Binding of Nitric Oxide to a Synthetic Model of Iron-Containing Nitrile Hydratase (Fe-NHase) and Its Photorelease: Relevance to Photoregulation of Fe-NHase by NO
Michael J. Rose; Nolan M. Betterley; Allen G. Oliver; Pradip K. Mascharak; Inorganic Chemistry 49 (2010) 1854–1864; doi:10.1021/ic902220a

data_4314879
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
University of California, Santa Cruz,
1156 High Street,
Santa Cruz, CA 95064
USA
;
_publ_contact_author_email       pradip@chemsitry.ucsc.edu
_publ_contact_author_fax         '+1 831 459 2935'
_publ_contact_author_name        'Pradip Mascharak'
_publ_contact_author_phone       '+1 831 459 4251'
_publ_section_title
;
 Binding of Nitric Oxide to a Synthetic Model of Iron-Containing Nitrile
 Hydratase (Fe-NHase) and Its Photorelease: Relevance to Photoregulation
 of Fe-NHase by NO
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1854
_journal_page_last               1864
_journal_paper_doi               10.1021/ic902220a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C37 H44 Cl2 Fe N4.50 O2.75 S2'
_chemical_formula_sum            'C37 H44 Cl2 Fe N4.5 O2.75 S2'
_chemical_formula_weight         786.64
_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                78.9800(10)
_cell_angle_beta                 79.4000(10)
_cell_angle_gamma                72.8100(10)
_cell_formula_units_Z            4
_cell_length_a                   13.4773(12)
_cell_length_b                   16.3851(15)
_cell_length_c                   18.9445(17)
_cell_measurement_reflns_used    4029
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.30
_cell_volume                     3886.5(6)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w/2\q-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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26899
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2004'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1646
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         11098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+1.8481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                7208
_reflns_number_total             11098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902220a_si_002_3.cif
_cod_data_source_block           xsc07030
_cod_original_formula_sum        'C37 H44 Cl2 Fe N4.50 O2.75 S2'
_cod_database_code               4314879