Engineering polypeptide folding through trans double bonds: transformation of miniature beta-meanders to hybrid helices
Mothukuri Ganesh Kumar; Sushil N. Benke; K. Muruga Poopathi Raja; Hosahudya N. Gopi; Chem.Commun. 51 (2015) 13397–; doi:10.1039/C5cc04523A

data_7117655
_publ_section_title
;
 Engineering polypeptide folding through trans double bonds:
 transformation of miniature beta-meanders to hybrid helices
;
_journal_name_full               Chem.Commun.
_journal_page_first              13397
_journal_paper_doi               10.1039/C5cc04523A
_journal_volume                  51
_journal_year                    2015
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C49 H72 N6 O9'
_chemical_formula_sum            'C49 H72 N6 O9'
_chemical_formula_weight         889.13
_chemical_name_common            hexapeptide
_chemical_name_systematic        Boc-LUdgFLUdgF-COOEt
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.549(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.352(11)
_cell_length_b                   10.430(3)
_cell_length_c                   17.876(5)
_cell_measurement_temperature    100(2)
_cell_volume                     6285(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30623
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.19
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              MoK\a
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.94
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
The volume occupied by solvent molecule is 27.7% of the unit cell.
;
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.2(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         14074
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                9674
_reflns_number_total             14074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04523a2.cif
_cod_data_source_block           MGK_Boc-LUdgFLUdgF-COOEt
_cod_original_cell_volume        6284(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7117655