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_4120053
_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_absolute_configuration ad
_chemical_formula_sum            'C33.5 H55 N3 O6.5 Si'
_chemical_formula_weight         631.89
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5861(6)
_cell_length_b                   19.4893(7)
_cell_length_c                   24.7864(11)
_cell_measurement_reflns_used    14346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.055
_cell_measurement_theta_min      6.71
_cell_volume                     7529.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_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      293(2)
_diffrn_detector                 'curved image-plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'quarter \C-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-Axis Rapid'
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2150
_diffrn_reflns_av_unetI/netI     0.1282
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            105588
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.075
_diffrn_reflns_theta_min         6.710
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 3223 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.055(19)
_refine_ls_extinction_coef       0.0000
_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   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         14346
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1032P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2018
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                9561
_reflns_number_total             14346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja404656z_si_002.cif
_cod_data_source_block           LQ(4)
_cod_original_formula_sum        'C33.50 H55 N3 O6.50 Si'
_cod_database_code               4120053
_shelxl_version_number           2012-9
_shelx_res_checksum              8125