Opportunistic Sampling of Roadkill as an Entry Point to Accessing Natural Products Assembled by Bacteria Associated with Non-anthropoidal Mammalian Microbiomes
Motley, Jeremy L.; Stamps, Blake W.; Mitchell, Carter A.; Thompson, Alec T.; Cross, Jayson; You, Jianlan; Powell, Douglas R.; Stevenson, Bradley S.; Cichewicz, Robert H.; Journal of Natural Products  (2016) –; doi:10.1021/acs.jnatprod.6b00772

data_1544923
_publ_section_title
;
 Opportunistic Sampling of Roadkill as an Entry Point to Accessing Natural
 Products Assembled by Bacteria Associated with Non-anthropoidal Mammalian
 Microbiomes
;
_journal_name_full               'Journal of Natural Products'
_journal_paper_doi               10.1021/acs.jnatprod.6b00772
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C54 H95 N9 O16, H2 O'
_chemical_formula_sum            'C54 H97 N9 O17'
_chemical_formula_weight         1144.40
_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   mixed
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.152(3)
_cell_length_b                   18.712(4)
_cell_length_c                   24.381(5)
_cell_measurement_reflns_used    2010
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.2
_cell_volume                     6456(2)
_computing_cell_refinement       'HKL3000 (Otinowski et al., 2003)'
_computing_data_collection       'HKL3000 (Otinowski et al., 2003)'
_computing_data_reduction        'HKL3000 (Otinowski et al., 2003)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'isomorphous replacement'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CMOS MSC PAD200sk'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.145
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39420
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.353
_diffrn_reflns_theta_min         3.626
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 (Otinowski et al., 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       needle
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   -1.2(6)
_refine_ls_extinction_coef       0.0195(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         11566
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1281
_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^)+(0.1800P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3038
_refine_ls_wR_factor_ref         0.3772
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                11016
_reflns_number_total             11566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np6b00772_si_004.cif
_cod_data_source_block           74jm52e
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               1544923
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2014-1
_shelx_res_checksum              75981
_shelx_hkl_checksum              59193