Identification of Ophiobolin F Synthase by a Genome Mining Approach: A Sesterterpene Synthase from Aspergillus clavatus.
Chiba, Ryota; Minami, Atsushi; Gomi, Katsuya; Oikawa, Hideaki; Organic letters 15 (2013) 594–597; doi:10.1021/ol303408a

data_1508892
_publ_section_title
;
 Identification of Ophiobolin F Synthase by a Genome Mining Approach: A
 Sesterterpene Synthase from Aspergillus clavatus.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              594
_journal_page_last               597
_journal_paper_doi               10.1021/ol303408a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C25 H42 O'
_chemical_formula_sum            'C25 H42 O'
_chemical_formula_weight         358.61
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   6.2140(3)
_cell_length_b                   15.5633(9)
_cell_length_c                   45.916(3)
_cell_measurement_reflns_used    23903
_cell_measurement_temperature    140
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.17
_cell_volume                     4440.6(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            36459
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.290
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8263
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1167P)^2^+3.6211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2334
_reflns_number_gt                6195
_reflns_number_total             8265
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol303408a_si_001.cif
_cod_data_source_block           yuuhann120808
_cod_database_code               1508892