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_4120054
_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            'C44 H60 N5 O8 Si'
_chemical_formula_weight         815.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.063(4)
_cell_angle_beta                 110.663(4)
_cell_angle_gamma                96.127(5)
_cell_formula_units_Z            2
_cell_length_a                   12.6657(8)
_cell_length_b                   13.5105(9)
_cell_length_c                   15.0507(9)
_cell_measurement_reflns_used    8057
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.87
_cell_measurement_theta_min      6.52
_cell_volume                     2310.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'WinGX publication routines (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2006)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'curved image-plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_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_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33089
_diffrn_reflns_theta_full        71.87
_diffrn_reflns_theta_max         71.87
_diffrn_reflns_theta_min         6.52
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8524
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       prism
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.110
_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   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1014P)^2^+0.7541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                6896
_reflns_number_total             8057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404656z_si_003.cif
_cod_data_source_block           LQQ(1)
_cod_database_code               4120054