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_1574568
_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 unk
_chemical_formula_moiety         'C19 H34 N4 O5'
_chemical_formula_sum            'C19 H34 N4 O5'
_chemical_formula_weight         398.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-25 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3004(3)
_cell_length_b                   12.6013(8)
_cell_length_c                   31.7505(17)
_cell_measurement_reflns_used    3892
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.6880
_cell_measurement_theta_min      3.7800
_cell_volume                     2520.8(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8310
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.523
_diffrn_reflns_theta_min         2.783
_exptl_absorpt_coefficient_mu    0.626
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 1189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1647P)^2^+0.2918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2267
_reflns_Friedel_coverage         0.560
_reflns_Friedel_fraction_full    0.797
_reflns_Friedel_fraction_max     0.742
_reflns_number_gt                3746
_reflns_number_total             4353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01483b3.cif
_cod_data_source_block           nma-dimer-dl
_cod_depositor_comments
'Adding full bibliography for 1574566--1574569.cif.'
_cod_database_code               1574568
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              10472
_shelx_fab_checksum              51286