Computational Discovery of Picomolar Qo Site Inhibitors of Cytochrome bc1 Complex
Ge-Fei Hao; Fu Wang; Hui Li; Xiao-Lei Zhu; Wen-Chao Yang; Li-Shar Huang; Jia-Wei Wu; Edward A. Berry; Guang-Fu Yang; Journal of the American Chemical Society 134 (2012) 11168–11176; doi:10.1021/ja3001908

data_4118212
_publ_section_title
;
 Computational Discovery of Picomolar Qo Site Inhibitors of Cytochrome bc1
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11168
_journal_page_last               11176
_journal_paper_doi               10.1021/ja3001908
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C22 H16 F6 N2 O4'
_chemical_formula_weight         486.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.412(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.035(3)
_cell_length_b                   9.9696(10)
_cell_length_c                   8.1960(8)
_cell_measurement_reflns_used    1299
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      2.36
_cell_volume                     2117.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12733
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9779
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.7425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                2387
_reflns_number_total             3922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3001908_si_002.cif
_cod_data_source_block           t
_cod_database_code               4118212