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_7117653
_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         'C37 H68 N6 O9'
_chemical_formula_sum            'C39 H74 N6 O10'
_chemical_formula_weight         769.99
_chemical_name_common            Boc-L-U-gA-L-U-gA-OEt
_chemical_name_systematic
'(6S,12R,17R,23S)-ethyl 6,17-diisobutyl-2,2,9,9,12,20,20,23-octamethyl-4,7,10,15,18,21-hexaoxo-3-oxa-5,8,11,16,19,22-hexaazahexacosan-26-oate'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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
_audit_update_record
;
2015-04-21 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.1620(10)
_cell_angle_beta                 102.4740(10)
_cell_angle_gamma                101.5950(10)
_cell_formula_units_Z            1
_cell_length_a                   9.7972(4)
_cell_length_b                   10.4809(5)
_cell_length_c                   12.3285(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1132.47(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20851
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.81
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             419
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7363
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                7174
_reflns_number_total             7363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04523a2.cif
_cod_data_source_block           MGK_Boc-LUgALUgA-OEt-P6
_cod_database_code               7117653