Receptor-Based Artificial Metalloenzymes on Living Human Cells.
Ghattas, Wadih; Dubosclard, Virginie; Wick, Arne; Bendelac, Audrey; Guillot, Régis; Ricoux, Rémy; Mahy, Jean-Pierre; Journal of the American Chemical Society 140 (2018) 8756–8762; doi:10.1021/jacs.8b04326

data_4132502
_publ_section_title
;
 Receptor-Based Artificial Metalloenzymes on Living Human Cells.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8756
_journal_page_last               8762
_journal_paper_doi               10.1021/jacs.8b04326
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C29 H29 Cl2 Cu N11 O2, 2(C H4 O)'
_chemical_formula_sum            'C31 H37 Cl2 Cu N11 O4'
_chemical_formula_weight         762.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                71.392(4)
_cell_angle_beta                 89.569(5)
_cell_angle_gamma                77.201(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4233(13)
_cell_length_b                   13.0818(17)
_cell_length_c                   16.344(3)
_cell_measurement_reflns_used    2716
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.49
_cell_volume                     1660.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.5700
_diffrn_reflns_av_unetI/netI     0.8515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53155
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.680
_diffrn_reflns_theta_min         2.457
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       needle
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         9378
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.3697
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.189
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3237
_reflns_number_total             9378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04326_si_002.cif
_cod_data_source_block           12Cu
_cod_original_cell_volume        1660.5(4)
_cod_database_code               4132502
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              43246
_shelx_hkl_checksum              1774