Terphenyl-Based Bak BH3 α-Helical Proteomimetics as Low-Molecular-Weight Antagonists of Bcl-xL
Hang Yin; Gui-in Lee; Kristine A. Sedey; Olaf Kutzki; Hyung Soon Park; Brendan P. Orner; Justin T. Ernst; Hong-Gang Wang; Said M. Sebti; Andrew D. Hamilton; Journal of the American Chemical Society 127 (2005) 10191–10196; doi:10.1021/ja050122x

data_4111797
_publ_contact_author
;
     Prof. Andrew D. Hamilton
     Department of Chemistry
     Yale University
     225 Prospect St
     PO Box 208107
     New Haven, CT 06520-8107
     USA
;
_publ_contact_author_email       andrew.hamilton@yale.edu
_publ_contact_author_fax         '+203 432 3221'
_publ_contact_author_phone       '+203 432 5570'
_publ_section_title
;
 Terphenyl-Based Bak BH3 \a-Helical Proteomimetics as Low-Molecular-Weight
 Antagonists of Bcl-xL
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10191
_journal_page_last               10196
_journal_paper_doi               10.1021/ja050122x
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C21 H19 N O3 '
_chemical_formula_sum            'C21 H19 N O3'
_chemical_formula_weight         333.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Oct 22 12:38:17 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 92.327(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3411(3)
_cell_length_b                   11.494(1)
_cell_length_c                   17.698(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1695.35(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3622
_diffrn_reflns_theta_max         26.57
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       unknown
_exptl_crystal_F_000             704.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.828
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2333
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0621
_reflns_number_observed          2333
_reflns_number_total             3622
_reflns_observed_criterion       3.00
_cod_data_source_file            ja050122xsi20050117_041724.cif
_cod_data_source_block           ADH
_cod_original_cell_volume        1695.4(2)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C21 H19 N O3 '
_cod_database_code               4111797