A bioinspired redox relay that mimics radical interactions of the Tyr-His pairs of photosystem II
Jackson D. Megiatto Jr; Dalvin D. Mendez-Hernandez; Marely E. Tejeda-Ferrari; Anne-Lucie Teillout; Manuel J. Llansola-Portoles; Gerdenis Kodis; Oleg G. Poluektov; Tijana Rajh; Vladimiro Mujica; Thomas L. Groy; Devens Gust; Thomas A. Moore; Ana L. Moore; Nature Chemistry 6 (2014) 423–428; doi:10.1038/nchem.1862

data_1551488
_publ_section_title
;
 A bioinspired redox relay that mimics radical interactions of the Tyr-His
 pairs of photosystem II
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              423
_journal_page_last               428
_journal_paper_doi               10.1038/nchem.1862
_journal_volume                  6
_journal_year                    2014
_chemical_formula_moiety         'C57 H33 F10 N6 O3'
_chemical_formula_sum            'C57 H33 F10 N6 O3'
_chemical_formula_weight         1039.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.580(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.934(4)
_cell_length_b                   10.691(2)
_cell_length_c                   29.550(7)
_cell_measurement_reflns_used    3448
_cell_measurement_temperature    123.(2)
_cell_measurement_theta_max      20.0493
_cell_measurement_theta_min      2.2174
_cell_volume                     6169(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection
'Bruker Instrument Service v2010, 9, 0, 0 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2010.9-1 (Bruker AXS, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            47693
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.90
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         10916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1209P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2276
_reflns_number_gt                5465
_reflns_number_total             10916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1862-s2.cif
_cod_data_source_block           dyad-2
_cod_original_cell_volume        6169.(2)
_cod_database_code               1551488