Folding of a Linear Array of α-Amino Acids within a Helical Aromatic Oligoamide Frame
Mayumi Kudo; Victor Maurizot; Brice Kauffmann; Aya Tanatani; Ivan Huc; Journal of the American Chemical Society 135 (2013) 9628–9631; doi:10.1021/ja404656z

data_4120055
_publ_section_title
;
 Folding of a Linear Array of \a-Amino Acids within a Helical Aromatic
 Oligoamide Frame
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9628
_journal_page_last               9631
_journal_paper_doi               10.1021/ja404656z
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C146 H180 N20 O24 Si'
_chemical_formula_weight         2627.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                97.740(2)
_cell_angle_beta                 92.316(2)
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_cell_formula_units_Z            2
_cell_length_a                   15.9947(6)
_cell_length_b                   18.9533(7)
_cell_length_c                   29.9230(12)
_cell_measurement_reflns_used    109142
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_cell_measurement_theta_min      1.498
_cell_volume                     8235.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'WinGX publication routines (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.890
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            101574
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        54.236
_diffrn_reflns_theta_max         54.236
_diffrn_reflns_theta_min         1.498
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4425
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_description       prism
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.000008
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1729
_refine_ls_number_reflns         17917
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1554P)^2^+10.9132P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14866
_reflns_number_total             17917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja404656z_si_004.cif
_cod_data_source_block           LQQ(4)
_cod_database_code               4120055
_shelxl_version_number           2012-9
_shelx_res_checksum              73966