACTION' 
r_mcbond_it              36 1.435  2.000  ? ? 'X-RAY DIFFRACTION' 
r_mcangle_it             56 2.474  3.000  ? ? 'X-RAY DIFFRACTION' 
r_scbond_it              25 2.129  2.000  ? ? 'X-RAY DIFFRACTION' 
r_scangle_it             21 2.005  3.000  ? ? 'X-RAY DIFFRACTION' 
# 
_refine_ls_shell.d_res_high                       1.5240 
_refine_ls_shell.d_res_low                        1.5640 
_refine_ls_shell.pdbx_total_number_of_bins_used   20 
_refine_ls_shell.percent_reflns_obs               75.4400 
_refine_ls_shell.number_reflns_R_work             36 
_refine_ls_shell.R_factor_all                     ? 
_refine_ls_shell.R_factor_R_work                  0.2150 
_refine_ls_shell.R_factor_R_free                  0.4680 
_refine_ls_shell.percent_reflns_R_free            ? 
_refine_ls_shell.number_reflns_R_free             7 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.number_reflns_all                43 
_refine_ls_shell.number_reflns_obs                ? 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.redundancy_reflns_obs            ? 
# 
_struct.entry_id                  4R0P 
_struct.title                     'Ifqins, an amyloid forming segment from human lysozyme spanning residues 56-61' 
_struct.pdbx_descriptor           'Lysozyme C (E.C.3.2.1.17)' 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        4R0P 
_struct_keywords.text            'amyloid-like protofibril, 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 ? 
# 
_struct_biol.id        1 
_struct_biol.details   
;There are two choices of the biological unit (fibrils). The first choice is a pair of indefinitely long beta sheets constructed from chain A and unit cell translations along the b direction (the b direction corresponds to the fiber axis) (i.e. X,Y,Z; X,Y+1,Z; X,Y+2,Z; etc.) together with a symmetry related sheet formed from -X,1/2+Y,-1/2-Z and its unit cell translations along the b direction (i.e. -X,3/2+Y,-1/2-Z; -X,5/2+Y,-1/2-Z, etc.). The second choice of biological unit is  a pair of beta sheets constructed from chain A and unit cell translations along the b direction (i.e. X,Y,Z; X,Y+1,Z; X,Y+2,Z; etc.) together with a symmetry related sheet formed from -1-X,1/2+Y,-1/2-Z and its unit cell translations along the b direction (i.e. -1-X,3/2+Y,-1/2-Z; -1-X,5/2+Y,-1/2-Z, etc.). REMARK 350 displays 5 strands from both sheets for the second choice.
;
# 
_atom_sites.entry_id                    4R0P 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.051002 
_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]   0.206654 
_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]   0.023137 
_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 
C 
N 
O 
# 
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   . ILE A 1 1 ? -5.744  0.857  0.784   1.00 7.25  ? ? ? ? ? ? 1   ILE A N   1 
ATOM   2  C CA  . ILE A 1 1 ? -4.756  0.956  -0.332  1.00 5.36  ? ? ? ? ? ? 1   ILE A CA  1 
