Global genome mining-driven discovery of an unusual biosynthetic logic for fungal polyketide-terpenoid hybrids.
Yan, Dexiu; Matsuda, Yudai; Chemical science 15 (2024) 3011–3017; doi:10.1039/d3sc06001b

data_1570801
_publ_section_title
;
 Global genome mining-driven discovery of an unusual biosynthetic logic
 for fungal polyketide-terpenoid hybrids.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              3011
_journal_page_last               3017
_journal_paper_doi               10.1039/d3sc06001b
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
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_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-09-08 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                107.62(4)
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_cell_angle_gamma                93.69(4)
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_cell_length_c                   12.657(16)
_cell_measurement_reflns_used    9889
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_cell_measurement_theta_max      74.33
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_cell_volume                     1202(3)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
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_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39390
_diffrn_reflns_point_group_measured_fraction_full 0.972
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.785
_diffrn_reflns_theta_min         3.946
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.09
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_refine_diff_density_max         0.183
_refine_diff_density_min         -0.260
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_refine_ls_abs_structure_details
;
 Flack x determined using 3646 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(8)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9406
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.1946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                8543
_reflns_number_total             9406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06001b2.cif
_cod_data_source_block           9_a
_cod_depositor_comments          'Adding full bibliography for 1570801.cif.'
_cod_database_code               1570801
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              79684