Removing the C-terminal protecting group enlarges the crystal size: Z–(Gly–Aib)~2~–OH·H~2~O
Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620014254

data_2022273
_publ_section_title
;
 Removing the C-terminal protecting group enlarges the crystal size:
 Z--(Gly--Aib)~2~--OH&#x00B7;H~2~O
;
_journal_coeditor_code           KU3268
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620014254
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C20 H28 N4 O7, H2 O1'
_chemical_formula_sum            'C20 H30 N4 O8'
_chemical_formula_weight         454.48
_chemical_name_common            Z--Gly--Aib--Gly--Aib--OH
_chemical_name_systematic
'<i>N</i>-(Benzoyloxycarbonyl)glycyl-\a-aminoisobutyrylglycyl-\a-aminoisobutyric acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
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_audit_creation_method           SHELXL-2014
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_cell_angle_beta                 123.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.071(2)
_cell_length_b                   18.892(4)
_cell_length_c                   13.115(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.141
_cell_measurement_theta_min      4.663
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_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
PROTEUM2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Coot (Emsley <i>et al.</i>,  2010) and SwissPDBViewer (Guex & Peitsch,
1997)
;
_computing_publication_material
;
CHEMDRAW (Mills, 2006),
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 (Farrugia, 2012),
POVRAY (Povray, 2004) and PYMOL (DeLano, 2002)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS D8 Venture'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54181
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            38548
_diffrn_reflns_theta_full        67.681
_diffrn_reflns_theta_max         79.141
_diffrn_reflns_theta_min         4.663
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.862
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
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_refine_ls_number_reflns         4668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.7223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3268sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2292.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022273
_cod_database_fobs_code          2022273
_shelx_hkl_checksum              4745
_shelx_res_checksum              5626
_shelxl_version_number           2.014