Modification at the 2'-Position of the 4,5-Series of 2-Deoxystreptamine Aminoglycoside Antibiotics To Resist Aminoglycoside Modifying Enzymes and Increase Ribosomal Target Selectivity.
Sati, Girish C.; Sarpe, Vikram A.; Furukawa, Takayuki; Mondal, Sujit; Mantovani, Matilde; Hobbie, Sven N.; Vasella, Andrea; Böttger, Erik C; Crich, David; ACS infectious diseases 5 (2019) 1718–1730; doi:10.1021/acsinfecdis.9b00128

data_4515177
_publ_section_title
;
 Modification at the 2'-Position of the 4,5-Series of 2-Deoxystreptamine
 Aminoglycoside Antibiotics To Resist Aminoglycoside Modifying Enzymes and
 Increase Ribosomal Target Selectivity.
;
_journal_issue                   10
_journal_name_full               'ACS infectious diseases'
_journal_page_first              1718
_journal_page_last               1730
_journal_paper_doi               10.1021/acsinfecdis.9b00128
_journal_volume                  5
_journal_year                    2019
_chemical_formula_sum            'C53 H62 N2 O9 Si'
_chemical_formula_weight         899.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.165(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.868(2)
_cell_length_b                   10.1272(15)
_cell_length_c                   31.874(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4799.3(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            27382
_diffrn_reflns_point_group_measured_fraction_full 0.846
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.697
_diffrn_reflns_theta_min         1.370
_exptl_absorpt_coefficient_mu    0.108
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.714
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 3905 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.04(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         14691
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0494P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.760
_reflns_Friedel_fraction_max     0.809
_reflns_number_gt                11098
_reflns_number_total             14691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            id9b00128_si_002.cif
_cod_data_source_block           crich1_p85a_p21_s
_cod_depositor_comments
;

2020-08-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        4799.3(12)
_cod_original_formula_sum        'C106 H124 N4 O18 Si2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1798.26
_cod_database_code               4515177
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2013-2
_shelx_res_checksum              50676
_shelx_hkl_checksum              82512