Unveiling epidithiodiketopiperazine as a non-histone arginine methyltransferase inhibitor by chemical protein methylome analyses.
Sohtome, Yoshihiro; Shimazu, Tadahiro; Barjau, Joaquin; Fujishiro, Shinya; Akakabe, Mai; Terayama, Naoki; Dodo, Kosuke; Ito, Akihiro; Yoshida, Minoru; Shinkai, Yoichi; Sodeoka, Mikiko; Chemical communications (Cambridge, England) 54 (2018) 9202–9205; doi:10.1039/c8cc03907k

data_7122067
_publ_section_title
;
 Unveiling epidithiodiketopiperazine as a non-histone arginine
 methyltransferase inhibitor by chemical protein methylome analyses.
;
_journal_issue                   66
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9202
_journal_page_last               9205
_journal_paper_doi               10.1039/c8cc03907k
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration adrm
_chemical_formula_moiety         'C15 H26 N2 O3 S2 Si'
_chemical_formula_sum            'C15 H26 N2 O3 S2 Si'
_chemical_formula_weight         374.59
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1z87s8
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-02-22 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.68141(14)
_cell_length_b                   10.8441(2)
_cell_length_c                   23.4756(4)
_cell_measurement_reflns_used    19684
_cell_measurement_temperature    170
_cell_measurement_theta_max      68.240
_cell_measurement_theta_min      3.765
_cell_volume                     1955.47(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21681
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.766
_exptl_absorpt_coefficient_mu    3.177
_exptl_absorpt_correction_T_max  0.6879
_exptl_absorpt_correction_T_min  0.2858
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 numabs
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       pillar
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 1389 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0336P)^2^+0.3114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3454
_reflns_number_total             3550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03907k2.cif
_cod_data_source_block           FP488-1
_cod_depositor_comments          'Adding full bibliography for 7122067.cif.'
_cod_original_cell_volume        1955.48(6)
_cod_database_code               7122067
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.178
_shelx_estimated_absorpt_t_max   0.665
_shelx_res_checksum              23752