A new peptide motif in the formation of supramolecular double helices
Poulami Jana; Sibaprasad Maity; Suman Kumar Maity; Debasish Haldar; Chem.Commun. 47 (2011) 2092–; doi:10.1039/c0cc04244g

data_7105965
_publ_section_title
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 A new peptide motif in the formation of supramolecular double helices
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_journal_name_full               Chem.Commun.
_journal_page_first              2092
_journal_paper_doi               10.1039/c0cc04244g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C29 H40 N3 O8'
_chemical_formula_weight         558.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 115.991(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.2619(12)
_cell_length_b                   8.1375(4)
_cell_length_c                   13.4148(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2675.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26153
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.7(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          11.250
_refine_ls_shift/su_mean         0.109
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1698P)^2^+2.0119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                4397
_reflns_number_total             5787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04244G.TXT
_cod_data_source_block           YUA
_cod_database_code               7105965