Crystal structure analysis of helix–turn–helix type motifs in α,γ-hybrid peptides
Nalawade, Sachin A.; Kumar, Mothukuri Ganesh; Puneeth Kumar, DRGKoppalu R.; Singh, Manjeet; Dey, Sanjit; Gopi, Hosahudya N.; CrystEngComm 26 (2024) 913–917; doi:10.1039/D3CE01236K

data_7248265
_publ_section_title
;
 Crystal structure analysis of helix--turn--helix type motifs in
 \a,\g-hybrid peptides
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              913
_journal_page_last               917
_journal_paper_doi               10.1039/D3CE01236K
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration (7R,12S,E,15S,23R)
_chemical_formula_moiety         'C46 H68 N8 O8'
_chemical_formula_sum            'C46 H68 N8 O8'
_chemical_formula_weight         861.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-10 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.21(5)
_cell_length_b                   10.160(13)
_cell_length_c                   16.17(2)
_cell_measurement_reflns_used    4549
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.996
_cell_measurement_theta_min      1.325
_cell_volume                     5051(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2784
_diffrn_reflns_av_unetI/netI     0.4202
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17071
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        19.996
_diffrn_reflns_theta_max         19.996
_diffrn_reflns_theta_min         1.325
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       rod
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -8(7)
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     902
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_gt           0.1038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2341
_refine_ls_wR_factor_ref         0.3234
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                1913
_reflns_number_total             4549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01236k2.cif
_cod_data_source_block           P1
_cod_original_cell_volume        5051(11)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7248265
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.996
_exptl_absorpt_special_details   multi-scan'
_shelx_res_checksum              56573
_shelx_fab_checksum              79632