Double-stranded helical twisted β-sheet channels in crystals of gramicidin S grown in the presence of trifluoroacetic and hydrochloric acids
Llamas-Saiz, Antonio L.; Grotenbreg, Gijsbert M.; Overhand, Mark; van Raaij, Mark J.; Acta Crystallographica Section D Biological Crystallography 63 (2007) 401–407; doi:10.1107/S0907444906056435

data_2019361
_publ_section_title
;
 Double-stranded helical twisted \b-sheet channels in crystals of
 gramicidin S grown in the presence of trifluoroacetic and hydrochloric
 acids
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section D Biological Crystallography'
_journal_page_first              401
_journal_page_last               407
_journal_paper_doi               10.1107/S0907444906056435
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     C188H282F12N36O58
_chemical_formula_moiety         '3(C60 H94 N12 O10), 4(C2 F3 O2), 20(O)'
_chemical_formula_sum            'C188 H282 F12 N36 O58'
_chemical_formula_weight         4202.51
_chemical_name_common            'Gramicidine S'
_chemical_name_systematic        ?
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   41.4764(4)
_cell_length_b                   41.4764(4)
_cell_length_c                   36.2358(5)
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      21.967
_cell_measurement_theta_min      0.407
_cell_volume                     53984.7(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PyMOL 0.99 (DeLano,W.L. 2002)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SnB2.2 (Weeks, C.M. & Miller, R., 1999)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Nonius FR591 KappaCCD2000'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'multilayer confocal'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            104642
_diffrn_reflns_theta_full        54.32
_diffrn_reflns_theta_max         54.32
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: G.M. Sheldrick, Bruker AXS (1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             20106
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.433
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 6937 Friedel pairs'
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         7710
_refine_ls_number_restraints     1575
_refine_ls_restrained_S_all      1.761
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.1461
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3849
_refine_ls_wR_factor_ref         0.3950
_reflns_number_gt                6577
_reflns_number_total             7710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tm5025sup1.cif
_cod_data_source_block           gramsn4n
_cod_original_sg_symbol_Hall     'R 3 2" '
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               2019361