Crystallographic characterization of the 9/11-helix: a left-handed helix for 1 : 1 α/β-peptides containing L-α-amino acid residues.
Seo, Nuri; Kim, Yujin; Lee, Jieun; Kim, Jieun; Kang, Philjae; Guzei, Ilia A.; Lee, Ha-Jin; Choi, Soo Hyuk; Organic & biomolecular chemistry 23 (2025) 6133–6137; doi:10.1039/d5ob00621j

data_7160570
_publ_section_title
;
 Crystallographic characterization of the 9/11-helix: a left-handed helix
 for 1&#x2009;:&#x2009;1 &#x3b1;/&#x3b2;-peptides containing
 L-&#x3b1;-amino acid residues.
;
_journal_issue                   25
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6133
_journal_page_last               6137
_journal_paper_doi               10.1039/d5ob00621j
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C58 H97 N9 O12 [+ solvent]'
_chemical_formula_sum            'C58 H97 N9 O12'
_chemical_formula_weight         1112.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26n1vs
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-17 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.547(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7446(12)
_cell_length_b                   18.069(2)
_cell_length_c                   37.895(4)
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      77.57
_cell_measurement_theta_min      2.33
_cell_volume                     7356.8(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1302
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            89374
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.803
_diffrn_reflns_theta_min         2.332
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.6168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_description       Block
_exptl_crystal_F_000             2416
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.481
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         15366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.481
_refine_ls_R_factor_all          0.2091
_refine_ls_R_factor_gt           0.1164
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3559
_refine_ls_wR_factor_ref         0.4080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9444
_reflns_number_total             15366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob00621j2.cif
_cod_data_source_block           JEA89_KJEB24_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160569--7160571.cif.
;
_cod_original_cell_volume        7356.7(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7160570
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              13459
_shelx_fab_checksum              27508