Vanadium-Based, Extended Catalytic Lifetime Catechol Dioxygenases: Evidence for a Common Catalyst
Cindy-Xing Yin; Richard G. Finke; Journal of the American Chemical Society 127 (2005) 9003–9013; doi:10.1021/ja051594e

data_4111780
_publ_section_title
;
 Vanadium-Based, Extended Catalytic Lifetime Catechol Dioxygenases:
 Evidence for a Common Catalyst
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9003
_journal_page_last               9013
_journal_paper_doi               10.1021/ja051594e
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C92 H148 Na2 O20 V2'
_chemical_formula_weight         1721.96
_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                106.088(2)
_cell_angle_beta                 109.458(2)
_cell_angle_gamma                104.263(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7291(11)
_cell_length_b                   15.5341(14)
_cell_length_c                   15.7892(14)
_cell_measurement_reflns_used    4622
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.30
_cell_volume                     2417.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22888
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            'blue black'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       rods
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.087
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         11457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0886P)^2^+2.7722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                7702
_reflns_number_total             11457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051594erom20050320_064528.cif
_cod_data_source_block           rf103m
_cod_database_code               4111780