Structural and Functional Models of the Dioxygen-Activating Centers of Non-Heme Diiron Enzymes Ribonucleotide Reductase and Soluble Methane Monooxygenase
Dongwhan Lee; Stephen J. Lippard; Journal of the American Chemical Society 120 (1998) 12153–12154; doi:10.1021/ja9831094

data_4116898
_publ_section_title
;
 Structural and Functional Models of the Dioxygen-Activating Centers of
 Non-Heme Diiron Enzymes Ribonucleotide Reductase and Soluble Methane
 Monooxygenase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12153
_journal_page_last               12154
_journal_paper_doi               10.1021/ja9831094
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C97 H80 Cl6 Fe2 N2 O10'
_chemical_formula_weight         1758.03
_chemical_name_common            '[Fe2(m-OH)2(m-O2CAr)2(O2CAr)2(py)2]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.8950(10)
_cell_angle_beta                 102.2890(10)
_cell_angle_gamma                103.7510(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7957(2)
_cell_length_b                   15.4489(2)
_cell_length_c                   22.27310(10)
_cell_measurement_temperature    188(2)
_cell_volume                     4487.78(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      188(2)
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26809
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.735962
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'greenish ye'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.914
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         18901
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          1.542
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+3.0620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                13454
_reflns_number_total             18901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9831094_4.cif
_cod_data_source_block           structure
_cod_database_code               4116898