Target profiling of an antimetastatic RAPTA agent by chemical proteomics: relevance to the mode of action
Babak, Maria V.; Meier, Samuel M.; Huber, Kilian V. M.; Reynisson, Jóhannes; Legin, Anton A.; Jakupec, Michael A.; Roller, Alexander; Stukalov, Alexey; Gridling, Manuela; Bennett, Keiryn L.; Colinge, Jacques; Berger, Walter; Dyson, Paul J.; Superti-Furga, Giulio; Keppler, Bernhard K.; Hartinger, Christian G.; Chem. Sci. 6 (2015) 2449–; doi:10.1039/C4SC03905J

data_1518714
_publ_section_title
;
 Target profiling of an antimetastatic RAPTA agent by chemical proteomics:
 relevance to the mode of action
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2449
_journal_paper_doi               10.1039/C4SC03905J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C13 H22 Cl2 N4 P Ru, C H4 O, Cl'
_chemical_formula_sum            'C14 H26 Cl3 N4 O P Ru'
_chemical_formula_weight         504.78
_chemical_name_systematic
; 
Dichlorido(1,3,5-Triaza-7-phosphatricyclo[3.3.1.13.7]decane)(h6-benzylammonium)ruthenium(II) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-11-19 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.078(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9163(14)
_cell_length_b                   23.660(4)
_cell_length_c                   11.8396(19)
_cell_measurement_reflns_used    1233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      3.11
_cell_volume                     1922.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker X8 APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2078
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            46451
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                2203
_reflns_number_total             3479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc03905j2.cif
_cod_data_source_block           MABA013
_cod_depositor_comments
'Adding full bibliography for 1518714--1518715.cif.'
_cod_original_cell_volume        1922.6(6)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1518714