Bifunctional Ligand Design for Modulating Mutant p53 Aggregation in Cancer
Miller, Jessica J.; Blanchet, Anais; Orvain, Christophe; Nouchikian, Lucienne; Reviriot, Yasmin; Clarke, Ryan M.; Martelino, Diego; Wilson, Derek; Gaiddon, Christian; Storr, Tim; Chemical Science  (2019) –; doi:10.1039/C9SC04151F

data_1552389
_publ_section_title
;
 Bifunctional Ligand Design for Modulating Mutant p53 Aggregation in
 Cancer
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC04151F
_journal_year                    2019
_chemical_formula_moiety         'C26 H20 Cl I N4 O S Zn'
_chemical_formula_sum            'C26 H20 Cl I N4 O S Zn'
_chemical_formula_weight         664.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2019-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-19 deposited with the CCDC.    2019-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.8410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5116(2)
_cell_length_b                   13.1670(2)
_cell_length_c                   14.7344(2)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.61
_cell_measurement_theta_min      3.19
_cell_volume                     2685.15(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38338
_diffrn_reflns_theta_full        68.7425
_diffrn_reflns_theta_max         68.74
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    12.150
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.6431
_exptl_crystal_description       block
_exptl_crystal_F_000             1310.8417
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.8235
_refine_diff_density_min         -0.5744
_refine_diff_density_rms         0.0763
_refine_ls_d_res_high            0.8272
_refine_ls_d_res_low             13.8404
_refine_ls_goodness_of_fit_ref   1.0497
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0497
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+1.5917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -18
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4670
_reflns_number_total             4942
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9sc04151f2.cif
_cod_data_source_block           cu_jjm_L6_2_21_0ma_a
_cod_database_code               1552389
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00a,H00b), C00J(H00c,H00e), C00N(H00g,H00h)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00Z(H00Z), C00Y(H00Y), C00X(H00X), C00W(H00W),
 C00L(H00L), C00U(H00U), C00V(H00V), C00P(H00P), C00O(H00O), C00S(H00S),
 C00R(H00R), C00M(H00M)
;
_olex2_submission_special_instructions 'No special instructions were received'