Collaborative Biosynthesis of Maleimide- and Succinimide-Containing Natural Products by Fungal Polyketide Megasynthases.
Sato, Michio; Dander, Jacob E.; Sato, Chizuru; Hung, Yiu-Sun; Gao, Shu-Shan; Tang, Man-Cheng; Hang, Leibniz; Winter, Jaclyn M.; Garg, Neil K.; Watanabe, Kenji; Tang, Yi; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b02432

data_4125912
_publ_section_title
;
 Collaborative Biosynthesis of Maleimide- and Succinimide-Containing
 Natural Products by Fungal Polyketide Megasynthases.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b02432
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C37 H48 N2 O6'
_chemical_formula_sum            'C37 H48 N2 O6'
_chemical_formula_weight         616.77
_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'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 101.601(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2286(12)
_cell_length_b                   5.0539(3)
_cell_length_c                   27.8102(14)
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.83
_cell_measurement_theta_min      3.75
_cell_volume                     3335.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12128
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.720
_diffrn_reflns_theta_min         1.622
_diffrn_source                   'I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
; 
 Flack x determined using 1406 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5454
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0495P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.546
_reflns_Friedel_fraction_full    0.722
_reflns_Friedel_fraction_max     0.669
_reflns_number_gt                4533
_reflns_number_total             5454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02432_si_002.cif
_cod_data_source_block           cu_tang1601_a
_cod_database_code               4125912
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2014/6
_shelx_res_checksum              14408
_shelx_hkl_checksum              97382