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_1552390
_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 H21 Cl N4 O S Zn'
_chemical_formula_sum            'C26 H21 Cl N4 O S Zn'
_chemical_formula_weight         538.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2019-08-19 deposited with the CCDC.    2019-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                101.656(2)
_cell_angle_beta                 99.123(3)
_cell_angle_gamma                99.532(2)
_cell_formula_units_Z            4
_cell_length_a                   13.2978(7)
_cell_length_b                   14.2388(7)
_cell_length_c                   15.8108(9)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.24
_cell_measurement_theta_min      2.91
_cell_volume                     2833.8(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41774
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.832
_diffrn_reflns_theta_min         2.912
_exptl_absorpt_coefficient_mu    2.943
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.695
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.298
_refine_diff_density_max         2.428
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.095
_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     613
_refine_ls_number_reflns         10330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+13.8663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9683
_reflns_number_total             10330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04151f2.cif
_cod_data_source_block           cu_jjm_znl7_take3_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2025-06-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C4 H3.23 Cl0.15 N0.62 O0.15 S0.15 Zn0.15'
_cod_original_formula_weight         82.82
_cod_original_formula_moiety         'C4 H3.23 Cl0.15 N0.62 O0.15 S0.15 Zn0.15'
_cod_original_formula_units_Z            26
_cod_database_code               1552390
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.452
_shelx_estimated_absorpt_t_min   0.217
_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:
 C7(H7A,H7B), C6(H6A,H6B), C13(H13A,H13B), C31(H31A,H31B), C32(H32A,H32B),
 C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C11(H11),
 C15(H15), C18(H18), C17(H17), C01M(H01M), C22(H22), C23(H23), C24(H24),
 C26(H26), C27(H27), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C37(H37),
  C40(H40), C42(H42), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50)
;
_olex2_submission_special_instructions 'No special instructions were received'