Structure, Biosynthesis, and Biological Activity of the Cyclic Lipopeptide Anikasin.
Götze, Sebastian; Herbst-Irmer, Regine; Klapper, Martin; Görls, Helmar; Schneider, Kilian R. A.; Barnett, Robert; Burks, Thomas; Neu, Ursula; Stallforth, Pierre; ACS chemical biology 12 (2017) 2498–2502; doi:10.1021/acschembio.7b00589

data_4514277
_publ_section_title
;
 Structure, Biosynthesis, and Biological Activity of the Cyclic
 Lipopeptide Anikasin.
;
_journal_issue                   10
_journal_name_full               'ACS chemical biology'
_journal_page_first              2498
_journal_page_last               2502
_journal_paper_doi               10.1021/acschembio.7b00589
_journal_volume                  12
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C64 H111 N11 O20, 13(H2 O)'
_chemical_formula_sum            'C64 H137 N11 O33'
_chemical_formula_weight         1588.84
_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   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 98.20(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.974(3)
_cell_length_b                   41.124(8)
_cell_length_c                   16.447(3)
_cell_measurement_temperature    100(2)
_cell_volume                     8685(3)
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BESSY Beamline BL14.3'
_diffrn_radiation_wavelength     0.89429
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            118968
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        32.451
_diffrn_reflns_theta_max         33.561
_diffrn_reflns_theta_min         1.693
_exptl_absorpt_coefficient_mu    0.168
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             3448
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 9868 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.21(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2307
_refine_ls_number_reflns         33796
_refine_ls_number_restraints     6645
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1777P)^2^+5.1460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2766
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                25431
_reflns_number_total             33796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cb7b00589_si_003.cif
_cod_data_source_block           final
_cod_database_code               4514277
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              93515
_shelx_hkl_checksum              26523