Deciphering the Biosynthetic Origin of L-allo-Isoleucine.
Li, Qinglian; Qin, Xiangjing; Liu, Jing; Gui, Chun; Wang, Bo; Li, Jie; Ju, Jianhua; Journal of the American Chemical Society 138 (2016) 408–415; doi:10.1021/jacs.5b11380

data_4129886
_publ_section_title
;
 Deciphering the Biosynthetic Origin of L-allo-Isoleucine.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              408
_journal_page_last               415
_journal_paper_doi               10.1021/jacs.5b11380
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C86 H162 N16 O35'
_chemical_formula_weight         1980.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.9455(2)
_cell_length_b                   19.28742(18)
_cell_length_c                   11.27639(9)
_cell_measurement_reflns_used    26045
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.8410
_cell_measurement_theta_min      3.5160
_cell_volume                     5425.46(8)
_computing_cell_refinement
; 
'Mon Mar 16 22:25:09 2015' 
;
_computing_data_collection
; 
'Mon Mar 16 22:25:09 2015' 
;
_computing_data_reduction
; 
'Mon Mar 16 22:25:09 2015' 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            47323
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.037
_diffrn_reflns_theta_max         67.037
_diffrn_reflns_theta_min         2.896
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Mon Mar 16 22:25:09 2015' 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.340
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
; 
 Flack x determined using 3945 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0837P)^2^+1.9117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                9273
_reflns_number_total             9610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b11380_si_002.cif
_cod_data_source_block           03162A
_cod_original_cell_volume        5425.46(9)
_cod_database_code               4129886
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.777
_shelx_res_checksum              16629
_shelx_hkl_checksum              30548