Fluorescent molecular probe for in vivo and in vitro targeting and imaging of an intracellular bacterial infection
Koirala, Shailendra; Gaspar, Miguel A.; Wijesundara, Yalini H.; Li, Dong-Hao; Gadhvi, Jashkaran G.; Ehrman, Ryanne N.; Cornelius, Samuel A.; Mariasoosai, Charles; Nguyen, Thien-Quang N.; Trashi, Orikeda; Trashi, Ikeda; Kumari, Sneha; Hagge, Laurel M.; Howlett, Thomas S.; Torabifard, Hedieh; Smith, Bradley D.; De Nisco, Nicole J.; Gassensmith, Jeremiah J.; Chemical Science 16 (2025) 7902–7911; doi:10.1039/D4SC05680A

data_1574205
_publ_section_title
;
 Fluorescent molecular probe for in vivo and in vitro targeting and
 imaging of an intracellular bacterial infection
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              7902
_journal_page_last               7911
_journal_paper_doi               10.1039/D4SC05680A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C32 H32 N10 O12 Zn2'
_chemical_formula_sum            'C32 H32 N10 O12 Zn2'
_chemical_formula_weight         879.41
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-08
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_audit_update_record
;
2025-01-16 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.956(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7701(2)
_cell_length_b                   13.8333(2)
_cell_length_c                   25.5578(4)
_cell_measurement_reflns_used    7312
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      74.8740
_cell_measurement_theta_min      5.5560
_cell_volume                     3435.56(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     30.00  55.00   0.50    1.27    --  103.28 -61.00-120.00   50
  2  \w     42.00  96.00   0.50    1.27    --  103.28 -77.00 -60.00  108
  3  \w     35.00  60.00   0.50    1.27    --  103.28 -61.00-180.00   50
  4  \w     30.00  55.00   0.50    1.27    --  103.28 -61.00  30.00   50
  5  \w     32.00  58.00   0.50    1.27    --  103.28 -61.00  90.00   52
  6  \w     30.00  55.00   0.50    1.27    --  103.28 -61.00 120.00   50
  7  \w    -25.00   1.00   0.50    0.50    --   47.07 -19.00  60.00   52
  8  \w     38.00  64.00   0.50    0.50    --   47.07  53.00  -4.00   52
  9  \w     89.00 158.00   0.50    1.27    --  103.28  53.00  -4.00  138
 10  \w     12.00  38.00   0.50    0.50    --   47.07 -53.00-148.00   52
 11  \w     81.00 106.00   0.50    1.27    --  103.28 -94.00 -30.00   50
 12  \w    -66.00 -18.00   0.50    1.27    --  -91.75  53.00  -4.00   96
 13  \w    -81.00 -36.00   0.50    1.27    --  -91.75  61.00 -30.00   90
 14  \w    -60.00 -24.00   0.50    1.27    --  -91.75  45.00 -60.00   72
 15  \w    -41.00 -16.00   0.50    1.27    --  -91.75  30.00 -90.00   50
 16  \w    -53.00 -23.00   0.50    1.27    --  -91.75  45.00-150.00   60
 17  \w    -45.00 -19.00   0.50    1.27    --  -91.75  45.00-180.00   52
 18  \w    -44.00 -16.00   0.50    1.27    --  -91.75  30.00 -60.00   56
 19  \w    -45.00 -20.00   0.50    1.27    --  -91.75  30.00  90.00   50
 20  \w    -45.00 -20.00   0.50    1.27    --  -91.75  30.00 120.00   50
 21  \w    -86.00 -21.00   0.50    1.27    --  -91.75 125.00  30.00  130
 22  \w   -119.00 -33.00   0.50    0.50    --  -47.07 -53.00-148.00  172
 23  \w   -117.00 -91.00   0.50    0.50    --  -47.07-125.00 -30.00   52
 24  \w   -163.00 -96.00   0.50    1.27    --  -91.75 -94.00 -30.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1555988000
_diffrn_orient_matrix_UB_12      0.0168416000
_diffrn_orient_matrix_UB_13      0.0133982000
_diffrn_orient_matrix_UB_21      0.0000479000
_diffrn_orient_matrix_UB_22      -0.0696593000
_diffrn_orient_matrix_UB_23      0.0470066000
_diffrn_orient_matrix_UB_31      0.0305692000
_diffrn_orient_matrix_UB_32      -0.0852777000
_diffrn_orient_matrix_UB_33      -0.0357799000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10941
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.391
_diffrn_reflns_theta_min         5.564
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+6.2047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2944
_reflns_number_total             3257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05680a20.cif
_cod_data_source_block           str1503lt150kcu34mm_auto
_cod_depositor_comments
'Adding full bibliography for 1574205--1574206.cif.'
_cod_database_code               1574205
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C32 H32 N6 Zn2 '
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17)
;
_shelx_res_checksum              19860
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.525
_oxdiff_exptl_absorpt_empirical_full_min 0.781