6mvz.cif

data_6MVZ
# 
_entry.id   6MVZ 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.397 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
_database_2.pdbx_database_accession 
_database_2.pdbx_DOI 
PDB   6MVZ         pdb_00006mvz 10.2210/pdb6mvz/pdb 
WWPDB D_1000237716 ?            ?                   
# 
loop_
_pdbx_audit_revision_history.ordinal 
_pdbx_audit_revision_history.data_content_type 
_pdbx_audit_revision_history.major_revision 
_pdbx_audit_revision_history.minor_revision 
_pdbx_audit_revision_history.revision_date 
1 'Structure model' 1 0 2019-09-11 
2 'Structure model' 1 1 2024-10-23 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
_pdbx_audit_revision_details.details             ? 
# 
loop_
_pdbx_audit_revision_group.ordinal 
_pdbx_audit_revision_group.revision_ordinal 
_pdbx_audit_revision_group.data_content_type 
_pdbx_audit_revision_group.group 
1 2 'Structure model' 'Data collection'     
2 2 'Structure model' 'Database references' 
3 2 'Structure model' 'Structure summary'   
# 
loop_
_pdbx_audit_revision_category.ordinal 
_pdbx_audit_revision_category.revision_ordinal 
_pdbx_audit_revision_category.data_content_type 
_pdbx_audit_revision_category.category 
1 2 'Structure model' chem_comp_atom            
2 2 'Structure model' chem_comp_bond            
3 2 'Structure model' database_2                
4 2 'Structure model' pdbx_entry_details        
5 2 'Structure model' pdbx_modification_feature 
# 
loop_
_pdbx_audit_revision_item.ordinal 
_pdbx_audit_revision_item.revision_ordinal 
_pdbx_audit_revision_item.data_content_type 
_pdbx_audit_revision_item.item 
1 2 'Structure model' '_database_2.pdbx_DOI'                
2 2 'Structure model' '_database_2.pdbx_database_accession' 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        6MVZ 
_pdbx_database_status.recvd_initial_deposition_date   2018-10-29 
_pdbx_database_status.SG_entry                        N 
_pdbx_database_status.deposit_site                    RCSB 
_pdbx_database_status.process_site                    RCSB 
_pdbx_database_status.status_code_cs                  ? 
_pdbx_database_status.methods_development_category    ? 
_pdbx_database_status.pdb_format_compatible           Y 
_pdbx_database_status.status_code_nmr_data            ? 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Cameron, A.J.'  1 0000-0003-0680-6921 
'Harris, P.W.R.' 2 0000-0002-2579-4543 
'Brimble, M.A.'  3 0000-0002-7086-4096 
'Squire, C.J.'   4 0000-0001-9212-0461 
# 
_citation.abstract                  ? 
_citation.abstract_id_CAS           ? 
_citation.book_id_ISBN              ? 
_citation.book_publisher            ? 
_citation.book_publisher_city       ? 
_citation.book_title                ? 
_citation.coordinate_linkage        ? 
_citation.country                   UK 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            Org.Biomol.Chem. 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            ? 
_citation.journal_id_ISSN           1477-0539 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            17 
_citation.language                  ? 
_citation.page_first                3902 
_citation.page_last                 3913 
_citation.title                     
'Investigations of the key macrolactamisation step in the synthesis of cyclic tetrapeptide pseudoxylallemycin A.' 
_citation.year                      2019 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1039/c9ob00227h 
_citation.pdbx_database_id_PubMed   30941386 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Cameron, A.J.'  1 ? 
primary 'Squire, C.J.'   2 ? 
primary 'Gerenton, A.'   3 ? 
primary 'Stubbing, L.A.' 4 ? 
primary 'Harris, P.W.R.' 5 ? 
primary 'Brimble, M.A.'  6 ? 
# 
loop_
_entity.id 
_entity.type 
_entity.src_method 
_entity.pdbx_description 
_entity.formula_weight 
_entity.pdbx_number_of_molecules 
_entity.pdbx_ec 
_entity.pdbx_mutation 
_entity.pdbx_fragment 
_entity.details 
1 polymer     syn 'Linear precursor of pseudoxylallemycin A' 566.730 1 ? ? ? ? 
2 non-polymer syn 'trifluoroacetic acid'                     114.023 1 ? ? ? ? 
3 water       nat water                                      18.015  1 ? ? ? ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   yes 
_entity_poly.pdbx_seq_one_letter_code       '(MLE)F(MLE)F' 
_entity_poly.pdbx_seq_one_letter_code_can   LFLF 
_entity_poly.pdbx_strand_id                 A 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'trifluoroacetic acid' TFA 
3 water                  HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1 MLE n 
1 2 PHE n 
1 3 MLE n 
1 4 PHE n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.pdbx_src_id            1 
_pdbx_entity_src_syn.pdbx_alt_source_flag   sample 
_pdbx_entity_src_syn.pdbx_beg_seq_num       1 
_pdbx_entity_src_syn.pdbx_end_seq_num       4 
_pdbx_entity_src_syn.organism_scientific    Xylaria 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       37991 
_pdbx_entity_src_syn.details                ? 
