Harnessing the catalytic plasticity of the ent-kaurene synthase from Bradyrhizobium japonicum to produce the ent-rosane and ent-pimarane scaffolds
Zhang, Fan; Wang, Su-Jing; Xiao, Wen; Yu, Ming-Zhu; Sha, Feng; Wu, Ruibo; Xiang, Zheng; Catalysis Science & Technology 14 (2024) 306–314; doi:10.1039/D3CY00115F

data_1570453
_publ_section_title
;
 Harnessing the catalytic plasticity of the ent-kaurene synthase from
 Bradyrhizobium japonicum to produce the ent-rosane and ent-pimarane
 scaffolds
;
_journal_issue                   2
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              306
_journal_page_last               314
_journal_paper_doi               10.1039/D3CY00115F
_journal_volume                  14
_journal_year                    2024
_chemical_absolute_configuration s
_chemical_formula_sum            'C27 H37 N O4'
_chemical_formula_weight         439.57
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-05 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.3183(6)
_cell_angle_beta                 93.9440(6)
_cell_angle_gamma                114.2977(8)
_cell_formula_units_Z            2
_cell_length_a                   6.10213(5)
_cell_length_b                   7.30975(6)
_cell_length_c                   29.70773(19)
_cell_measurement_reflns_used    28460
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      76.6150
_cell_measurement_theta_min      2.9890
_cell_volume                     1201.426(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            32246
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.941
_diffrn_reflns_theta_min         2.991
_exptl_absorpt_coefficient_mu    0.639
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       Block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
;
 Flack x determined using 4011 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_coef       0.0092(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9065
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0522P)^2^+0.1039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                8892
_reflns_number_total             9065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cy00115f2.cif
_cod_data_source_block           20200826-wsj-6-51-product
_cod_depositor_comments
;
          Adding full bibliography for 1570453.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H74 N2 O8'
_cod_original_formula_weight         879.15
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1201.425(18)
_cod_database_code               1570453
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              41515