[Leu^2^]Gramicidin S preserves the structural properties of its parent peptide and forms helically aligned β-sheets
Asano, Akiko; Matsuoka, Shiori; Minami, Chisato; Kato, Takuma; Doi, Mitsinobu; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619011872

data_2021764
_publ_section_title
;
 [Leu^2^]Gramicidin S preserves the structural properties of its parent
 peptide and forms helically aligned \b-sheets
;
_journal_coeditor_code           JX3048
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619011872
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_compound_source        synthesis
_chemical_formula_iupac          'C62 H94 N10 O10, 1.296C3 H8 O, 1.403H2 O'
_chemical_formula_moiety
'C62 H94 N10 O10, 1.296(C3 H8 O), 1.403(H2 O)'
_chemical_formula_sum            'C65.89 H107.18 N10 O12.7'
_chemical_formula_weight         1242.67
_chemical_name_systematic
;
[Leu^2^]Gramicidin S
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                93.2840(10)
_cell_angle_beta                 101.4410(10)
_cell_angle_gamma                113.3300(10)
_cell_formula_units_Z            3
_cell_length_a                   14.43540(10)
_cell_length_b                   14.46170(10)
_cell_length_c                   28.6558(2)
_cell_measurement_reflns_used    50966
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      74.1220
_cell_measurement_theta_min      3.1810
_cell_volume                     5322.26(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB P200K'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61807
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.183
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       plate
_exptl_crystal_F_000             2022
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.464
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 6639 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013).
This peptide was synthesized from the known-chiral amino acids;
therefore, the whole sphere data were not measured (36% of Friedels).
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2530
_refine_ls_number_reflns         26402
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          2.392
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+2.1537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                25914
_reflns_number_total             26402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3048sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        5322.25(8)
_cod_original_formula_sum        'C65.89 H107.18 N10 O12.70'
_cod_database_code               2021764
_shelx_hkl_checksum              80908
_shelx_res_checksum              33191
_cod_database_fobs_code 2021764