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_1575730
_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         'C14 H12 N2 O4 Se'
_chemical_formula_sum            'C14 H12 N2 O4 Se'
_chemical_formula_weight         351.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-08-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.838(4)
_cell_length_b                   4.4908(7)
_cell_length_c                   13.269(2)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.30
_cell_volume                     1420.5(4)
_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)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26562
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_min         2.297
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.661
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1009 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.8561.
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    1.642
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 1005 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.4017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2303
_reflns_number_total             2618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05141j2.cif
_cod_data_source_block           mo_mx20231114_0m_a
_cod_depositor_comments
'Adding full bibliography for 1575729--1575731.cif.'
_cod_original_cell_volume        1420.4(4)
_cod_database_code               1575730
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.618
_olex2_refinement_description
;
1. Restrained distances
 N2-O4 \\sim N2-O4A
 with sigma of 0.02
 N2-O3 \\sim N2-O3A
 with sigma of 0.02
2. Rigid body (RIGU) restrains
 N2, O3, O4, O3A, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O3A)=Sof(O4A)=1-FVAR(1)
 Sof(O3)=Sof(O4)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_shelx_res_checksum              66947
_olex2_submission_special_instructions 'No special instructions were received'