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_4110918
_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), 2(C13 H16 N3 O4), 26(H2 O)'
_chemical_formula_sum            'C74 H191 N38 O47'
_chemical_formula_weight         2365.65
_chemical_name_common            'cucurbit[8]uril/FGG peptide complex'
_chemical_name_systematic
; 
 ? 
;
_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                   13.211(13)
_cell_length_b                   22.65(2)
_cell_length_c                   38.42(4)
_cell_measurement_temperature    293(2)
_cell_volume                     11496(19)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_source         'storage ring'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.95000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7673
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.113
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       prism
_exptl_crystal_F_000             5108
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.043
_refine_diff_density_rms         0.012
_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   2.306
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         7673
_refine_ls_number_restraints     1980
_refine_ls_restrained_S_all      2.075
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.1277
_refine_ls_shift/su_max          0.489
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3408
_refine_ls_wR_factor_ref         0.3472
_reflns_number_gt                7241
_reflns_number_total             7673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064323ssi20060619_035027.cif
_cod_data_source_block           Q8-FGG
_cod_original_cell_volume        11500(20)
_cod_database_code               4110918