# 
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 
HOH non-polymer         . WATER                  ? 'H2 O'        18.015  
MLE 'L-peptide linking' n N-METHYLLEUCINE        ? 'C7 H15 N O2' 145.199 
PHE 'L-peptide linking' y PHENYLALANINE          ? 'C9 H11 N O2' 165.189 
TFA non-polymer         . 'trifluoroacetic acid' ? 'C2 H F3 O2'  114.023 
# 
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 MLE 1 1001 1001 MLE MLE A . n 
A 1 2 PHE 2 1002 1002 PHE PHE A . n 
A 1 3 MLE 3 1003 1003 MLE MLE A . n 
A 1 4 PHE 4 1004 1004 PHE PHE A . n 
# 
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 TFA 1 2001 2001 TFA TFA A . 
C 3 HOH 1 3001 3001 HOH HOH A . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? SHELXL  ? ? ? . 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS     ? ? ? . 2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? Aimless ? ? ? . 3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? SHELXS  ? ? ? . 4 
# 
_cell.angle_alpha                  90.00 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.00 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.00 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     6MVZ 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     8.255 
_cell.length_a_esd                 ? 
_cell.length_b                     19.173 
_cell.length_b_esd                 ? 
_cell.length_c                     23.446 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        4 
_cell.reciprocal_angle_alpha       ? 
_cell.reciprocal_angle_beta        ? 
_cell.reciprocal_angle_gamma       ? 
_cell.reciprocal_angle_alpha_esd   ? 
_cell.reciprocal_angle_beta_esd    ? 
_cell.reciprocal_angle_gamma_esd   ? 
_cell.reciprocal_length_a          ? 
_cell.reciprocal_length_b          ? 
_cell.reciprocal_length_c          ? 
_cell.reciprocal_length_a_esd      ? 
_cell.reciprocal_length_b_esd      ? 
_cell.reciprocal_length_c_esd      ? 
_cell.pdbx_unique_axis             ? 
# 
_symmetry.entry_id                         6MVZ 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                19 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P 21 21 21' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
# 
_exptl.absorpt_coefficient_mu     ? 
_exptl.absorpt_correction_T_max   ? 
_exptl.absorpt_correction_T_min   ? 
_exptl.absorpt_correction_type    ? 
_exptl.absorpt_process_details    ? 
_exptl.entry_id                   6MVZ 
_exptl.crystals_number            1 
_exptl.details                    ? 
_exptl.method                     'X-RAY DIFFRACTION' 
_exptl.method_details             ? 
# 
_exptl_crystal.colour                      ? 
_exptl_crystal.density_diffrn              ? 
_exptl_crystal.density_Matthews            1.64 
_exptl_crystal.density_method              ? 
_exptl_crystal.density_percent_sol         24.86 
_exptl_crystal.description                 ? 
_exptl_crystal.F_000                       ? 
_exptl_crystal.id                          1 
_exptl_crystal.preparation                 ? 
_exptl_crystal.size_max                    ? 
_exptl_crystal.size_mid                    ? 
_exptl_crystal.size_min                    ? 
_exptl_crystal.size_rad                    ? 
_exptl_crystal.colour_lustre               ? 
_exptl_crystal.colour_modifier             ? 
_exptl_crystal.colour_primary              ? 
_exptl_crystal.density_meas                ? 
_exptl_crystal.density_meas_esd            ? 
_exptl_crystal.density_meas_gt             ? 
_exptl_crystal.density_meas_lt             ? 
_exptl_crystal.density_meas_temp           ? 
_exptl_crystal.density_meas_temp_esd       ? 
_exptl_crystal.density_meas_temp_gt        ? 
_exptl_crystal.density_meas_temp_lt        ? 
_exptl_crystal.pdbx_crystal_image_url      ? 
_exptl_crystal.pdbx_crystal_image_format   ? 
_exptl_crystal.pdbx_mosaicity              ? 
_exptl_crystal.pdbx_mosaicity_esd          ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          EVAPORATION 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              ? 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp            293 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    'ethanol, water' 
_exptl_crystal_grow.pdbx_pH_range   ? 
# 
_diffrn.ambient_environment              ? 
_diffrn.ambient_temp                     100 
_diffrn.ambient_temp_details             ? 
_diffrn.ambient_temp_esd                 ? 
_diffrn.crystal_id                       1 
_diffrn.crystal_support                  ? 
_diffrn.crystal_treatment                ? 
_diffrn.details                          ? 
_diffrn.id                               1 
_diffrn.ambient_pressure                 ? 
_diffrn.ambient_pressure_esd             ? 
_diffrn.ambient_pressure_gt              ? 
_diffrn.ambient_pressure_lt              ? 
_diffrn.ambient_temp_gt                  ? 
_diffrn.ambient_temp_lt                  ? 
_diffrn.pdbx_serial_crystal_experiment   N 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'DECTRIS EIGER X 16M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2018-07-13 
_diffrn_detector.pdbx_frequency               ? 
# 
_diffrn_radiation.collimation                      ? 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.filter_edge                      ? 
_diffrn_radiation.inhomogeneity                    ? 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.polarisn_norm                    ? 
_diffrn_radiation.polarisn_ratio                   ? 
_diffrn_radiation.probe                            ? 
_diffrn_radiation.type                             ? 
_diffrn_radiation.xray_symbol                      ? 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.pdbx_wavelength_list             ? 
_diffrn_radiation.pdbx_wavelength                  ? 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_analyzer                    ? 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.71075 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.current                     ? 
_diffrn_source.details                     ? 
_diffrn_source.diffrn_id                   1 
_diffrn_source.power                       ? 
_diffrn_source.size                        ? 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.target                      ? 
_diffrn_source.type                        'AUSTRALIAN SYNCHROTRON BEAMLINE MX2' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.71075 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   MX2 
_diffrn_source.pdbx_synchrotron_site       'Australian Synchrotron' 
# 
_reflns.B_iso_Wilson_estimate            ? 
