Metallo-β-lactamase-Catalyzed Hydrolysis of Cephalosporins: Some Mechanistic Insights into the Effect of Heterocyclic Thiones on Enzyme Activity
A. Tamilselvi; Govindasamy Mugesh; Inorganic Chemistry 50 (2011) 749–756; doi:10.1021/ic100253k

data_4324273
_publ_contact_author_address
; Department of Inorganic and Physical Chemistry
Indian Institute of Science
Bangalore 560012
;
_publ_contact_author_email       mugesh@ipc.iisc.ernet.in
_publ_contact_author_fax         +91-80-23601552
_publ_contact_author_name        'G. Mugesh'
_publ_contact_author_phone       +91-80-22933354
_publ_section_title
;
 Metallo-\b-lactamase-Catalyzed Hydrolysis of Cephalosporins: Some
 Mechanistic Insights into the Effect of Heterocyclic Thiones on Enzyme
 Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              749
_journal_page_last               756
_journal_paper_doi               10.1021/ic100253k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C46 H84 N24 O4 S4 Zn4'
_chemical_formula_sum            'C46 H84 N24 O4 S4 Zn4'
_chemical_formula_weight         1427.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6876(3)
_cell_length_b                   26.0363(7)
_cell_length_c                   11.0796(3)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7272
_cell_measurement_theta_min      9982
_cell_volume                     3369.52(15)
_computing_cell_refinement       'Bruker SMART APEX'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'WINGX V1.64.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       OMEGA-PHI
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            47614
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.8970
_exptl_absorpt_correction_T_min  0.8703
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+1.5214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                5062
_reflns_number_total             6917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100253k_si_002.cif
_cod_data_source_block           Complex19
_cod_database_code               4324273