Bottom-up design of peptide shapes in water using oligomers of N-methyl-l/d-alanine
Morimoto, Jumpei; Yokomine, Marin; Shiratori, Yota; Ueda, Takumi; Nakamuro, Takayuki; Takaba, Kiyofumi; Maki-Yonekura, Saori; Umezawa, Koji; Miyanishi, Koichiro; Fukuda, Yasuhiro; Watanabe, Takumu; Suga, Mayuko; Inayoshi, Ayumi; Yoshida, Takuya; Mizukami, Wataru; Takeuchi, Koh; Yonekura, Koji; Nakamura, Eiichi; Sando, Shinsuke; Chemical Science 16 (2025) 10512–10522; doi:10.1039/D5SC01483B

data_1574566
_publ_section_title
;
 Bottom-up design of peptide shapes in water using oligomers of
 N-methyl-l/d-alanine
;
_journal_issue                   23
_journal_name_full               'Chemical Science'
_journal_page_first              10512
_journal_page_last               10522
_journal_paper_doi               10.1039/D5SC01483B
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_sum            'C35 H57 N9 O10'
_chemical_formula_weight         763.89
_chemical_name_systematic        'LLDDLL peptoid hexamer'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-26 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.67(3)
_cell_length_b                   6.012(9)
_cell_length_c                   40.37(7)
_cell_measurement_reflns_used    16175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.338
_cell_measurement_theta_min      1.761
_cell_volume                     4044(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Custom
_diffrn_measurement_method       Serial
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8267
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_number            6450
_diffrn_reflns_point_group_measured_fraction_full 0.554
_diffrn_reflns_point_group_measured_fraction_max 0.554
_diffrn_reflns_theta_full        27.338
_diffrn_reflns_theta_max         27.338
_diffrn_reflns_theta_min         1.761
_diffrn_source                   'BL2, SACLA, SPring-8'
_exptl_absorpt_coefficient_mu    0.133
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       microcrystals
_exptl_crystal_F_000             1640
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_coef       0.94(6)
_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   1.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     1316
_refine_ls_restrained_S_all      1.753
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3155
_refine_ls_wR_factor_ref         0.3311
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                4933
_reflns_number_total             6450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01483b3.cif
_cod_data_source_block           LLDDLL_SX
_cod_depositor_comments
'Adding full bibliography for 1574566--1574569.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1574566
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              44268