_reflns.entry_id                         6MVZ 
_reflns.data_reduction_details           ? 
_reflns.data_reduction_method            ? 
_reflns.d_resolution_high                0.83 
_reflns.d_resolution_low                 23.44 
_reflns.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.number_all                       ? 
_reflns.number_obs                       4332 
_reflns.observed_criterion               ? 
_reflns.observed_criterion_F_max         ? 
_reflns.observed_criterion_F_min         ? 
_reflns.observed_criterion_I_max         ? 
_reflns.observed_criterion_I_min         ? 
_reflns.observed_criterion_sigma_F       ? 
_reflns.observed_criterion_sigma_I       ? 
_reflns.percent_possible_obs             98.0 
_reflns.R_free_details                   ? 
_reflns.Rmerge_F_all                     ? 
_reflns.Rmerge_F_obs                     ? 
_reflns.Friedel_coverage                 ? 
_reflns.number_gt                        ? 
_reflns.threshold_expression             ? 
_reflns.pdbx_redundancy                  14.3 
_reflns.pdbx_Rmerge_I_obs                0.117 
_reflns.pdbx_Rmerge_I_all                ? 
_reflns.pdbx_Rsym_value                  ? 
_reflns.pdbx_netI_over_av_sigmaI         ? 
_reflns.pdbx_netI_over_sigmaI            22.9 
_reflns.pdbx_res_netI_over_av_sigmaI_2   ? 
_reflns.pdbx_res_netI_over_sigmaI_2      ? 
_reflns.pdbx_chi_squared                 ? 
_reflns.pdbx_scaling_rejects             ? 
_reflns.pdbx_d_res_high_opt              ? 
_reflns.pdbx_d_res_low_opt               ? 
_reflns.pdbx_d_res_opt_method            ? 
_reflns.phase_calculation_details        ? 
_reflns.pdbx_Rrim_I_all                  ? 
_reflns.pdbx_Rpim_I_all                  0.033 
_reflns.pdbx_d_opt                       ? 
_reflns.pdbx_number_measured_all         ? 
_reflns.pdbx_diffrn_id                   1 
_reflns.pdbx_ordinal                     1 
_reflns.pdbx_CC_half                     0.989 
_reflns.pdbx_R_split                     ? 
# 
_reflns_shell.d_res_high                  0.83 
_reflns_shell.d_res_low                   0.85 
_reflns_shell.meanI_over_sigI_all         ? 
_reflns_shell.meanI_over_sigI_obs         16.5 
_reflns_shell.number_measured_all         ? 
_reflns_shell.number_measured_obs         ? 
_reflns_shell.number_possible             ? 
_reflns_shell.number_unique_all           ? 
_reflns_shell.number_unique_obs           253 
_reflns_shell.percent_possible_all        83.8 
_reflns_shell.percent_possible_obs        ? 
_reflns_shell.Rmerge_F_all                ? 
_reflns_shell.Rmerge_F_obs                ? 
_reflns_shell.Rmerge_I_all                ? 
_reflns_shell.Rmerge_I_obs                0.127 
_reflns_shell.meanI_over_sigI_gt          ? 
_reflns_shell.meanI_over_uI_all           ? 
_reflns_shell.meanI_over_uI_gt            ? 
_reflns_shell.number_measured_gt          ? 
_reflns_shell.number_unique_gt            ? 
_reflns_shell.percent_possible_gt         ? 
_reflns_shell.Rmerge_F_gt                 ? 
_reflns_shell.Rmerge_I_gt                 ? 
_reflns_shell.pdbx_redundancy             11.9 
_reflns_shell.pdbx_Rsym_value             ? 
_reflns_shell.pdbx_chi_squared            ? 
_reflns_shell.pdbx_netI_over_sigmaI_all   ? 
_reflns_shell.pdbx_netI_over_sigmaI_obs   ? 
_reflns_shell.pdbx_Rrim_I_all             ? 
_reflns_shell.pdbx_Rpim_I_all             0.038 
_reflns_shell.pdbx_rejects                ? 
_reflns_shell.pdbx_ordinal                1 
_reflns_shell.pdbx_diffrn_id              1 
_reflns_shell.pdbx_CC_half                0.990 
_reflns_shell.pdbx_R_split                ? 
# 
_refine.aniso_B[1][1]                            ? 
_refine.aniso_B[1][2]                            ? 
_refine.aniso_B[1][3]                            ? 
_refine.aniso_B[2][2]                            ? 
_refine.aniso_B[2][3]                            ? 
_refine.aniso_B[3][3]                            ? 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               ? 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               ? 
_refine.correlation_coeff_Fo_to_Fc_free          ? 
_refine.details                                  'full least squares refinement using SHELXL, anisotropic atoms, riding hydrogens.' 
_refine.diff_density_max                         ? 
_refine.diff_density_max_esd                     ? 
_refine.diff_density_min                         ? 
_refine.diff_density_min_esd                     ? 
_refine.diff_density_rms                         ? 
_refine.diff_density_rms_esd                     ? 
_refine.entry_id                                 6MVZ 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_abs_structure_details                 ? 
_refine.ls_abs_structure_Flack                   ? 
_refine.ls_abs_structure_Flack_esd               ? 
_refine.ls_abs_structure_Rogers                  ? 
_refine.ls_abs_structure_Rogers_esd              ? 
