Biosynthesis of a bacterial meroterpenoid reveals a non-canonical class II meroterpenoid cyclase.
Wang, Zengyuan; Alsup, Tyler A.; Pan, Xingming; Li, Lu-Lu; Tian, Jupeng; Yang, Ziyi; Lin, Xiaoxu; Xu, Hui-Min; Rudolf, Jeffrey D.; Dong, Liao-Bin; Chemical science 16 (2024) 310–317; doi:10.1039/d4sc06010e

data_1573177
_publ_section_title
;
 Biosynthesis of a bacterial meroterpenoid reveals a non-canonical class
 II meroterpenoid cyclase.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              310
_journal_page_last               317
_journal_paper_doi               10.1039/d4sc06010e
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'C30 H51 N O5'
_chemical_formula_weight         505.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-17 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2412(2)
_cell_length_b                   12.2368(4)
_cell_length_c                   34.0916(10)
_cell_measurement_temperature    200(2)
_cell_volume                     3020.83(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            15374
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.760
_diffrn_reflns_theta_min         2.592
_exptl_absorpt_coefficient_mu    0.586
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 1836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0701
_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^)+(0.0493P)^2^+2.7925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1775
_reflns_Friedel_coverage         0.707
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                5340
_reflns_number_total             5945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06010e2.cif
_cod_data_source_block           wzy-487_auto
_cod_depositor_comments
'Adding full bibliography for 1573176--1573177.cif.'
_cod_database_code               1573177
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              79044
_shelx_hkl_checksum              57989