Precursor-Directed Biosynthesis of 16-Membered Macrolides by the Erythromycin Polyketide Synthase
Kenji Kinoshita; Paul G Williard; Chaitan Khosla; David E. Cane; Journal of the American Chemical Society 123 (2001) 2495–2502; doi:10.1021/ja004139l

data_4115460
_publ_section_title
;
 Precursor-Directed Biosynthesis of 16-Membered Macrolides by the
 Erythromycin Polyketide Synthase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2495
_journal_page_last               2502
_journal_paper_doi               10.1021/ja004139l
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         C23H40O6
_chemical_formula_sum            'C23 H40 O6'
_chemical_formula_weight         412.55
_chemical_melting_point          432(1)
_chemical_name_common            'compound 34'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.296(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.552(6)
_cell_length_b                   18.024(11)
_cell_length_c                   13.083(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2462(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11366
_diffrn_reflns_theta_full        23.43
_diffrn_reflns_theta_max         23.43
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             904
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6656
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                3847
_reflns_number_total             6656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja004139l.cif
_cod_data_source_block           dec6
_cod_database_code               4115460