Light responsive hydrogen selenide (H<sub>2</sub>Se)/hydrogen diselenide (H<sub>2</sub>Se<sub>2</sub>) donors: applied for protein <i>S</i>-selenylation on PRDX6.
Roy, Biswajit; Das, Eshani; Shieh, Meg; Ogata, Seiryo; Jung, Minkyung; Fujita, Hiroaki; Zhang, Sen; Robinson, Jerome R.; Akaike, Takaaki; Xian, Ming; Chemical science 16 (2025) 19178–19186; doi:10.1039/d5sc05141j

data_1575731
_publ_section_title
;
 Light responsive hydrogen selenide (H<sub>2</sub>Se)/hydrogen diselenide
 (H<sub>2</sub>Se<sub>2</sub>) donors: applied for protein
 <i>S</i>-selenylation on PRDX6.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              19178
_journal_page_last               19186
_journal_paper_doi               10.1039/d5sc05141j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C30 H30 O4 Se'
_chemical_formula_sum            'C30 H30 O4 Se'
_chemical_formula_weight         533.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-05-30 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.449(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.028(5)
_cell_length_b                   6.0222(12)
_cell_length_c                   15.257(3)
_cell_measurement_reflns_used    5901
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      25.054
_cell_measurement_theta_min      2.756
_cell_volume                     2456.7(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7789
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.060
_diffrn_reflns_theta_max         25.060
_diffrn_reflns_theta_min         2.756
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0960 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7434.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.656
_refine_diff_density_min         -1.783
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0883
_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^)+(0.0505P)^2^+70.7556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2316
_refine_ls_wR_factor_ref         0.2341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1953
_reflns_number_total             2162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05141j2.cif
_cod_data_source_block           mo_mx20240918_0m
_cod_depositor_comments
'Adding full bibliography for 1575729--1575731.cif.'
_cod_database_code               1575731
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.799
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C12(H12), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              59360
_olex2_date_sample_completion    2024-09-19
_olex2_date_sample_data_collection 2024-09-18
_olex2_date_sample_submission    2024-09-18
_olex2_submission_special_instructions 'No special instructions were received'