_refine.ls_d_res_high                            0.83 
_refine.ls_d_res_low                             23.44 
_refine.ls_extinction_coef                       ? 
_refine.ls_extinction_coef_esd                   ? 
_refine.ls_extinction_expression                 ? 
_refine.ls_extinction_method                     ? 
_refine.ls_goodness_of_fit_all                   ? 
_refine.ls_goodness_of_fit_all_esd               ? 
_refine.ls_goodness_of_fit_obs                   ? 
_refine.ls_goodness_of_fit_obs_esd               ? 
_refine.ls_hydrogen_treatment                    ? 
_refine.ls_matrix_type                           ? 
_refine.ls_number_constraints                    ? 
_refine.ls_number_parameters                     ? 
_refine.ls_number_reflns_all                     ? 
_refine.ls_number_reflns_obs                     4332 
_refine.ls_number_reflns_R_free                  ? 
_refine.ls_number_reflns_R_work                  ? 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    100 
_refine.ls_percent_reflns_R_free                 ? 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.0675 
_refine.ls_R_factor_R_free                       ? 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       ? 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    ? 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          ? 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               NONE 
_refine.pdbx_method_to_determine_struct          'AB INITIO PHASING' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       ? 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.pdbx_solvent_vdw_probe_radii             ? 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             ? 
_refine.pdbx_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 ? 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.pdbx_diffrn_id                           1 
_refine.overall_SU_B                             ? 
_refine.overall_SU_ML                            ? 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        41 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         7 
_refine_hist.number_atoms_solvent             1 
_refine_hist.number_atoms_total               49 
_refine_hist.d_res_high                       0.83 
_refine_hist.d_res_low                        23.44 
# 
_struct.entry_id                     6MVZ 
_struct.title                        'Mle-Phe-Mle-Phe. Linear precursor of pseudoxylallemycin A.' 
_struct.pdbx_model_details           ? 
_struct.pdbx_formula_weight          ? 
_struct.pdbx_formula_weight_method   ? 
_struct.pdbx_model_type_details      ? 
_struct.pdbx_CASP_flag               N 
# 
_struct_keywords.entry_id        6MVZ 
_struct_keywords.text            'tetrapeptide, N-methyl leucine, linear precursor of pseudoxylallemycin A, ANTIBIOTIC' 
_struct_keywords.pdbx_keywords   ANTIBIOTIC 
# 
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 3 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    6MVZ 
_struct_ref.pdbx_db_accession          6MVZ 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   ? 
_struct_ref.pdbx_align_begin           1 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              6MVZ 
_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                 4 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             6MVZ 
_struct_ref_seq.db_align_beg                  1001 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  1004 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       1001 
_struct_ref_seq.pdbx_auth_seq_align_end       1004 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
loop_
_pdbx_struct_assembly_prop.biol_id 
_pdbx_struct_assembly_prop.type 
_pdbx_struct_assembly_prop.value 
_pdbx_struct_assembly_prop.details 
1 'ABSA (A^2)' 0   ? 
1 MORE         0   ? 
1 'SSA (A^2)'  890 ? 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C 
# 
_pdbx_struct_assembly_auth_evidence.id                     1 
_pdbx_struct_assembly_auth_evidence.assembly_id            1 
_pdbx_struct_assembly_auth_evidence.experimental_support   none 
_pdbx_struct_assembly_auth_evidence.details                ? 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_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 
_struct_conn.pdbx_role 
covale1 covale both ? A MLE 1 C ? ? ? 1_555 A PHE 2 N ? ? A MLE 1001 A PHE 1002 1_555 ? ? ? ? ? ? ? 1.332 ? ? 
covale2 covale both ? A PHE 2 C ? ? ? 1_555 A MLE 3 N ? ? A PHE 1002 A MLE 1003 1_555 ? ? ? ? ? ? ? 1.336 ? ? 
covale3 covale both ? A MLE 3 C ? ? ? 1_555 A PHE 4 N ? ? A MLE 1003 A PHE 1004 1_555 ? ? ? ? ? ? ? 1.356 ? ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
loop_
_pdbx_modification_feature.ordinal 
_pdbx_modification_feature.label_comp_id 
_pdbx_modification_feature.label_asym_id 
_pdbx_modification_feature.label_seq_id 
_pdbx_modification_feature.label_alt_id 
_pdbx_modification_feature.modified_residue_label_comp_id 
_pdbx_modification_feature.modified_residue_label_asym_id 
_pdbx_modification_feature.modified_residue_label_seq_id 
_pdbx_modification_feature.modified_residue_label_alt_id 
_pdbx_modification_feature.auth_comp_id 
_pdbx_modification_feature.auth_asym_id 
_pdbx_modification_feature.auth_seq_id 
_pdbx_modification_feature.PDB_ins_code 
_pdbx_modification_feature.symmetry 
_pdbx_modification_feature.modified_residue_auth_comp_id 
_pdbx_modification_feature.modified_residue_auth_asym_id 
_pdbx_modification_feature.modified_residue_auth_seq_id 
_pdbx_modification_feature.modified_residue_PDB_ins_code 
_pdbx_modification_feature.modified_residue_symmetry 
_pdbx_modification_feature.comp_id_linking_atom 
_pdbx_modification_feature.modified_residue_id_linking_atom 
_pdbx_modification_feature.modified_residue_id 
_pdbx_modification_feature.ref_pcm_id 
_pdbx_modification_feature.ref_comp_id 
_pdbx_modification_feature.type 
_pdbx_modification_feature.category 
1 MLE A 1 ? . . . . MLE A 1001 ? 1_555 . . . . . . . LEU 1 MLE Methylation 'Named protein modification' 
2 MLE A 3 ? . . . . MLE A 1003 ? 1_555 . . . . . . . LEU 1 MLE Methylation 'Named protein modification' 
# 
_struct_site.id                   AC1 
_struct_site.pdbx_evidence_code   Software 
_struct_site.pdbx_auth_asym_id    A 
_struct_site.pdbx_auth_comp_id    TFA 
_struct_site.pdbx_auth_seq_id     2001 
_struct_site.pdbx_auth_ins_code   ? 
