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_1551405
_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_formula_moiety         'C27 H29 N5 O2, C H4 O'
_chemical_formula_sum            'C28 H33 N5 O3'
_chemical_formula_weight         487.61
_chemical_name_systematic
'2-({(2-{bis{(pyridin-2-yl)methyl}amino}ethyl){(pyridin-2-yl)methyl]amino]methyl)benzene-1,4-diol methanol solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_cell_angle_alpha                93.769(2)
_cell_angle_beta                 113.6270(10)
_cell_angle_gamma                103.020(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2291(6)
_cell_length_b                   11.3937(6)
_cell_length_c                   12.5182(7)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    180
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.21
_cell_volume                     1282.25(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_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
_diffrn_measured_fraction_theta_full 0.9760
_diffrn_measured_fraction_theta_max 0.9760
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26957
_diffrn_reflns_theta_full        25.7719
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1027 before and 0.0575 after correction. The Ratio of minimum to maximum transmission is 0.8546. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.2628
_exptl_crystal_description       Block
_exptl_crystal_F_000             520.2235
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.3529
_refine_diff_density_min         -0.3264
_refine_diff_density_rms         0.0741
_refine_ls_d_res_high            0.8173
_refine_ls_d_res_low             11.2923
_refine_ls_goodness_of_fit_ref   1.0795
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0795
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.5140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4169
_reflns_number_total             4802
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            41557_2018_137_MOESM27_ESM.cif
_cod_data_source_block           Goldsmith051616_0m_a
_cod_database_code               1551405
_cod_database_fobs_code          1551405
_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
2.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b), C21(H21a,H21b), C15(H15a,H15b), C14(H14a,H14b),
 C13(H13a,H13b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2a), C1(H1a), C3(H3), C4(H4), C9(H9), C20(H20), C24(H24), C25(H25),
 C27(H27), C19(H19), C18(H18), C17(H17), C12(H12), C11(H11), C10(H10)
2.c Idealised Me refined as rotating group:
 C010(H01a,H01b,H01c)
2.d Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O1(H1), O3(H3a)
;