Synthetic Models of the Deoxy and Oxy Forms of the Non-Heme Dioxygen-Binding Protein Hemerythrin
Tadashi J. Mizoguchi; Stephen J. Lippard; Journal of the American Chemical Society 120 (1998) 11022–11023; doi:10.1021/ja982417z

data_4116861
_publ_section_title
;
 Synthetic Models of the Deoxy and Oxy Forms of the Non-Heme
 Dioxygen-Binding Protein Hemerythrin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11022
_journal_page_last               11023
_journal_paper_doi               10.1021/ja982417z
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C81 H89.5 B Fe2 N5 O6.75'
_chemical_formula_weight         1363.59
_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                98.5370(10)
_cell_angle_beta                 103.8950(10)
_cell_angle_gamma                100.1220(10)
_cell_formula_units_Z            4
_cell_length_a                   13.2548(3)
_cell_length_b                   22.7936(4)
_cell_length_c                   25.9767(6)
_cell_measurement_temperature    188(2)
_cell_volume                     7349.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.830
_diffrn_measured_fraction_theta_max 0.830
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43230
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.451
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             2886
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1808
_refine_ls_number_reflns         30310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+2.3998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                22372
_reflns_number_total             30310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja982417z.cif
_cod_data_source_block           JA982417Z
_cod_original_formula_sum        'C81 H89.50 B Fe2 N5 O6.75'
_cod_database_code               4116861