Signal transduction in a covalent post-assembly modification cascade
Ben S. Pilgrim; Derrick A. Roberts; Thorsten G. Lohr; Tanya K. Ronson; Jonathan R. Nitschke; Nature Chemistry 9 (2017) 1276–1281; doi:10.1038/nchem.2839

data_1551484
_publ_section_title
;
 Signal transduction in a covalent post-assembly modification cascade
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1276
_journal_page_last               1281
_journal_paper_doi               10.1038/nchem.2839
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety
'C216 H168 Fe4 N36 O24, 8(F6 P), 0.5(C6 H14 O), 6.5(C2 H3 N)'
_chemical_formula_sum            'C232 H194.5 F48 Fe4 N42.5 O24.5 P8'
_chemical_formula_weight         5352.95
_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   mixed
_cell_angle_alpha                69.385(2)
_cell_angle_beta                 86.301(3)
_cell_angle_gamma                78.614(2)
_cell_formula_units_Z            2
_cell_length_a                   22.2379(10)
_cell_length_b                   22.4501(9)
_cell_length_c                   30.1489(16)
_cell_measurement_reflns_used    5930
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      40.0470
_cell_measurement_theta_min      2.1660
_cell_volume                     13810.4(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.1388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57662
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        44.491
_diffrn_reflns_theta_max         44.491
_diffrn_reflns_theta_min         2.140
_exptl_absorpt_coefficient_mu    2.936
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.5500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.110
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_refine_diff_density_max         0.819
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3348
_refine_ls_number_reflns         21687
_refine_ls_number_restraints     9644
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.1232
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3327
_refine_ls_wR_factor_ref         0.3803
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13328
_reflns_number_total             21687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2839-s3.cif
_cod_data_source_block           jnb112_sq
_cod_original_formula_sum        'C232 H194.50 F48 Fe4 N42.50 O24.50 P8'
_cod_database_code               1551484
_shelx_estimated_absorpt_t_min   0.311
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              1576
_shelx_hkl_checksum              39255
_shelx_fab_checksum              25417