Genomics-driven Discovery of Phytotoxic Cytochalasans involved in the Virulence of the Wheat Pathogen Parastagonospora nodorum.
Li, Hang; Wei, Haochen; Hu, Jinyu; Lacey, Ernest; Sobolev, Alexandre N.; Stubbs, Keith A.; Solomon, Peter S.; Chooi, Yit-Heng; ACS chemical biology  (2019) –; doi:10.1021/acschembio.9b00791

data_4517245
_publ_section_title
;
 Genomics-driven Discovery of Phytotoxic Cytochalasans involved in the
 Virulence of the Wheat Pathogen Parastagonospora nodorum.
;
_journal_name_full               'ACS chemical biology'
_journal_paper_doi               10.1021/acschembio.9b00791
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H41 N O5'
_chemical_formula_sum            'C28 H41 N O5'
_chemical_formula_weight         471.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 102.649(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8287(1)
_cell_length_b                   11.0571(1)
_cell_length_c                   13.3265(1)
_cell_measurement_reflns_used    20772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.175
_cell_measurement_theta_min      3.381
_cell_volume                     1269.36(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0289024
_diffrn_orient_matrix_UB_12      0.0861680
_diffrn_orient_matrix_UB_13      0.0930279
_diffrn_orient_matrix_UB_21      0.1756103
_diffrn_orient_matrix_UB_22      -0.0038992
_diffrn_orient_matrix_UB_23      0.0041583
_diffrn_orient_matrix_UB_31      -0.0165746
_diffrn_orient_matrix_UB_32      0.1094992
_diffrn_orient_matrix_UB_33      -0.0732510
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23588
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.263
_diffrn_reflns_theta_max         67.263
_diffrn_reflns_theta_min         3.399
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 2072 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4513
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0590P)^2^+0.5900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                4458
_reflns_number_total             4513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cb9b00791_si_002.cif
_cod_data_source_block           hl470
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4517245
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.889
_shelx_res_checksum              78366
_shelx_hkl_checksum              9678