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_1567989
_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         'C7 H13 N3 O4'
_chemical_formula_sum            'C7 H13 N3 O4'
_chemical_formula_weight         203.20
_chemical_name_common            GAG
_chemical_name_mineral           ??
_chemical_name_systematic        Gly-Ala-Gly
_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           'TOPAS-Academic 6 + 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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4827(2)
_cell_length_b                   16.0047(3)
_cell_length_c                   4.74526(7)
_cell_measurement_pressure       100
_cell_measurement_temperature    298(2)
_cell_volume                     948.02(3)
_computing_cell_refinement       'TOPAS-Academic v.6'
_computing_data_collection       WinXPOW
_computing_data_reduction        'TOPAS-Academic v.6'
_computing_molecular_graphics    'Mercury 4.3.1'
_computing_publication_material  'Mercury 4.3.1'
_computing_structure_refinement  'TOPAS-Academic 6'
_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    1.00175
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.42366
_exptl_crystal_description       powder
_exptl_crystal_F_000             432
_exptl_crystal_recrystallization_method acetone
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_number_of_points        5460
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        87.885
_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        0.01639
_pd_proc_ls_prof_wR_expected     0.01599
_pd_proc_ls_prof_wR_factor       0.02303
_pd_proc_number_of_points        5460
_pd_spec_mounting                'acetate foil'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.395
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_restraints     43
_refine_ls_R_I_factor            0.00813
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        9.84293
_reflns_d_resolution_low         1.10528
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              0
_reflns_number_total             470
_cod_data_source_file            d2sm01082h2.cif
_cod_data_source_block           GAG
_cod_depositor_comments
'Adding full bibliography for 1567989--1567992.cif.'
_cod_database_code               1567989