ATOM   3  C C   . ILE A 1 1 ? -5.380  0.344  -1.595  1.00 4.27  ? ? ? ? ? ? 1   ILE A C   1 
ATOM   4  O O   . ILE A 1 1 ? -5.642  -0.858 -1.646  1.00 5.01  ? ? ? ? ? ? 1   ILE A O   1 
ATOM   5  C CB  . ILE A 1 1 ? -3.403  0.281  0.040   1.00 5.67  ? ? ? ? ? ? 1   ILE A CB  1 
ATOM   6  C CG1 . ILE A 1 1 ? -2.803  0.941  1.292   1.00 6.34  ? ? ? ? ? ? 1   ILE A CG1 1 
ATOM   7  C CG2 . ILE A 1 1 ? -2.420  0.346  -1.134  1.00 10.03 ? ? ? ? ? ? 1   ILE A CG2 1 
ATOM   8  C CD1 . ILE A 1 1 ? -1.631  0.180  1.920   1.00 8.20  ? ? ? ? ? ? 1   ILE A CD1 1 
ATOM   9  N N   . PHE A 1 2 ? -5.619  1.196  -2.595  1.00 2.00  ? ? ? ? ? ? 2   PHE A N   1 
ATOM   10 C CA  . PHE A 1 2 ? -6.296  0.840  -3.849  1.00 2.00  ? ? ? ? ? ? 2   PHE A CA  1 
ATOM   11 C C   . PHE A 1 2 ? -5.432  1.424  -4.980  1.00 2.00  ? ? ? ? ? ? 2   PHE A C   1 
ATOM   12 O O   . PHE A 1 2 ? -5.287  2.647  -5.079  1.00 2.73  ? ? ? ? ? ? 2   PHE A O   1 
ATOM   13 C CB  . PHE A 1 2 ? -7.700  1.478  -3.826  1.00 3.28  ? ? ? ? ? ? 2   PHE A CB  1 
ATOM   14 C CG  . PHE A 1 2 ? -8.591  1.121  -4.999  1.00 4.82  ? ? ? ? ? ? 2   PHE A CG  1 
ATOM   15 C CD1 . PHE A 1 2 ? -9.561  0.133  -4.872  1.00 5.04  ? ? ? ? ? ? 2   PHE A CD1 1 
ATOM   16 C CD2 . PHE A 1 2 ? -8.503  1.816  -6.204  1.00 6.12  ? ? ? ? ? ? 2   PHE A CD2 1 
ATOM   17 C CE1 . PHE A 1 2 ? -10.410 -0.184 -5.942  1.00 6.05  ? ? ? ? ? ? 2   PHE A CE1 1 
ATOM   18 C CE2 . PHE A 1 2 ? -9.344  1.509  -7.278  1.00 6.34  ? ? ? ? ? ? 2   PHE A CE2 1 
ATOM   19 C CZ  . PHE A 1 2 ? -10.301 0.506  -7.146  1.00 4.98  ? ? ? ? ? ? 2   PHE A CZ  1 
ATOM   20 N N   . GLN A 1 3 ? -4.852  0.550  -5.812  1.00 2.00  ? ? ? ? ? ? 3   GLN A N   1 
ATOM   21 C CA  . GLN A 1 3 ? -3.870  0.955  -6.843  1.00 2.00  ? ? ? ? ? ? 3   GLN A CA  1 
ATOM   22 C C   . GLN A 1 3 ? -4.157  0.335  -8.215  1.00 2.00  ? ? ? ? ? ? 3   GLN A C   1 
ATOM   23 O O   . GLN A 1 3 ? -4.306  -0.888 -8.310  1.00 2.00  ? ? ? ? ? ? 3   GLN A O   1 
ATOM   24 C CB  . GLN A 1 3 ? -2.452  0.546  -6.396  1.00 2.00  ? ? ? ? ? ? 3   GLN A CB  1 
ATOM   25 C CG  . GLN A 1 3 ? -1.964  1.201  -5.102  1.00 2.17  ? ? ? ? ? ? 3   GLN A CG  1 
ATOM   26 C CD  . GLN A 1 3 ? -0.652  0.610  -4.594  1.00 4.22  ? ? ? ? ? ? 3   GLN A CD  1 
ATOM   27 O OE1 . GLN A 1 3 ? -0.524  -0.604 -4.432  1.00 6.81  ? ? ? ? ? ? 3   GLN A OE1 1 
ATOM   28 N NE2 . GLN A 1 3 ? 0.318   1.471  -4.321  1.00 4.49  ? ? ? ? ? ? 3   GLN A NE2 1 
ATOM   29 N N   . ILE A 1 4 ? -4.234  1.172  -9.260  1.00 2.00  ? ? ? ? ? ? 4   ILE A N   1 
ATOM   30 C CA  A ILE A 1 4 ? -4.489  0.696  -10.630 0.50 2.00  ? ? ? ? ? ? 4   ILE A CA  1 
ATOM   31 C CA  B ILE A 1 4 ? -4.512  0.712  -10.633 0.50 2.00  ? ? ? ? ? ? 4   ILE A CA  1 
ATOM   32 C C   . ILE A 1 4 ? -3.567  1.340  -11.677 1.00 2.18  ? ? ? ? ? ? 4   ILE A C   1 
ATOM   33 O O   . ILE A 1 4 ? -3.390  2.557  -11.705 1.00 2.00  ? ? ? ? ? ? 4   ILE A O   1 
ATOM   34 C CB  A ILE A 1 4 ? -5.976  0.910  -11.073 0.50 2.00  ? ? ? ? ? ? 4   ILE A CB  1 
