A heterologous expression platform in <i>Aspergillus nidulans</i> for the elucidation of cryptic secondary metabolism biosynthetic gene clusters: discovery of the <i>Aspergillus fumigatus</i> sartorypyrone biosynthetic pathway.
Lin, Shu-Yi; Oakley, C. Elizabeth; Jenkinson, Cory B.; Chiang, Yi-Ming; Lee, Ching-Kuo; Jones, Christopher G.; Seidler, Paul M.; Nelson, Hosea M.; Todd, Richard B.; Wang, Clay C. C.; Oakley, Berl R.; Chemical science 14 (2023) 11022–11032; doi:10.1039/d3sc02226a

data_1569323
_publ_section_title
;
 A heterologous expression platform in <i>Aspergillus nidulans</i> for the
 elucidation of cryptic secondary metabolism biosynthetic gene clusters:
 discovery of the <i>Aspergillus fumigatus</i> sartorypyrone biosynthetic
 pathway.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              11022
_journal_page_last               11032
_journal_paper_doi               10.1039/d3sc02226a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C26 H38 O4'
_chemical_formula_sum            'C26 H38 O4'
_chemical_formula_weight         414.56
_chemical_name_systematic        'Sartorypyrone F'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-29 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.52(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   50.1(2)
_cell_length_b                   6.67(2)
_cell_length_c                   12.670(10)
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      0.718
_cell_measurement_theta_min      0.075
_cell_volume                     4187(2)
_computing_cell_refinement       'XSCALE XDS'
_computing_data_collection       Ceta-D
_computing_data_reduction        XDSCONV
_computing_molecular_graphics    Shelxle
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.843
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'Talos F200C'
_diffrn_measurement_method       'continuous rotation'
_diffrn_radiation_type           '200 KeV electrons'
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_Laue_measured_fraction_full 0.843
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13017
_diffrn_reflns_point_group_measured_fraction_full 0.845
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        0.718
_diffrn_reflns_theta_max         0.718
_diffrn_reflns_theta_min         0.075
_diffrn_source                   'electron microscope FEG'
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  0.0
_exptl_absorpt_correction_T_min  0.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     849
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.1502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3261
_refine_ls_wR_factor_ref         0.3363
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.847
_reflns_Friedel_fraction_max     0.847
_reflns_number_gt                2981
_reflns_number_total             3723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02226a2.cif
_cod_data_source_block           sartorypyrone_F
_cod_depositor_comments          'Adding full bibliography for 1569323.cif.'
_cod_original_cell_volume        4190(24)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1569323
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              58325
_shelx_hkl_checksum              73965