_struct_site.pdbx_num_residues    8 
_struct_site.details              'binding site for residue TFA A 2001' 
# 
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 8 MLE A 1 ? MLE A 1001 . ? 3_646 ? 
2 AC1 8 MLE A 1 ? MLE A 1001 . ? 2_664 ? 
3 AC1 8 PHE A 2 ? PHE A 1002 . ? 4_666 ? 
4 AC1 8 MLE A 3 ? MLE A 1003 . ? 2_664 ? 
5 AC1 8 MLE A 3 ? MLE A 1003 . ? 1_655 ? 
6 AC1 8 PHE A 4 ? PHE A 1004 . ? 1_655 ? 
7 AC1 8 PHE A 4 ? PHE A 1004 . ? 1_555 ? 
8 AC1 8 HOH C . ? HOH A 3001 . ? 1_555 ? 
# 
_pdbx_entry_details.entry_id                   6MVZ 
_pdbx_entry_details.compound_details           ? 
_pdbx_entry_details.source_details             ? 
_pdbx_entry_details.nonpolymer_details         ? 
_pdbx_entry_details.sequence_details           ? 
_pdbx_entry_details.has_ligand_of_interest     ? 
_pdbx_entry_details.has_protein_modification   Y 
# 
_pdbx_molecule_features.prd_id    PRD_002335 
_pdbx_molecule_features.name      'Linear precursor of pseudoxylallemycin A' 
_pdbx_molecule_features.type      Peptide-like 
_pdbx_molecule_features.class     Antibiotic 
_pdbx_molecule_features.details   
;Mle-Phe-Mle-Phe. Linear precursor of pseudoxylallemycin A. The peptide is linear, unlike Mle-Phe-Mle-Phe Pseudoxylallemycin A that is cyclic.
;
# 
_pdbx_molecule.instance_id   1 
_pdbx_molecule.prd_id        PRD_002335 
_pdbx_molecule.asym_id       A 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_ordinal 
HOH O    O N N 1  
HOH H1   H N N 2  
HOH H2   H N N 3  
MLE N    N N N 4  
MLE CN   C N N 5  
MLE CA   C N S 6  
MLE CB   C N N 7  
MLE CG   C N N 8  
MLE CD1  C N N 9  
MLE CD2  C N N 10 
MLE C    C N N 11 
MLE O    O N N 12 
MLE OXT  O N N 13 
MLE H    H N N 14 
MLE HN1  H N N 15 
MLE HN2  H N N 16 
MLE HN3  H N N 17 
MLE HA   H N N 18 
MLE HB2  H N N 19 
MLE HB3  H N N 20 
MLE HG   H N N 21 
MLE HD11 H N N 22 
MLE HD12 H N N 23 
MLE HD13 H N N 24 
MLE HD21 H N N 25 
MLE HD22 H N N 26 
MLE HD23 H N N 27 
MLE HXT  H N N 28 
PHE N    N N N 29 
PHE CA   C N S 30 
PHE C    C N N 31 
PHE O    O N N 32 
PHE CB   C N N 33 
PHE CG   C Y N 34 
PHE CD1  C Y N 35 
PHE CD2  C Y N 36 
PHE CE1  C Y N 37 
PHE CE2  C Y N 38 
PHE CZ   C Y N 39 
PHE OXT  O N N 40 
PHE H    H N N 41 
PHE H2   H N N 42 
PHE HA   H N N 43 
PHE HB2  H N N 44 
PHE HB3  H N N 45 
PHE HD1  H N N 46 
PHE HD2  H N N 47 
PHE HE1  H N N 48 
PHE HE2  H N N 49 
PHE HZ   H N N 50 
PHE HXT  H N N 51 
TFA C1   C N N 52 
TFA C2   C N N 53 
TFA O    O N N 54 
TFA F1   F N N 55 
TFA F2   F N N 56 
TFA F3   F N N 57 
TFA OXT  O N N 58 
TFA HXT  H N N 59 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
HOH O   H1   sing N N 1  
HOH O   H2   sing N N 2  
MLE N   CN   sing N N 3  
MLE N   CA   sing N N 4  
MLE N   H    sing N N 5  
MLE CN  HN1  sing N N 6  
MLE CN  HN2  sing N N 7  
MLE CN  HN3  sing N N 8  
MLE CA  CB   sing N N 9  
MLE CA  C    sing N N 10 
MLE CA  HA   sing N N 11 
MLE CB  CG   sing N N 12 
MLE CB  HB2  sing N N 13 
MLE CB  HB3  sing N N 14 
MLE CG  CD1  sing N N 15 
MLE CG  CD2  sing N N 16 
MLE CG  HG   sing N N 17 
MLE CD1 HD11 sing N N 18 
MLE CD1 HD12 sing N N 19 
MLE CD1 HD13 sing N N 20 
MLE CD2 HD21 sing N N 21 