ATOM   35 C CB  B ILE A 1 4 ? -5.982  1.048  -11.079 0.50 2.90  ? ? ? ? ? ? 4   ILE A CB  1 
ATOM   36 C CG1 A ILE A 1 4 ? -6.946  0.114  -10.186 0.50 2.00  ? ? ? ? ? ? 4   ILE A CG1 1 
ATOM   37 C CG1 B ILE A 1 4 ? -7.030  0.659  -10.016 0.50 5.28  ? ? ? ? ? ? 4   ILE A CG1 1 
ATOM   38 C CG2 A ILE A 1 4 ? -6.170  0.526  -12.552 0.50 2.00  ? ? ? ? ? ? 4   ILE A CG2 1 
ATOM   39 C CG2 B ILE A 1 4 ? -6.299  0.444  -12.463 0.50 3.41  ? ? ? ? ? ? 4   ILE A CG2 1 
ATOM   40 C CD1 A ILE A 1 4 ? -8.416  0.279  -10.558 0.50 2.36  ? ? ? ? ? ? 4   ILE A CD1 1 
ATOM   41 C CD1 B ILE A 1 4 ? -7.265  -0.835 -9.828  0.50 5.14  ? ? ? ? ? ? 4   ILE A CD1 1 
ATOM   42 N N   . ASN A 1 5 ? -2.974  0.497  -12.532 1.00 2.00  ? ? ? ? ? ? 5   ASN A N   1 
ATOM   43 C CA  . ASN A 1 5 ? -2.190  0.932  -13.703 1.00 2.00  ? ? ? ? ? ? 5   ASN A CA  1 
ATOM   44 C C   . ASN A 1 5 ? -2.976  0.433  -14.929 1.00 2.69  ? ? ? ? ? ? 5   ASN A C   1 
ATOM   45 O O   . ASN A 1 5 ? -3.227  -0.768 -15.058 1.00 3.74  ? ? ? ? ? ? 5   ASN A O   1 
ATOM   46 C CB  . ASN A 1 5 ? -0.771  0.334  -13.719 1.00 2.01  ? ? ? ? ? ? 5   ASN A CB  1 
ATOM   47 C CG  . ASN A 1 5 ? 0.173   0.986  -12.708 1.00 2.00  ? ? ? ? ? ? 5   ASN A CG  1 
ATOM   48 O OD1 . ASN A 1 5 ? 0.230   2.210  -12.582 1.00 2.66  ? ? ? ? ? ? 5   ASN A OD1 1 
ATOM   49 N ND2 . ASN A 1 5 ? 0.945   0.158  -12.002 1.00 2.00  ? ? ? ? ? ? 5   ASN A ND2 1 
ATOM   50 N N   . SER A 1 6 ? -3.373  1.349  -15.811 1.00 4.34  ? ? ? ? ? ? 6   SER A N   1 
ATOM   51 C CA  . SER A 1 6 ? -4.166  0.996  -16.999 1.00 7.95  ? ? ? ? ? ? 6   SER A CA  1 
ATOM   52 C C   . SER A 1 6 ? -3.763  1.763  -18.263 1.00 12.44 ? ? ? ? ? ? 6   SER A C   1 
ATOM   53 O O   . SER A 1 6 ? -2.904  2.645  -18.243 1.00 9.51  ? ? ? ? ? ? 6   SER A O   1 
ATOM   54 C CB  . SER A 1 6 ? -5.657  1.207  -16.724 1.00 8.90  ? ? ? ? ? ? 6   SER A CB  1 
ATOM   55 O OG  . SER A 1 6 ? -5.928  2.572  -16.455 1.00 16.75 ? ? ? ? ? ? 6   SER A OG  1 
ATOM   56 O OXT . SER A 1 6 ? -4.298  1.522  -19.349 1.00 13.02 ? ? ? ? ? ? 6   SER A OXT 1 
HETATM 57 O O   . HOH B 2 . ? -8.955  -1.256 1.707   1.00 20.85 ? ? ? ? ? ? 101 HOH A O   1 
HETATM 58 O O   . HOH B 2 . ? -8.466  1.082  0.113   1.00 12.29 ? ? ? ? ? ? 102 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 ILE 1 1 1 ILE ILE A . n 
A 1 2 PHE 2 2 2 PHE PHE A . n 
A 1 3 GLN 3 3 3 GLN GLN A . n 
A 1 4 ILE 4 4 4 ILE ILE A . n 
A 1 5 ASN 5 5 5 ASN ASN A . n 
A 1 6 SER 6 6 6 SER SER A . n 
# 
_pdbx_phasing_MR.entry_id                     4R0P 
_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          2.310 
_pdbx_phasing_MR.d_res_low_rotation           21.610 
_pdbx_phasing_MR.d_res_high_translation       2.310 
_pdbx_phasing_MR.d_res_low_translation        21.610 
_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 DENZO       ?     ?                          program 'Zbyszek Otwinowski' hkl@hkl-xray.com            'data collection'       
http://www.hkl-xray.com/                     ?          
