Influence of central sidechain on self-assembly of glycine-x-glycine peptides.
Thursch, Lavenia J.; Lima, Thamires A.; O'Neill, Nichole; Ferreira, Fabio F.; Schweitzer-Stenner, Reinhard; Alvarez, Nicolas J.; Soft matter 19 (2023) 394–409; doi:10.1039/d2sm01082h

data_1567991
_publ_section_title
;
 Influence of central sidechain on self-assembly of glycine-x-glycine
 peptides.
;
_journal_issue                   3
_journal_name_full               'Soft matter'
_journal_page_first              394
_journal_page_last               409
_journal_paper_doi               10.1039/d2sm01082h
_journal_volume                  19
_journal_year                    2023
_chemical_compound_source        'Drexel University'
_chemical_formula_moiety         'C10 H15 N5 O4, H2 O'
_chemical_formula_sum            'C10 H17 N5 O5'
_chemical_formula_weight         287.29
_chemical_name_common            GHG
_chemical_name_mineral           Gly-His-Gly
_chemical_name_systematic        Gly-Ala-Gly
_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           'TOPAS-Academic 7 + PLATON'
_audit_update_record
;
2021-12-17 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.951(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7071(7)
_cell_length_b                   4.7121(2)
_cell_length_c                   12.4111(8)
_cell_measurement_pressure       100
_cell_measurement_temperature    298(2)
_cell_volume                     661.48(7)
_computing_cell_refinement       'TOPAS-Academic v.7'
_computing_data_collection       WinXPOW
_computing_data_reduction        'TOPAS-Academic v.7'
_computing_molecular_graphics    'Mercury 2021.1.0'
_computing_publication_material  'Mercury 2021.1.0'
_computing_structure_refinement  'TOPAS-Academic 7'
_computing_structure_solution    'ab initio algorithm (DASH)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe STADI-P diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_exptl_absorpt_coefficient_mu    0.99660
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.4423
_exptl_crystal_description       powder
_exptl_crystal_F_000             304
_exptl_crystal_recrystallization_method acetone
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_number_of_points        5670
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        91.035
_pd_proc_2theta_range_min        6.000
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.02748
_pd_proc_ls_prof_wR_expected     0.01546
_pd_proc_ls_prof_wR_factor       0.03673
_pd_proc_number_of_points        5670
_pd_spec_mounting                'acetate foil'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.376
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     137
_refine_ls_number_restraints     47
_refine_ls_R_I_factor            0.02067
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        11.98646
_reflns_d_resolution_low         1.07774
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_total             653
_cod_data_source_file            d2sm01082h2.cif
_cod_data_source_block           GHG
_cod_depositor_comments
'Adding full bibliography for 1567989--1567992.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C10 H17 N5 O5      '
_cod_database_code               1567991