MLE CD2 HD22 sing N N 22 
MLE CD2 HD23 sing N N 23 
MLE C   O    doub N N 24 
MLE C   OXT  sing N N 25 
MLE OXT HXT  sing N N 26 
PHE N   CA   sing N N 27 
PHE N   H    sing N N 28 
PHE N   H2   sing N N 29 
PHE CA  C    sing N N 30 
PHE CA  CB   sing N N 31 
PHE CA  HA   sing N N 32 
PHE C   O    doub N N 33 
PHE C   OXT  sing N N 34 
PHE CB  CG   sing N N 35 
PHE CB  HB2  sing N N 36 
PHE CB  HB3  sing N N 37 
PHE CG  CD1  doub Y N 38 
PHE CG  CD2  sing Y N 39 
PHE CD1 CE1  sing Y N 40 
PHE CD1 HD1  sing N N 41 
PHE CD2 CE2  doub Y N 42 
PHE CD2 HD2  sing N N 43 
PHE CE1 CZ   doub Y N 44 
PHE CE1 HE1  sing N N 45 
PHE CE2 CZ   sing Y N 46 
PHE CE2 HE2  sing N N 47 
PHE CZ  HZ   sing N N 48 
PHE OXT HXT  sing N N 49 
TFA C1  C2   sing N N 50 
TFA C1  O    doub N N 51 
TFA C1  OXT  sing N N 52 
TFA C2  F1   sing N N 53 
TFA C2  F2   sing N N 54 
TFA C2  F3   sing N N 55 
TFA OXT HXT  sing N N 56 
# 
_atom_sites.entry_id                    6MVZ 
_atom_sites.fract_transf_matrix[1][1]   0.121139 
_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]   0.052157 
_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]   0.042651 
_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 
F 
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.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 
HETATM 1  N N   . MLE A 1 1 ? -1.988 15.766 19.167 1.000 3.46 ? 1001 MLE A N   1 
HETATM 2  C CN  . MLE A 1 1 ? -1.911 16.924 18.234 1.000 4.02 ? 1001 MLE A CN  1 
HETATM 3  C CA  . MLE A 1 1 ? -0.663 15.233 19.589 1.000 3.44 ? 1001 MLE A CA  1 
HETATM 4  C CB  . MLE A 1 1 ? -0.898 14.158 20.669 1.000 3.83 ? 1001 MLE A CB  1 
HETATM 5  C CG  . MLE A 1 1 ? 0.374  13.573 21.288 1.000 4.10 ? 1001 MLE A CG  1 
HETATM 6  C CD1 . MLE A 1 1 ? 1.110  14.593 22.142 1.000 5.16 ? 1001 MLE A CD1 1 
HETATM 7  C CD2 . MLE A 1 1 ? 0.024  12.344 22.146 1.000 5.28 ? 1001 MLE A CD2 1 
HETATM 8  C C   . MLE A 1 1 ? 0.027  14.627 18.372 1.000 3.27 ? 1001 MLE A C   1 
HETATM 9  O O   . MLE A 1 1 ? -0.618 13.872 17.611 1.000 3.80 ? 1001 MLE A O   1 
ATOM   10 N N   . PHE A 1 2 ? 1.313  14.938 18.221 1.000 3.16 ? 1002 PHE A N   1 
ATOM   11 C CA  . PHE A 1 2 ? 2.117  14.450 17.105 1.000 3.40 ? 1002 PHE A CA  1 
ATOM   12 C C   . PHE A 1 2 ? 3.285  13.617 17.674 1.000 3.38 ? 1002 PHE A C   1 
ATOM   13 O O   . PHE A 1 2 ? 4.253  14.238 18.149 1.000 4.85 ? 1002 PHE A O   1 
ATOM   14 C CB  . PHE A 1 2 ? 2.706  15.619 16.292 1.000 4.09 ? 1002 PHE A CB  1 
ATOM   15 C CG  . PHE A 1 2 ? 1.665  16.560 15.713 1.000 3.75 ? 1002 PHE A CG  1 
ATOM   16 C CD1 . PHE A 1 2 ? 1.127  16.338 14.447 1.000 4.01 ? 1002 PHE A CD1 1 
ATOM   17 C CD2 . PHE A 1 2 ? 1.263  17.689 16.421 1.000 4.04 ? 1002 PHE A CD2 1 
ATOM   18 C CE1 . PHE A 1 2 ? 0.208  17.235 13.901 1.000 4.10 ? 1002 PHE A CE1 1 
ATOM   19 C CE2 . PHE A 1 2 ? 0.345  18.582 15.881 1.000 4.22 ? 1002 PHE A CE2 1 
ATOM   20 C CZ  . PHE A 1 2 ? -0.184 18.354 14.613 1.000 4.28 ? 1002 PHE A CZ  1 
HETATM 21 N N   . MLE A 1 3 ? 3.221  12.283 17.686 1.000 3.47 ? 1003 MLE A N   1 
HETATM 22 C CN  . MLE A 1 3 ? 2.107  11.519 17.092 1.000 4.27 ? 1003 MLE A CN  1 
