Tetrad or triad? insights from a versatile Fe(ii) structural and functional model of the 3-histidine 1-carboxylate tetrad in C–C bond cleaving dioxygenase enzymes
Fadul, Adam; Cundari, Thomas; Bertke, Jeffery; Toledo, Santiago A.; RSC Advances 16 (2026) 8695–8708; doi:10.1039/D5RA09716A

data_7251600
_publ_section_title
;
 Tetrad or triad? insights from a versatile Fe(ii) structural and
 functional model of the 3-histidine 1-carboxylate tetrad in C--C bond
 cleaving dioxygenase enzymes
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              8695
_journal_page_last               8708
_journal_paper_doi               10.1039/D5RA09716A
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C22 H30 F3 Fe N3 O4 S'
_chemical_formula_sum            'C22 H30 F3 Fe N3 O4 S'
_chemical_formula_weight         545.40
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-09-09 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                81.071(3)
_cell_angle_beta                 86.400(4)
_cell_angle_gamma                82.258(4)
_cell_formula_units_Z            6
_cell_length_a                   9.4612(15)
_cell_length_b                   17.394(3)
_cell_length_c                   22.774(2)
_cell_measurement_reflns_used    9339
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.31
_cell_volume                     3665.3(9)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            218409
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         2.174
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.95472
_exptl_absorpt_correction_T_min  0.89900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         18292
_refine_ls_number_restraints     1746
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+2.8142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14398
_reflns_number_total             18292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra09716a2.cif
_cod_data_source_block           B23151_a
_cod_database_code               7251600
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              12723