Creation of an HDAC-Based Yeast Screening Method for Evaluation of Marine-Derived Actinomycetes: Discovery of Streptosetin A.
Amagata, Taro; Xiao, Jing; Chen, Yi-Pei; Holsopple, Nicholas; Oliver, Allen G.; Gokey, Trevor; Guliaev, Anton B.; Minoura, Katsuhiko; Journal of natural products 75 (2012) 2193–2199; doi:10.1021/np300640g

data_1508566
_publ_section_title
;
 Creation of an HDAC-Based Yeast Screening Method for Evaluation of
 Marine-Derived Actinomycetes: Discovery of Streptosetin A.
;
_journal_issue                   12
_journal_name_full               'Journal of natural products'
_journal_page_first              2193
_journal_page_last               2199
_journal_paper_doi               10.1021/np300640g
_journal_volume                  75
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H25  N O5, C H Cl3, H2 O'
_chemical_formula_sum            'C20 H28 Cl3 N O6'
_chemical_formula_weight         484.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.1313(3)
_cell_length_b                   11.1313(3)
_cell_length_c                   33.9045(9)
_cell_measurement_reflns_used    5382
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.13
_cell_measurement_theta_min      3.91
_cell_volume                     3638.14(17)
_computing_cell_refinement       'Bruker SAINT v7.66A'
_computing_data_collection       'Bruker APEX-II v2010-7'
_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            19805
_diffrn_reflns_theta_full        67.96
_diffrn_reflns_theta_max         67.96
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    3.716
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.4396
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 1786 Friedel pairs measured'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1799P)^2^+5.7152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2665
_refine_ls_wR_factor_ref         0.2793
_reflns_number_gt                3843
_reflns_number_total             4334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np300640g_si_003.cif
_cod_data_source_block           sfsu01
_cod_original_sg_symbol_Hall     'P 32 2" '
_cod_original_sg_symbol_H-M      P3221
_cod_database_code               1508566