β-Carbonyl sulfonium enables cysteine-specific bioconjugation for activity-based protein profiling in live cells.
Wan, Chuan; Yang, Dongyan; Guo, Xiaochun; Zhang, Tuanjie; Ruan, Zhijun; Dai, Chuan; Xing, Yun; Yin, Feng; Wang, Rui; Li, Zigang; Chemical communications (Cambridge, England) 60 (2024) 3725–3728; doi:10.1039/d4cc00295d

data_7132770
_publ_section_title
;
 &#x3b2;-Carbonyl sulfonium enables cysteine-specific bioconjugation for
 activity-based protein profiling in live cells.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3725
_journal_page_last               3728
_journal_paper_doi               10.1039/d4cc00295d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         C13H14ClNO4S
_chemical_formula_sum            'C13 H14 Cl N O4 S'
_chemical_formula_weight         315.76
_chemical_melting_point          unknow
_chemical_name_common            wc
_chemical_name_systematic        wc
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-15 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.969(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5934(2)
_cell_length_b                   10.4137(3)
_cell_length_c                   12.5612(4)
_cell_measurement_temperature    100(2)
_cell_volume                     724.60(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7965
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.687
_diffrn_reflns_theta_min         3.553
_exptl_absorpt_coefficient_mu    3.803
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       crystal
_exptl_crystal_F_000             328
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.027(18)
_refine_ls_extinction_coef       0.035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0569P)^2^+0.3879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                2840
_reflns_number_total             2842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00295d3.cif
_cod_data_source_block           wc-01-1015
_cod_depositor_comments          'Adding full bibliography for 7132770.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7132770
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              32766