Binding interactions and FRET between bovine serum albumin and various phenothiazine-/anthracene-based dyes: a structure–property relationship
Bhuin, Shouvik; Halder, Sayantan; Saha, Subit Kumar; Chakravarty, Manab; RSC Advances 11 (2021) 1679–1693; doi:10.1039/D0RA09580J

data_7242036
_publ_section_title
;
 Binding interactions and FRET between bovine serum albumin and various
 phenothiazine-/anthracene-based dyes: a structure--property relationship
;
_journal_issue                   3
_journal_name_full               'RSC Advances'
_journal_page_first              1679
_journal_page_last               1693
_journal_paper_doi               10.1039/D0RA09580J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C23 H15 N3'
_chemical_formula_sum            'C23 H15 N3'
_chemical_formula_weight         333.39
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-31 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.6645(4)
_cell_length_b                   11.3340(2)
_cell_length_c                   18.9113(2)
_cell_measurement_reflns_used    13307
_cell_measurement_temperature    298
_cell_measurement_theta_max      79.2600
_cell_measurement_theta_min      4.6520
_cell_volume                     6785.52(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_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    -23.00  60.00   0.50    7.63    --    0.00  57.00 120.00  166
  2  \w    -88.00  19.00   0.50    7.63    --    0.00 -37.00-120.00  214
  3  \w     -6.00  19.00   0.50    7.63    --    0.00 -77.00 120.00   50
  4  \w     18.00  89.00   0.50   30.54    --  107.20 -61.00 150.00  142
  5  \w    121.00 166.00   0.50   30.54    --  107.20  30.00 -60.00   90
  6  \w     59.00 107.00   0.50   30.54    --  107.20 -82.00   0.00   96
  7  \w     80.00 137.00   0.50   30.54    --  107.20 -77.00 -60.00  114
  8  \w     83.00 162.00   0.50   30.54    --  107.20  61.00  30.00  158
  9  \w     19.00  79.00   0.50   30.54    --  107.20 -82.00 150.00  120
 10  \w     89.00 115.00   0.50   30.54    --  107.20 -82.00 150.00   52
 11  \w     99.00 139.00   0.50   30.54    --  107.20 -82.00 120.00   80
 12  \w     84.00 192.00   0.50   30.54    --  107.20  61.00-120.00  216
 13  \w     18.00 133.00   0.50   30.54    --  107.20 -82.00  90.00  230
 14  \w     80.00 110.00   0.50   30.54    --  107.20 -82.00  30.00   60
 15  \w    101.00 177.00   0.50   30.54    --  107.20  45.00 -90.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0245354000
_diffrn_orient_matrix_UB_12      0.1173316000
_diffrn_orient_matrix_UB_13      -0.0025377000
_diffrn_orient_matrix_UB_21      -0.0419991000
_diffrn_orient_matrix_UB_22      -0.0686076000
_diffrn_orient_matrix_UB_23      -0.0022382000
_diffrn_orient_matrix_UB_31      -0.0009079000
_diffrn_orient_matrix_UB_32      0.0018161000
_diffrn_orient_matrix_UB_33      0.0814289000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.646
_diffrn_reflns_theta_min         4.143
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             2639
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0713P)^2^+4.6266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6054
_reflns_number_total             7169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra09580j2.cif
_cod_data_source_block           exp_517_sb-an-cnc
_cod_depositor_comments
;

2025-01-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C11 H10 N O'
_cod_original_formula_weight         172.20
_cod_original_formula_moiety         '0.55(C23 H15 N3)'
_cod_original_formula_units_Z            29
_cod_database_code               7242036
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.884
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N001(H00A,H00B), N002(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00P(H00P), C00S(H00S), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C013(H013), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01B(H01J), C01C(H01C), C01E(H01K),
 C01F(H01F), C01G(H01G)
2.c Idealised Me refined as rotating group:
 C01A(H01E,H01H,H01I), C01D(H01A,H01B,H01D)
;
_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 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.732