HETATM 23 C CA  . MLE A 1 3 ? 4.402  11.518 18.168 1.000 3.56 ? 1003 MLE A CA  1 
HETATM 24 C CB  . MLE A 1 3 ? 4.091  10.495 19.268 1.000 4.09 ? 1003 MLE A CB  1 
HETATM 25 C CG  . MLE A 1 3 ? 4.714  10.855 20.618 1.000 4.27 ? 1003 MLE A CG  1 
HETATM 26 C CD1 . MLE A 1 3 ? 4.659  9.698  21.604 1.000 4.99 ? 1003 MLE A CD1 1 
HETATM 27 C CD2 . MLE A 1 3 ? 4.101  12.108 21.215 1.000 5.82 ? 1003 MLE A CD2 1 
HETATM 28 C C   . MLE A 1 3 ? 5.033  10.893 16.918 1.000 3.49 ? 1003 MLE A C   1 
HETATM 29 O O   . MLE A 1 3 ? 4.705  9.782  16.486 1.000 4.05 ? 1003 MLE A O   1 
ATOM   30 N N   . PHE A 1 4 ? 5.932  11.681 16.278 1.000 3.60 ? 1004 PHE A N   1 
ATOM   31 C CA  . PHE A 1 4 ? 6.466  11.344 14.967 1.000 3.73 ? 1004 PHE A CA  1 
ATOM   32 C C   . PHE A 1 4 ? 7.501  10.238 15.005 1.000 3.79 ? 1004 PHE A C   1 
ATOM   33 O O   . PHE A 1 4 ? 8.030  9.823  16.014 1.000 4.24 ? 1004 PHE A O   1 
ATOM   34 C CB  . PHE A 1 4 ? 7.087  12.596 14.319 1.000 4.08 ? 1004 PHE A CB  1 
ATOM   35 C CG  . PHE A 1 4 ? 6.070  13.618 13.854 1.000 3.84 ? 1004 PHE A CG  1 
ATOM   36 C CD1 . PHE A 1 4 ? 5.165  13.316 12.849 1.000 4.80 ? 1004 PHE A CD1 1 
ATOM   37 C CD2 . PHE A 1 4 ? 6.083  14.915 14.357 1.000 4.12 ? 1004 PHE A CD2 1 
ATOM   38 C CE1 . PHE A 1 4 ? 4.280  14.266 12.363 1.000 5.01 ? 1004 PHE A CE1 1 
ATOM   39 C CE2 . PHE A 1 4 ? 5.227  15.884 13.848 1.000 4.58 ? 1004 PHE A CE2 1 
ATOM   40 C CZ  . PHE A 1 4 ? 4.332  15.565 12.837 1.000 4.78 ? 1004 PHE A CZ  1 
ATOM   41 O OXT . PHE A 1 4 ? 7.761  9.819  13.767 1.000 4.72 ? 1004 PHE A OXT 1 
HETATM 42 C C1  . TFA B 2 . ? 10.847 8.106  13.529 1.000 3.89 ? 2001 TFA A C1  1 
HETATM 43 C C2  . TFA B 2 . ? 11.368 9.443  12.938 1.000 4.30 ? 2001 TFA A C2  1 
HETATM 44 O O   . TFA B 2 . ? 9.614  8.001  13.619 1.000 4.59 ? 2001 TFA A O   1 
HETATM 45 F F1  . TFA B 2 . ? 12.674 9.438  12.668 1.000 5.59 ? 2001 TFA A F1  1 
HETATM 46 F F2  . TFA B 2 . ? 10.723 9.750  11.802 1.000 5.65 ? 2001 TFA A F2  1 
HETATM 47 F F3  . TFA B 2 . ? 11.156 10.447 13.792 1.000 6.18 ? 2001 TFA A F3  1 
HETATM 48 O OXT . TFA B 2 . ? 11.705 7.276  13.897 1.000 4.33 ? 2001 TFA A OXT 1 
HETATM 49 O O   . HOH C 3 . ? 14.071 7.413  15.349 1.000 4.53 ? 3001 HOH A O   1 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
1  N N   . MLE A 1 ? 0.0306 0.0436 0.0496 0.0007  -0.0034 -0.0040 1001 MLE A N   
2  C CN  . MLE A 1 ? 0.0403 0.0455 0.0577 0.0016  -0.0066 0.0005  1001 MLE A CN  
3  C CA  . MLE A 1 ? 0.0321 0.0432 0.0475 0.0020  -0.0031 -0.0032 1001 MLE A CA  
4  C CB  . MLE A 1 ? 0.0406 0.0453 0.0511 0.0002  0.0017  0.0010  1001 MLE A CB  
5  C CG  . MLE A 1 ? 0.0441 0.0534 0.0489 0.0044  -0.0022 0.0010  1001 MLE A CG  
6  C CD1 . MLE A 1 ? 0.0601 0.0631 0.0613 -0.0043 -0.0156 0.0016  1001 MLE A CD1 
7  C CD2 . MLE A 1 ? 0.0718 0.0553 0.0616 0.0054  -0.0042 0.0090  1001 MLE A CD2 
8  C C   . MLE A 1 ? 0.0319 0.0396 0.0455 0.0013  -0.0015 0.0003  1001 MLE A C   
9  O O   . MLE A 1 ? 0.0312 0.0525 0.0522 -0.0036 -0.0014 -0.0107 1001 MLE A O   
10 N N   . PHE A 2 ? 0.0274 0.0421 0.0434 0.0005  0.0009  -0.0029 1002 PHE A N   
11 C CA  . PHE A 2 ? 0.0295 0.0469 0.0450 0.0025  0.0000  -0.0059 1002 PHE A CA  
