Sequence-Specific Recognition and Cooperative Dimerization of N-Terminal Aromatic Peptides in Aqueous Solution by a Synthetic Host
Lisa M. Heitmann; Alexander B. Taylor; P. John Hart; Adam R. Urbach; Journal of the American Chemical Society 128 (2006) 12574–12581; doi:10.1021/ja064323s

data_4110917
_publ_contact_author_address
;Department of Chemistry 
Trinity University 
One Trinity Place 
San Antonio, TX 78212-7200 
;
_publ_contact_author_email       Adam.Urbach@trinity.edu
_publ_contact_author_fax         210-999-7569
_publ_contact_author_name        'Adam R. Urbach'
_publ_contact_author_phone       210-999-7660
_publ_section_title
;
 Sequence-Specific Recognition and Cooperative Dimerization of N-Terminal
 Aromatic Peptides in Aqueous Solution by a Synthetic Host
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12574
_journal_page_last               12581
_journal_paper_doi               10.1021/ja064323s
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
'(C48 H48 N32 O16), (C15 H17 N4 O4), 22(H2 O)'
_chemical_formula_sum            'C63 H172 N36 O44'
_chemical_formula_weight         2138.37
_chemical_name_common            'cucurbit[8]uril/WGG peptide complex'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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                   22.65(2)
_cell_length_b                   22.65(2)
_cell_length_c                   21.63(2)
_cell_measurement_temperature    293(2)
_cell_volume                     11097(17)
_computing_cell_refinement       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'COOT (Emsley & Cowtan, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_radiation_source         'storage ring'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88559
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7260
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.107
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       prism
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.610
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1272
_refine_ls_number_reflns         7260
_refine_ls_number_restraints     1648
_refine_ls_restrained_S_all      2.378
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.1288
_refine_ls_shift/su_max          0.142
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3464
_refine_ls_wR_factor_ref         0.3488
_reflns_number_gt                7073
_reflns_number_total             7260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064323ssi20060619_035012.cif
_cod_data_source_block           Q8-WGG
_cod_original_cell_volume        11096(20)
_cod_database_code               4110917