2 SCALEPACK   ?     ?                          program 'Zbyszek Otwinowski' hkl@hkl-xray.com            'data reduction'        
http://www.hkl-xray.com/                     ?          
3 Phaser      1.3.2 'Wed Feb 15 11:59:26 2006' program 'Randy J. Read'      cimr-phaser@lists.cam.ac.uk 'molecular replacement' 
http://www-structmed.cimr.cam.ac.uk/phaser/  ?          
4 REFMAC      ?     ?                          program 'Garib N. Murshudov' garib@ysbl.york.ac.uk       refinement              
http://www.ccp4.ac.uk/dist/html/refmac5.html Fortran_77 
5 PDB_EXTRACT 3.14  'Dec. 10, 2013'            package PDB                  deposit@deposit.rcsb.org    'data extraction'       
http://sw-tools.pdb.org/apps/PDB_EXTRACT/    C++        
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   decameric 
_pdbx_struct_assembly.oligomeric_count     10 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1,2,3,4,5,6,7,8,9,10 
_pdbx_struct_assembly_gen.asym_id_list      A,B 
# 
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_535 x,y-2,z           1.0000000000  0.0000000000 0.0000000000 0.0000000000   0.0000000000 
1.0000000000 0.0000000000 -9.6780000000 0.0000000000 0.0000000000 1.0000000000  0.0000000000   
3  'crystal symmetry operation' 1_545 x,y-1,z           1.0000000000  0.0000000000 0.0000000000 0.0000000000   0.0000000000 
1.0000000000 0.0000000000 -4.8390000000 0.0000000000 0.0000000000 1.0000000000  0.0000000000   
4  'crystal symmetry operation' 1_565 x,y+1,z           1.0000000000  0.0000000000 0.0000000000 0.0000000000   0.0000000000 
1.0000000000 0.0000000000 4.8390000000  0.0000000000 0.0000000000 1.0000000000  0.0000000000   
5  'crystal symmetry operation' 1_575 x,y+2,z           1.0000000000  0.0000000000 0.0000000000 0.0000000000   0.0000000000 
1.0000000000 0.0000000000 9.6780000000  0.0000000000 0.0000000000 1.0000000000  0.0000000000   
6  'crystal symmetry operation' 3_454 -x-1,y+1/2,-z-1/2 -1.0000000000 0.0000000000 0.0000000000 -19.6070000000 0.0000000000 
1.0000000000 0.0000000000 2.4195000000  0.0000000000 0.0000000000 -1.0000000000 -21.6100000000 
7  'crystal symmetry operation' 3_434 -x-1,y-3/2,-z-1/2 -1.0000000000 0.0000000000 0.0000000000 -19.6070000000 0.0000000000 
1.0000000000 0.0000000000 -7.2585000000 0.0000000000 0.0000000000 -1.0000000000 -21.6100000000 
8  'crystal symmetry operation' 3_444 -x-1,y-1/2,-z-1/2 -1.0000000000 0.0000000000 0.0000000000 -19.6070000000 0.0000000000 
1.0000000000 0.0000000000 -2.4195000000 0.0000000000 0.0000000000 -1.0000000000 -21.6100000000 
9  'crystal symmetry operation' 3_464 -x-1,y+3/2,-z-1/2 -1.0000000000 0.0000000000 0.0000000000 -19.6070000000 0.0000000000 
1.0000000000 0.0000000000 7.2585000000  0.0000000000 0.0000000000 -1.0000000000 -21.6100000000 
10 'crystal symmetry operation' 3_474 -x-1,y+5/2,-z-1/2 -1.0000000000 0.0000000000 0.0000000000 -19.6070000000 0.0000000000 
1.0000000000 0.0000000000 12.0975000000 0.0000000000 0.0000000000 -1.0000000000 -21.6100000000 
# 
loop_
_pdbx_version.entry_id 
_pdbx_version.revision_date 
_pdbx_version.major_version 
_pdbx_version.minor_version 
_pdbx_version.revision_type 
_pdbx_version.details 
4R0P 2014-12-17 4 0000 'Initial release' 'Initial release' 
4R0P 2015-01-14 4 0001 Citation          'Citation update' 
# 
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 HOH 1 101 1 HOH HOH A . 
B 2 HOH 2 102 2 HOH HOH A . 
# 
_pdbx_entity_nonpoly.entity_id   2 
_pdbx_entity_nonpoly.name        water 
_pdbx_entity_nonpoly.comp_id     HOH 
# 
