Comparative Genome Mining and Heterologous Expression of an Orphan NRPS Gene Cluster Directs the Production of Ashimides
Shi, Jing; Zeng, Ying Jie; Zhang, Bo; Shao, Fen Li; Chen, Yan-Chi; Xu, Xiang; Sun, Yang; Xu, Qiang; Tan, Ren Xiang; Ge, Hui Ming; Chemical Science  (2019) –; doi:10.1039/C8SC05670F

data_1550505
_publ_section_title
;
 Comparative Genome Mining and Heterologous Expression of an Orphan NRPS
 Gene Cluster Directs the Production of Ashimides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05670F
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H20 N4 O10, 2(H2 O)'
_chemical_formula_sum            'C19 H24 N4 O12'
_chemical_formula_weight         500.42
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-26 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9557(8)
_cell_length_b                   7.4897(8)
_cell_length_c                   41.571(5)
_cell_measurement_reflns_used    6931
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      6.00
_cell_volume                     2165.7(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            8332
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.395
_diffrn_reflns_theta_min         6.003
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 1181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3742
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.4318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.646
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                3457
_reflns_number_total             3742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05670f2.cif
_cod_data_source_block           a
_cod_database_code               1550505
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              85729