Inhibition of lysosomal cysteine proteases by a series of Au(I) complexes: a detailed mechanistic investigation.
Gunatilleke, Shamila S.; Barrios, Amy M.; Journal of medicinal chemistry 49 (2006) 3933–3937; doi:10.1021/jm060158f

data_1505682
_publ_section_title
;
 Inhibition of lysosomal cysteine proteases by a series of Au(I)
 complexes: a detailed mechanistic investigation.
;
_journal_issue                   13
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              3933
_journal_page_last               3937
_journal_paper_doi               10.1021/jm060158f
_journal_volume                  49
_journal_year                    2006
_chemical_formula_sum            'C27 H25 Au N O5 P S'
_chemical_formula_weight         703.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                106.208(3)
_cell_angle_beta                 112.512(3)
_cell_angle_gamma                104.970(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2180(19)
_cell_length_b                   12.489(2)
_cell_length_c                   12.620(2)
_cell_measurement_reflns_used    4015
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.20
_cell_volume                     1302.0(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      128(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7934
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.93
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.830
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_recrystallization_method
'Recrystallized from ethanol and dichloromethane'
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                4672
_reflns_number_total             5579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm060158fsi20060213_011931.cif
_cod_data_source_block           shaum
_cod_original_cell_volume        1301.9(4)
_cod_database_code               1505682