Structure of Antimycin A1, a Specific Electron Transfer Inhibitor of Ubiquinol-Cytochrome c Oxidoreductase
Hoeon Kim; Lothar Esser; M. Bilayet Hossain; Di Xia; Chang-An Yu; Josep Rizo; Dick van der Helm; Johann Deisenhofer; Journal of the American Chemical Society 121 (1999) 4902–4903; doi:10.1021/ja990190h

data_4116393
_publ_section_title
;
 Structure of Antimycin A1, a Specific Electron Transfer Inhibitor of
 Ubiquinol-Cytochrome c Oxidoreductase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4902
_journal_page_last               4903
_journal_paper_doi               10.1021/ja990190h
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C28 H40 N2 O9'
_chemical_formula_weight         548.62
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.34(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.385(3)
_cell_length_b                   8.027(2)
_cell_length_c                   12.471(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1530.7(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2407
_diffrn_reflns_theta_max         60.21
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.735
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             588
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.24(73)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.181
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.180
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_obs          0.0821
_refine_ls_shift/esd_max         -0.105
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2325
_refine_ls_wR_factor_obs         0.1983
_reflns_number_observed          1521
_reflns_number_total             2407
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja990190h.cif
_cod_data_source_block           Antimycin_A1/Manuscipt_No_JA990190H-11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116393