Arsenic binding to human metallothionein-3.
Yuan, Amelia T.; Stillman, Martin J.; Chemical science 14 (2023) 5756–5767; doi:10.1039/d3sc00400g

data_1569029
_publ_section_title
;
 Arsenic binding to human metallothionein-3.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5756
_journal_page_last               5767
_journal_paper_doi               10.1039/d3sc00400g
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_sum            'C112 H67 N24 O32 Zn10'
_chemical_formula_weight         2914.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           6
_space_group_name_Hall           'P -2y'
_space_group_name_H-M_alt        'P 1 m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif V88 by Daniel Kratzert, Freiburg 2022,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.269(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   18.0460(17)
_cell_length_b                   9.8055(10)
_cell_length_c                   24.994(3)
_cell_measurement_reflns_used    4651
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      59.171
_cell_measurement_theta_min      3.922
_cell_volume                     4148.8(8)
_computing_cell_refinement       'SAINT V8.40C'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.40C'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8983
_diffrn_reflns_point_group_measured_fraction_full 0.498
_diffrn_reflns_point_group_measured_fraction_max 0.498
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.964
_diffrn_reflns_theta_min         1.639
_diffrn_source_current           2.23
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.310625
_exptl_absorpt_correction_T_min  0.18155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       block
_exptl_crystal_F_000             1463
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         8983
_refine_ls_number_restraints     3684
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1335P)^2^+1.4759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1847
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                8012
_reflns_number_total             8983
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.00036
_twin_individual_twin_matrix_12  -0.5002
_twin_individual_twin_matrix_13  -1.00004
_twin_individual_twin_matrix_21  -1.0
_twin_individual_twin_matrix_22  -0.00023
_twin_individual_twin_matrix_23  0.00028
_twin_individual_twin_matrix_31  -0.00195
_twin_individual_twin_matrix_32  1.00004
_twin_individual_twin_matrix_33  0.00015
_cod_data_source_file            d3sc00400g2.cif
_cod_data_source_block           221029Li_LIDZ135301_0m_4_sq
_cod_depositor_comments          'Adding full bibliography for 1569029.cif.'
_cod_original_cell_volume        4148.8(7)
_cod_original_sg_symbol_H-M      'P m'
_cod_database_code               1569029
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              55655
_shelx_hkl_checksum              8806
_shelx_fab_checksum              15114