Zinc-Bound Thiolate-Disulfide Exchange: A Strategy for Inhibiting Metallo-β-lactamases
Heidi Boerzel; Margery Koeckert; Weiming Bu; Bernhard Spingler; Stephen J. Lippard; Inorganic Chemistry 42 (2003) 1604–1615; doi:10.1021/ic025624f

data_4313257
_publ_section_title
;
 Zinc-Bound Thiolate-Disulfide Exchange: A Strategy for Inhibiting
 Metallo-\b-lactamases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1604
_journal_page_last               1615
_journal_paper_doi               10.1021/ic025624f
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C37 H37 B N6 O2 S Zn'
_chemical_formula_weight         705.97
_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                114.226(3)
_cell_angle_beta                 99.203(3)
_cell_angle_gamma                90.094(3)
_cell_formula_units_Z            2
_cell_length_a                   11.966(2)
_cell_length_b                   12.276(2)
_cell_length_c                   13.119(2)
_cell_measurement_temperature    188(2)
_cell_volume                     1729.9(5)
_computing_cell_refinement       'SMART Version 5.054'
_computing_data_collection       'SMART Version 5.054'
_computing_data_reduction        'SAINT plus V 6.02'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       '/w scan'
_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    0.0512
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10777
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8817
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                5910
_reflns_number_total             7518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025624f_3.cif
_cod_data_source_block           3
_cod_database_code               4313257