Influence of proline and hydroxyproline as antimicrobial and anticancer peptide components on the silver(I) ion activity: structural and biological evaluation with a new theoretical and experimental SAR approach.
Kuzderová, Gabriela; Sovová, Simona; Rendošová, Michaela; Gyepes, Róbert; Sabolová, Danica; Kožárová, Ivona; Balážová, Ľudmila; Vilková, Mária; Kello, Martin; Liška, Alan; Vargová, Zuzana; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10834–10850; doi:10.1039/d4dt00389f

data_7715716
_publ_section_title
;
 Influence of proline and hydroxyproline as antimicrobial and anticancer
 peptide components on the silver(I) ion activity: structural and
 biological evaluation with a new theoretical and experimental SAR
 approach.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10834
_journal_page_last               10850
_journal_paper_doi               10.1039/d4dt00389f
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C10 H18 Ag2 N4 O10'
_chemical_formula_sum            'C10 H18 Ag2 N4 O10'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-02-08 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.0410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.47390(10)
_cell_length_b                   11.0228(3)
_cell_length_c                   13.9383(4)
_cell_measurement_reflns_used    9130
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.9651
_cell_measurement_theta_min      2.3647
_cell_volume                     832.74(4)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_device_type  '\k-geometry diffractometer'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.980
_diffrn_reflns_theta_min         2.365
_diffrn_source                   'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 2231 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4834
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0137P)^2^+0.2912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0329
_refine_ls_wR_factor_ref         0.0331
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4771
_reflns_number_total             4834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00389f2.cif
_cod_data_source_block           agprolin
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715715--7715716.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7715716
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.857
_shelx_res_checksum              71280