Biomimetic mimicry of formaldehyde-induced DNA–protein crosslinks in the confined space of a metal–organic framework
Wei, Yu-Bai; Luo, Dong; Xiong, Xiao; Huang, Yong-Liang; Xie, Mo; Lu, Weigang; Li, Dan; Chemical Science 13 (2022) 4813–4820; doi:10.1039/D2SC00188H

data_1566905
_publ_section_title
;
 Biomimetic mimicry of formaldehyde-induced DNA--protein crosslinks in the
 confined space of a metal--organic framework
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4813
_journal_page_last               4820
_journal_paper_doi               10.1039/D2SC00188H
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C64 H50 N30 O15 Zn6'
_chemical_formula_weight         1871.56
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-11 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.891(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.5713(10)
_cell_length_b                   15.3320(4)
_cell_length_c                   21.6572(8)
_cell_measurement_reflns_used    7172
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      45.1110
_cell_measurement_theta_min      3.4930
_cell_volume                     6781.3(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36706
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        63.509
_diffrn_reflns_theta_max         63.509
_diffrn_reflns_theta_min         3.541
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.87510
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         10627
_refine_ls_number_restraints     844
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.1114
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_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          0.2984
_refine_ls_wR_factor_ref         0.3512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3861
_reflns_number_total             10627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00188h2.cif
_cod_data_source_block           1_HCHO_JNU_101
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1566905
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              9672
_shelx_fab_checksum              90420