Mechanistic Investigation of β-Galactosidase-Activated MR Contrast Agents
Lauren M. Urbanczyk-Pearson; Frank J. Femia; Jeffrey Smith; Giacomo Parigi; Joseph A. Duimstra; Amanda L. Eckermann; Claudio Luchinat; Thomas J. Meade; Inorganic Chemistry 47 (2008) 56–68; doi:10.1021/ic700888w

data_4303987
_publ_contact_author_address
;
Departments of Chemistry, Biochemistry and Molecular and Cell Biology, 
Neurobiology and Physiology and Radiology 
Northwestern University 
2145 Sheridan Road 
Evanston IL 60208 
;
_publ_contact_author_email       tmeade@northwestern.edu
_publ_contact_author_name        'Thomas J. Meade'
_publ_section_title
;
Mechanistic Investigation of \b-Galactosidase-Activated MR Contrast Agents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              56
_journal_page_last               68
_journal_paper_doi               10.1021/ic700888w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '(C17 H25 Br O10) 0.66(H2 O)'
_chemical_formula_sum            'C17 H26.32 Br O10.66'
_chemical_formula_weight         481.17
_chemical_name_common
;
S-(-)-1-bromopropan-2-beta-D-galactose tetraacetate  
;
_chemical_name_systematic
; 
 S-(-)-1-bromopropan-2-beta-D-galactose tetraacetate 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9183(7)
_cell_length_b                   10.5142(8)
_cell_length_c                   22.1978(18)
_cell_measurement_temperature    98(2)
_cell_volume                     2081.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43002
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             994
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                4512
_reflns_number_total             5013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700888w-file005.cif
_cod_data_source_block           fjf03
_cod_database_code               4303987