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_1551485
_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
'C276 H240 Fe4 N36 O24, 8(As F6), 1.5(C2 H3 N)'
_chemical_formula_sum            'C279 H244.5 As8 F48 Fe4 N37.5 O24'
_chemical_formula_weight         6241.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90.231(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   53.942(2)
_cell_length_b                   28.5390(7)
_cell_length_c                   41.2325(15)
_cell_measurement_reflns_used    45360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.3010
_cell_measurement_theta_min      1.4710
_cell_volume                     63475(4)
_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
;
Diamond GDA
;
_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      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Pilatus 2M detector on Crystal Logic diffractometer'
_diffrn_measurement_method       '\w  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            391397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        19.150
_diffrn_reflns_theta_max         19.150
_diffrn_reflns_theta_min         1.464
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             25384
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3379
_refine_ls_number_reflns         28684
_refine_ls_number_restraints     6749
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.1431
_refine_ls_shift/su_max          0.009
_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^+750.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3720
_refine_ls_wR_factor_ref         0.3909
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21942
_reflns_number_total             28684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2839-s4.cif
_cod_data_source_block           dr688_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C279 H244.50 As8 F48 Fe4 N37.50 O24'
_cod_database_code               1551485
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.970