Targeted isolation of sulfur-containing metabolites from Lsr2-deletion mutant strain of Streptomyces roseosporus
Deng, Lina; Wang, Rui; Wang, Guowei; Liu, Mingxu; Liao, Guojian; Liao, Zhihua; Chen, Min; RSC Adv. 7 (2017) 37771–; doi:10.1039/C7RA06482A

data_7228832
_publ_section_title
;
 Targeted isolation of sulfur-containing metabolites from Lsr2-deletion
 mutant strain of Streptomyces roseosporus
;
_journal_issue                   60
_journal_name_full               'RSC Adv.'
_journal_page_first              37771
_journal_paper_doi               10.1039/C7RA06482A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C15 H17 N3 O2 S'
_chemical_formula_sum            'C15 H17 N3 O2 S'
_chemical_formula_weight         306.38
_chemical_name_systematic        SF2738E
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-07-20
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_audit_update_record
;
2017-02-20 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.658(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.2581(2)
_cell_length_b                   28.6822(10)
_cell_length_c                   19.2173(5)
_cell_measurement_reflns_used    7208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6760
_cell_measurement_theta_min      3.5670
_cell_volume                     6029.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0892
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27243
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.819
_diffrn_reflns_theta_min         3.264
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       Block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         13668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+2.6758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9295
_reflns_number_total             13668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_depositor_comments
;

2017-11-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C61 H68 N12 O8 S4'
_cod_original_formula_weight         1225.51
_cod_original_formula_moiety         '4(C15 H17 N3 O2 S), C'
_cod_original_formula_units_Z            4
_cod_data_source_file            c7ra06482a2.cif
_cod_data_source_block           111
_cod_database_code               7228832
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C017(H01P,H01R), C01B(H01G,H01H), C01E(H01A,H01B), C01F(H01V,H01W)
2.b Aromatic/amide H refined with riding coordinates:
 N00A(H00A), N00D(H00D), N00G(H00G), N00H(H00H), C015(H015), C019(H019),
 C01D(H01D), C01H(H01S), C01K(H01K), C01L(H01Y), C01M(H01M), C01N(H01N),
 C01O(H01O), C01Q(H01Q), C01S(H01U), C01T(H01T), C01U(H01Z), C01V(H01),
 C01X(H01X), C01Y(H1AA), C023(H023), C025(H025), C026(H026), C027(H027)
2.c Idealised Me refined as rotating group:
 C01R(H01C,H01E,H01F), C01W(H0AA,H,HA), C01Z(H01I,H01J,H01L), C020(H02G,H02H,
 H02I), C021(H02M,H02N,H02O), C022(H02J,H02K,H02L), C024(H02P,H02Q,H02R),
 C028(H02A,H02B,H02C), C029(H02V,H02W,H02X), C02A(H02D,H02E,H02F), C02B(H02Y,HB,
 HC), C02C(H02S,H02T,H02U)
;
_shelx_res_checksum              76406
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'