The Herringbone Helix: A Noncanonical Folding in Aromatic-Aliphatic Peptides
Nicolas Delsuc; Frédéric Godde; Brice Kauffmann; Jean-Michel Léger; Ivan Huc; Journal of the American Chemical Society 129 (2007) 11348–11349; doi:10.1021/ja074285s

data_4109944
_publ_section_title
;
 The Herringbone Helix: A Noncanonical Folding in Aromatic-Aliphatic
 Peptides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11348
_journal_page_last               11349
_journal_paper_doi               10.1021/ja074285s
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C106 H124 N16 O19'
_chemical_formula_sum            'C113.5 H121 N16 O34'
_chemical_formula_weight         2253.26
_chemical_name_common            ND05
_chemical_name_systematic
;
 ?
;
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_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                116.022(4)
_cell_angle_beta                 99.677(4)
_cell_angle_gamma                99.965(4)
_cell_formula_units_Z            2
_cell_length_a                   16.1046(10)
_cell_length_b                   20.9270(13)
_cell_length_c                   22.4266(12)
_cell_measurement_temperature    293(2)
_cell_volume                     6430.3(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Rigaku RAXIS Rapid'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            89008
_diffrn_reflns_theta_full        71.95
_diffrn_reflns_theta_max         71.95
_diffrn_reflns_theta_min         6.52
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             2372
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00049(15)
_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   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1473
_refine_ls_number_reflns         22080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          3.350
_refine_ls_shift/su_mean         0.276
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3067
_refine_ls_wR_factor_ref         0.3243
_reflns_number_gt                11978
_reflns_number_total             22080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja074285ssi20070613_081914.cif
_cod_data_source_block           nd05
_cod_original_formula_sum        'C113.50 H121 N16 O34'
_cod_database_code               4109944