An Accurately-Constructed Structural Model for an Active Site of Fe-Containing Superoxide Dismutases (Fe-SODs)
Syuhei Yamaguchi; Akinori Kumagai; Yasuhiro Funahashi; Koichiro Jitsukawa; Hideki Masuda; Inorganic Chemistry 42 (2003) 7698–7700; doi:10.1021/ic034962t

data_4312637
_publ_contact_author_address
;
       Department of Applied Chemistry
       Faculty of Engineering Science
       Nagoya Institute of Technology
       Gokiso-cho, Showa-ku, Nagoya 466 - 8555
       Japan
;
_publ_contact_author_email       ' masuda@ach.nitech.ac.jp '
_publ_contact_author_fax         ' +81-52-735-5228 '
_publ_contact_author_name        ' Hideki Masuda '
_publ_contact_author_phone       ' +81-52-735-5228 '
_publ_section_title
;
 An Accurately-Constructed Structural Model for an Active Site of
 Fe-Containing Superoxide Dismutases (Fe-SODs)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7698
_journal_page_last               7700
_journal_paper_doi               10.1021/ic034962t
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C22 H24 Cl2 Cu N6 O8 '
_chemical_formula_sum            'C22 H24 Cl2 Cu N6 O8'
_chemical_formula_weight         634.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2003-07-05
_audit_creation_method           'by CrystalStructure v3.51'
_cell_angle_alpha                90
_cell_angle_beta                 92.080(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.533(3)
_cell_length_b                   10.839(3)
_cell_length_c                   34.456(8)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5424(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.51'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9127
_diffrn_measured_fraction_theta_max 0.9127
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            11947
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2600.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     745
_refine_ls_number_reflns         6675
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0200
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.9000\s^2^(Fo) + 0.0000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                6587
_reflns_number_total             11948
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic034962tsi20030812_083353.cif
_cod_data_source_block           CuTpaMeCN
_cod_original_cell_volume        5424.1(22)
_cod_original_formula_sum        'C44 H48 Cl4 Cu2 N12 O16 '
_cod_database_code               4312637