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_4120587
_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            'C23 H38 N3 O6'
_chemical_formula_weight         452.56
_chemical_name_common            js11nov13
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1948(10)
_cell_length_b                   11.7506(11)
_cell_length_c                   21.0907(17)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    183.(2)
_cell_measurement_theta_max      28.3331
_cell_measurement_theta_min      2.2189
_cell_volume                     2526.6(4)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v3.0.30'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      183.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28839
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.507
_refine_ls_abs_structure_details
;
Flack x determined using 1686 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5170
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          3.113
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+1.1655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                4364
_reflns_number_total             5170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja410385c_si_003.cif
_cod_data_source_block           I
_cod_database_code               4120587
_shelx_res_checksum              84984
_shelx_hkl_checksum              21508