Heterologous expression of an <i>in planta</i>-upregulated gene cluster in the wheat pathogen <i>Parastagonospora nodorum</i> establishes the biosynthesis of methylene-bridged depsides.
Nguyen, Hera T.; Sbaraini, Nicolau; Bracegirdle, Joe; Smithers, Luke; Moggach, Stephen A.; Vuong, Daniel; Lacey, Ernest; Solomon, Peter S.; Haywood, Joel; Piggott, Andrew M.; Chooi, Yit-Heng; Chemical science 16 (2025) 21852–21861; doi:10.1039/d5sc05442g

data_1576015
_publ_section_title
;
 Heterologous expression of an <i>in planta</i>-upregulated gene cluster
 in the wheat pathogen <i>Parastagonospora nodorum</i> establishes the
 biosynthesis of methylene-bridged depsides.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              21852
_journal_page_last               21861
_journal_paper_doi               10.1039/d5sc05442g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C12 H32 O8 Si4 '
_chemical_formula_sum            'C12 H32 O8 Si4'
_chemical_formula_weight         416.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_block_doi                 10.5517/cc8674t
_audit_update_record
;
2004-07-09 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                71.974(8)
_cell_angle_beta                 82.221(9)
_cell_angle_gamma                72.695(8)
_cell_formula_units_Z            1
_cell_length_a                   6.5367(2)
_cell_length_b                   8.6085(2)
_cell_length_c                   10.8444(5)
_cell_measurement_reflns_used    3792
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.0
_cell_volume                     553.38(5)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8891
_diffrn_measured_fraction_theta_max 0.7149
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4223
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.06
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             224.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.74
_refine_ls_extinction_coef       375.4(51)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.519
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2260
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                2137
_reflns_number_total             2764
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d5sc05442g2.cif
_cod_data_source_block           ctc-iPr-T4
_cod_depositor_comments
'Adding full bibliography for 1576015--1576018.cif.'
_cod_original_cell_volume        553.38(3)
_cod_original_formula_sum        'C12 H32 O8 Si4 '
_cod_database_code               1576015