Sequence-Selective Recognition of Peptides within the Single Binding Pocket of a Self-Assembled Coordination Cage
Shohei Tashiro; Masahide Tominaga; Masaki Kawano; Bruno Therrien; Tomoji Ozeki; Makoto Fujita; Journal of the American Chemical Society 127 (2005) 4546–4547; doi:10.1021/ja044782y

data_4111575
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Sequence-Selective Recognition of Peptides within the Single Binding
 Pocket of a Self-Assembled Coordination Cage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4546
_journal_page_last               4547
_journal_paper_doi               10.1021/ja044782y
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C135 H174 N52.88 O53.75 Pd6'
_chemical_formula_weight         4035.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   70.377(14)
_cell_length_b                   17.181(3)
_cell_length_c                   42.159(8)
_cell_measurement_reflns_used    1450
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      2
_cell_volume                     50217(17)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      15(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         KEK
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68900
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.1104
_diffrn_reflns_limit_h_max       86
_diffrn_reflns_limit_h_min       -87
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            142086
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       block
_exptl_crystal_F_000             16481
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2114
_refine_ls_number_reflns         47250
_refine_ls_number_restraints     1625
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.2242
_refine_ls_R_factor_gt           0.1518
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4191
_refine_ls_wR_factor_ref         0.4521
_reflns_number_gt                21880
_reflns_number_total             47250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044782ysi20040830_051108.cif
_cod_data_source_block           tashiro1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4111575