The first N-terminal unprotected (Gly-Aib)~<i>n~</i> peptide: H-Gly-Aib-Gly-Aib-O<i>t</i>Bu
Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615022597

data_2020305
_publ_contact_author             'Renate Gessmann'
_publ_section_title
;
 The first N-terminal unprotected (Gly-Aib)~<i>n~</i> peptide:
 H-Gly-Aib-Gly-Aib-O<i>t</i>Bu
;
_journal_coeditor_code           LG3179
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615022597
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H30 N4 O5'
_chemical_formula_moiety         'C16 H30 N4 O5'
_chemical_formula_sum            'C16 H30 N4 O5'
_chemical_formula_weight         358.44
_chemical_name_systematic
;
Glycyl-\a-aminoisobutyryl-glycyl-\a-aminoisobutyric acid <i>tert</i>-butyl
ester
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.3500(19)
_cell_length_b                   15.950(3)
_cell_length_c                   26.070(5)
_cell_measurement_reflns_used    4686
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      1.4
_cell_volume                     3887.9(13)
_computing_cell_refinement
;
XDS (Kabsch, 2010)
;
_computing_data_reduction
;
AIMLESS (Evans & Murshudov, 2013)
;
_computing_molecular_graphics
;
XTALVIEW (McRee, 1999) and SwissPDBViewer (Guex & Peitsch, 1997)
;
_computing_publication_material
;
CHEMDRAW (Mills, 2006),  ORTEPIII (Burnett & Johnson, 1996),
ORTEP-3 for Windows (Farrugia, 2012) and
POVRAY (Persistence of Vision, 2004)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       f-scans
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.65253
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            51547
_diffrn_reflns_theta_full        23.049
_diffrn_reflns_theta_max         27.719
_diffrn_reflns_theta_min         1.434
_exptl_absorpt_coefficient_mu    0.047
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0955P)^2^+1.0581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                4379
_reflns_number_total             4686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3179sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3887.9(14)
_cod_database_code               2020305
_cod_database_fobs_code          2020305
_shelx_hkl_checksum              92781
_shelx_res_checksum              81700
_shelxl_version_number           2.014