Leveraging Peptaibol Biosynthetic Promiscuity for Next-Generation Antiplasmodial Therapeutics.
Lee, Jin Woo; Collins, Jennifer E.; Wendt, Karen L.; Chakrabarti, Debopam; Cichewicz, Robert H.; Journal of natural products 84 (2021) 503–517; doi:10.1021/acs.jnatprod.0c01370

data_1560319
_publ_section_title
;
 Leveraging Peptaibol Biosynthetic Promiscuity for Next-Generation
 Antiplasmodial Therapeutics.
;
_journal_issue                   2
_journal_name_full               'Journal of natural products'
_journal_page_first              503
_journal_page_last               517
_journal_paper_doi               10.1021/acs.jnatprod.0c01370
_journal_volume                  84
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         '4(C64 H115 N15 O16), 8.5(H2 O)'
_chemical_formula_sum            'C256 H477 N60 O72.5'
_chemical_formula_weight         5555.95
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                83.751(8)
_cell_angle_beta                 88.217(8)
_cell_angle_gamma                74.756(8)
_cell_formula_units_Z            1
_cell_length_a                   9.610(8)
_cell_length_b                   17.037(13)
_cell_length_c                   49.01(4)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.19
_cell_volume                     7696(11)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Photon II cmos'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.1417
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            50593
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        19.027
_diffrn_reflns_theta_max         19.027
_diffrn_reflns_theta_min         2.090
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             3013
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.025
_refine_diff_density_min         -0.009
_refine_diff_density_rms         0.002
_refine_ls_abs_structure_details
; 
 Flack x determined using 4139 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1601
_refine_ls_number_reflns         23614
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.1296
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2855
_refine_ls_wR_factor_ref         0.3270
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                14738
_reflns_number_total             23614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np0c01370_si_002.cif
_cod_data_source_block           19143
_cod_depositor_comments          'Adding full bibliography for 1560319.cif.'
_cod_original_formula_sum        'C256 H477 N60 O72.50'
_cod_database_code               1560319
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              65412
_shelx_hkl_checksum              12892