Effect of an Asymmetrically Arranged Equatorial Chelate Ring in an Active Site of Nitrile Hydratase
Yano, Takuma; Wasada-Tsutsui, Yuko; Kajita, Yuji; Shibayama, Tomonori; Funahasi, Yasuhiro; Ozawa, Tomohiro; Masuda, Hideki; Chemistry Letters 37 (2008) 66–; doi:10.1246/cl.2008.66

data_8000190
_publ_section_title
;
 Effect of an Asymmetrically Arranged Equatorial Chelate Ring in an Active
 Site of Nitrile Hydratase
;
_journal_issue                   1
_journal_name_full               'Chemistry Letters'
_journal_page_first              66
_journal_paper_doi               10.1246/cl.2008.66
_journal_volume                  37
_journal_year                    2008
_chemical_formula_moiety         'C15 H30 Co N3 O2 S2 '
_chemical_formula_sum            'C15 H30 Co N3 O2 S2'
_chemical_formula_weight         407.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.3340(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.9002(5)
_cell_length_b                   11.9994(5)
_cell_length_c                   16.2633(9)
_cell_measurement_reflns_used    5459
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2117.96(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16393
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3263
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                3263
_reflns_number_total             4842
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            37-66sup1.cif
_cod_data_source_block           '__060306'
_cod_original_formula_sum        'C15 H30 Co N3 O2 S2 '
_cod_database_code               8000190