Restriction of the conformational dynamics of the cyclic acyldepsipeptide antibiotics improves their antibacterial activity.
Carney, Daniel W.; Schmitz, Karl R.; Truong, Jonathan V.; Sauer, Robert T.; Sello, Jason K.; Journal of the American Chemical Society 136 (2014) 1922–1929; doi:10.1021/ja410385c

data_4120588
_publ_section_title
;
 Restriction of the conformational dynamics of the cyclic acyldepsipeptide
 antibiotics improves their antibacterial activity.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1922
_journal_page_last               1929
_journal_paper_doi               10.1021/ja410385c
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C21 H34 N3 O6'
_chemical_formula_weight         424.51
_chemical_name_common            js30jun11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.083(17)
_cell_length_b                   11.513(19)
_cell_length_c                   20.46(3)
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    183.(2)
_cell_measurement_theta_max      18.3615
_cell_measurement_theta_min      2.6635
_cell_volume                     2375(7)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11836
_diffrn_reflns_theta_full        20.32
_diffrn_reflns_theta_max         20.32
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.258
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2.(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
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_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1119P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1825
_reflns_number_gt                1893
_reflns_number_total             2292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja410385c_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        2375.(7)
_cod_database_code               4120588