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_7117654
_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_formula_sum            'C49 H76 N6 O9'
_chemical_formula_weight         893.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-21 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.639(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.286(3)
_cell_length_b                   20.892(7)
_cell_length_c                   27.661(9)
_cell_measurement_temperature    100(2)
_cell_volume                     5305(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_unetI/netI     0.1680
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            90886
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         0.745
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             1936
_platon_squeeze_details
;
The volume occupied by solvent molecule is 8.8% of the unit cell.
;
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 3670 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(9)
_refine_ls_extinction_coef       0.0059(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.443
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         26002
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.449
_refine_ls_R_factor_all          0.2137
_refine_ls_R_factor_gt           0.1417
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3136
_refine_ls_wR_factor_ref         0.3355
_reflns_Friedel_coverage         0.926
_reflns_friedel_fraction_full    0.991
_reflns_friedel_fraction_max     0.968
_reflns_number_gt                12853
_reflns_number_total             26002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04523a2.cif
_cod_data_source_block           MGK_LUgF_HEXA_P4
_cod_database_code               7117654
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              71752
_shelx_hkl_checksum              55412