12 C C   . PHE A 2 ? 0.0265 0.0463 0.0481 0.0009  -0.0020 -0.0039 1002 PHE A C   
13 O O   . PHE A 2 ? 0.0382 0.0446 0.0905 0.0002  -0.0206 -0.0034 1002 PHE A O   
14 C CB  . PHE A 2 ? 0.0345 0.0567 0.0550 -0.0010 0.0032  0.0056  1002 PHE A CB  
15 C CG  . PHE A 2 ? 0.0309 0.0518 0.0514 -0.0033 0.0012  0.0068  1002 PHE A CG  
16 C CD1 . PHE A 2 ? 0.0421 0.0521 0.0491 -0.0015 0.0022  -0.0006 1002 PHE A CD1 
17 C CD2 . PHE A 2 ? 0.0452 0.0513 0.0478 -0.0038 -0.0030 0.0035  1002 PHE A CD2 
18 C CE1 . PHE A 2 ? 0.0431 0.0549 0.0483 -0.0019 -0.0025 0.0039  1002 PHE A CE1 
19 C CE2 . PHE A 2 ? 0.0532 0.0462 0.0512 -0.0019 0.0043  0.0006  1002 PHE A CE2 
20 C CZ  . PHE A 2 ? 0.0466 0.0492 0.0571 0.0012  -0.0031 0.0106  1002 PHE A CZ  
21 N N   . MLE A 3 ? 0.0243 0.0449 0.0547 -0.0003 -0.0028 -0.0049 1003 MLE A N   
22 C CN  . MLE A 3 ? 0.0375 0.0434 0.0716 -0.0030 -0.0064 -0.0039 1003 MLE A CN  
23 C CA  . MLE A 3 ? 0.0340 0.0447 0.0485 -0.0022 -0.0034 -0.0011 1003 MLE A CA  
24 C CB  . MLE A 3 ? 0.0451 0.0461 0.0549 -0.0017 -0.0006 0.0019  1003 MLE A CB  
25 C CG  . MLE A 3 ? 0.0458 0.0537 0.0532 -0.0022 0.0003  0.0011  1003 MLE A CG  
26 C CD1 . MLE A 3 ? 0.0606 0.0586 0.0589 0.0051  0.0014  0.0048  1003 MLE A CD1 
27 C CD2 . MLE A 3 ? 0.0897 0.0597 0.0587 0.0041  0.0060  -0.0071 1003 MLE A CD2 
28 C C   . MLE A 3 ? 0.0307 0.0393 0.0547 0.0018  0.0036  0.0034  1003 MLE A C   
29 O O   . MLE A 3 ? 0.0423 0.0429 0.0596 -0.0030 0.0025  -0.0051 1003 MLE A O   
30 N N   . PHE A 4 ? 0.0368 0.0433 0.0486 -0.0035 0.0026  -0.0030 1004 PHE A N   
31 C CA  . PHE A 4 ? 0.0360 0.0490 0.0483 0.0027  0.0002  -0.0034 1004 PHE A CA  
32 C C   . PHE A 4 ? 0.0378 0.0486 0.0490 -0.0018 0.0018  0.0018  1004 PHE A C   
33 O O   . PHE A 4 ? 0.0436 0.0540 0.0539 0.0009  -0.0041 0.0047  1004 PHE A O   
34 C CB  . PHE A 4 ? 0.0383 0.0546 0.0528 -0.0013 0.0039  0.0002  1004 PHE A CB  
35 C CG  . PHE A 4 ? 0.0385 0.0529 0.0459 -0.0007 0.0012  0.0042  1004 PHE A CG  
36 C CD1 . PHE A 4 ? 0.0609 0.0548 0.0558 0.0029  -0.0077 -0.0063 1004 PHE A CD1 
37 C CD2 . PHE A 4 ? 0.0418 0.0502 0.0552 -0.0060 0.0037  0.0025  1004 PHE A CD2 
38 C CE1 . PHE A 4 ? 0.0590 0.0611 0.0590 0.0088  -0.0149 0.0014  1004 PHE A CE1 
39 C CE2 . PHE A 4 ? 0.0483 0.0522 0.0632 0.0003  0.0048  0.0023  1004 PHE A CE2 
40 C CZ  . PHE A 4 ? 0.0521 0.0642 0.0546 0.0084  0.0037  0.0060  1004 PHE A CZ  
41 O OXT . PHE A 4 ? 0.0569 0.0598 0.0518 0.0154  0.0021  0.0001  1004 PHE A OXT 
42 C C1  . TFA B . ? 0.0397 0.0506 0.0488 -0.0001 0.0037  -0.0014 2001 TFA A C1  
43 C C2  . TFA B . ? 0.0452 0.0571 0.0513 -0.0035 -0.0029 0.0006  2001 TFA A C2  
44 O O   . TFA B . ? 0.0372 0.0551 0.0717 0.0038  0.0053  0.0069  2001 TFA A O   
45 F F1  . TFA B . ? 0.0494 0.0689 0.0814 -0.0098 0.0058  0.0072  2001 TFA A F1  
46 F F2  . TFA B . ? 0.0677 0.0758 0.0583 -0.0099 -0.0082 0.0192  2001 TFA A F2  
47 F F3  . TFA B . ? 0.0914 0.0531 0.0764 -0.0063 0.0072  -0.0110 2001 TFA A F3  
48 O OXT . TFA B . ? 0.0397 0.0572 0.0577 0.0018  -0.0017 0.0055  2001 TFA A OXT 
49 O O   . HOH C . ? 0.0562 0.0433 0.0622 0.0062  -0.0090 -0.0037 3001 HOH A O   
#