Crystal Structure of Gramicidin S Hydrochloride at 1.1 Å Resolution
ASANO, Akiko; DOI, Mitsunobu; X-ray Structure Analysis Online 35 (2019) 1–; doi:10.2116/xraystruct.35.1

data_1551532
_publ_section_title
;
 Crystal Structure of Gramicidin S Hydrochloride at 1.1 \%A Resolution
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              1
_journal_paper_doi               10.2116/xraystruct.35.1
_journal_volume                  35
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C60 H94 N12 O10, 2(Cl), O'
_chemical_formula_sum            'C60 H94 Cl2 N12 O11'
_chemical_formula_weight         1230.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.9877(14)
_cell_length_b                   23.3809(14)
_cell_length_c                   18.8662(5)
_cell_measurement_reflns_used    8580
_cell_measurement_temperature    93
_cell_measurement_theta_max      51.29
_cell_measurement_theta_min      2.65
_cell_volume                     15433.4(12)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28227
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        44.494
_diffrn_reflns_theta_max         44.494
_diffrn_reflns_theta_min         2.273
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Flack x determined using 3034 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.756
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1490
_refine_ls_number_reflns         11453
_refine_ls_number_restraints     1063
_refine_ls_restrained_S_all      2.806
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_gt           0.1650
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4007
_refine_ls_wR_factor_ref         0.4081
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.874
_reflns_Friedel_fraction_max     0.874
_reflns_number_gt                9329
_reflns_number_total             11453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            35_1_1.txt
_cod_data_source_block           180731gs
_cod_database_code               1551532
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              99780
_shelx_hkl_checksum              71869