Complex Molecules That Fold Like Proteins Can Emerge Spontaneously.
Liu, Bin; Pappas, Charalampos G.; Zangrando, Ennio; Demitri, Nicola; Chmielewski, Piotr J.; Otto, Sijbren; Journal of the American Chemical Society 141 (2019) 1685–1689; doi:10.1021/jacs.8b11698

data_4133615
_publ_section_title
;
 Complex Molecules That Fold Like Proteins Can Emerge Spontaneously.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1685
_journal_page_last               1689
_journal_paper_doi               10.1021/jacs.8b11698
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C270 H240 N105 O60 S30, O27.5'
_chemical_formula_sum            'C270 H240 N105 O87.75 S30'
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_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   100.02(2)
_cell_length_b                   18.644(4)
_cell_length_c                   29.230(6)
_cell_measurement_reflns_used    3259
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.55
_cell_measurement_theta_min      1.82
_cell_volume                     54507(2)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
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_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
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_diffrn_reflns_limit_h_min       -94
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_diffrn_reflns_point_group_measured_fraction_full 0.944
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_diffrn_reflns_theta_full        19.551
_diffrn_reflns_theta_max         19.551
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_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   none
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_refine_ls_abs_structure_details
;
 Flack x determined using 7205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       0.00064(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         47051
_refine_ls_number_restraints     7218
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.1336
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.003
_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          0.3475
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_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                22953
_reflns_number_total             47051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b11698_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        54507(19)
_cod_database_code               4133615
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.996
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              59120
_shelx_hkl_checksum              76524