Superoxide dismutase activity enabled by a redox-active ligand rather than metal
Meghan B. Ward; Andreas Scheitler; Meng Yu; Laura Senft; Annika S. Zillmann; John D. Gorden; Dean D. Schwartz; Ivana Ivanovic-Burmazovic; Christian R. Goldsmith; Nature Chemistry 10 (2018) 1207–1212; doi:10.1038/s41557-018-0137-1

data_1551404
_publ_section_title
;
 Superoxide dismutase activity enabled by a redox-active ligand rather
 than metal
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1207
_journal_page_last               1212
_journal_paper_doi               10.1038/s41557-018-0137-1
_journal_volume                  10
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C29 H32 N6 O2 Zn, 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C31 H34 F6 N6 O9 S2 Zn'
_chemical_formula_weight         878.17
_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'
_symmetry_Int_Tables_number      29
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6985(16)
_cell_length_b                   12.4092(12)
_cell_length_c                   17.7201(17)
_cell_measurement_reflns_used    7317
_cell_measurement_temperature    180.45
_cell_measurement_theta_max      27.910
_cell_measurement_theta_min      2.345
_cell_volume                     3671.9(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      180.45
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30327
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8640.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5884
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1803.3587
_exptl_crystal_preparation
'Layering of ether into a concencentrated solution of acetonitrile at room temperature.'
_exptl_crystal_recrystallization_method
'Layering of ether into a concencentrated solution of acetonitrile at room temperature.'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.6193
_refine_diff_density_min         -0.5503
_refine_diff_density_rms         0.0964
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.42(4)
_refine_ls_d_res_high            0.7583
_refine_ls_d_res_low             12.4092
_refine_ls_goodness_of_fit_ref   1.0592
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    59
_refine_ls_number_parameters     501
_refine_ls_number_reflns         8769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0592
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+9.4509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.990
_reflns_limit_h_max              22
_reflns_limit_h_min              -21
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                7615
_reflns_number_total             8769
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            41557_2018_137_MOESM26_ESM.cif
_cod_data_source_block           Goldsmith070715_0ma
_cod_original_sg_symbol_Hall     ' P 2c -2ac'
_cod_database_code               1551404
_cod_database_fobs_code          1551404
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1w(H1wa,H1wb)
2.b Secondary CH2 refined with riding coordinates:
 c14(H14a,H14b), c13(H13a,H13b), c6(H6a,H6b), c21(H21a,H21b), c7(H7a,H7b),
 c15(H15a,H15b)
2.c Aromatic/amide H refined with riding coordinates:
 c1(H1a), c25(H25), c24(H24), c4(H4), c11(H11), c19(H19), c17(H17), c27(H27),
 c12(H12), c18(H18), c2(H2a), c9(H9), c3(H3), c20(H20), c10(H10)
2.d Idealised Me refined as rotating group:
 c29(H29a,H29b,H29c)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_olex2_exptl_crystal_mounting_method
'Room temperature using Paratone-N directly onto quartz pin.'
_olex2_submission_special_instructions 'No special instructions were received'