Insights into the fatty acid ester norethisterone enanthate binding to human albumin: fluorescence, circular dichroism, and docking investigations
Wang, Qing; Ma, Xiangling; He, Jiawei; Li, Yuanzhi; Li, Hui; RSC Adv. 5 (2015) 44696–; doi:10.1039/C5RA06844D

data_7220496
_publ_section_title
;
 Insights into the fatty acid ester norethisterone enanthate binding to
 human albumin: fluorescence, circular dichroism, and docking
 investigations
;
_journal_issue                   55
_journal_name_full               'RSC Adv.'
_journal_page_first              44696
_journal_paper_doi               10.1039/C5RA06844D
_journal_volume                  5
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C27 H38 O3'
_chemical_formula_sum            'C27 H38 O3'
_chemical_formula_weight         410.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-10-29 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.09236(14)
_cell_length_b                   12.7347(3)
_cell_length_c                   30.1234(8)
_cell_measurement_reflns_used    3785
_cell_measurement_temperature    110.01(16)
_cell_measurement_theta_max      72.5390
_cell_measurement_theta_min      4.5370
_cell_volume                     2337.11(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.01(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   20.00  104.00   1.0000    1.3600
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000  -30.0000 84

  2 omega   23.00   90.00   1.0000    1.3600
omega____ theta____ kappa____ phi______ frames
    -       36.4171 -125.0000 -180.0000 67

  3 omega  -31.00   63.00   1.0000    1.3600
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -77.0000  -90.0000 94

  4 omega   23.00   90.00   1.0000    1.3600
omega____ theta____ kappa____ phi______ frames
    -       36.4171 -125.0000  120.0000 67

  5 omega  -31.00   63.00   1.0000    1.3600
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -77.0000 -180.0000 94

  6 omega   38.00   91.00   1.0000    5.4600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

  7 omega   38.00   91.00   1.0000    5.4600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

  8 omega   40.00   98.00   1.0000    5.4600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

  9 omega   39.00  109.00   1.0000    5.4600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

 10 omega   39.00  109.00   1.0000    5.4600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 70

 11 omega   39.00  109.00   1.0000    5.4600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1752151000
_diffrn_orient_matrix_UB_12      -0.0366781000
_diffrn_orient_matrix_UB_13      0.0334441000
_diffrn_orient_matrix_UB_21      0.1056624000
_diffrn_orient_matrix_UB_22      -0.0692629000
_diffrn_orient_matrix_UB_23      -0.0361224000
_diffrn_orient_matrix_UB_31      0.1487379000
_diffrn_orient_matrix_UB_32      0.0921425000
_diffrn_orient_matrix_UB_33      -0.0138266000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            8339
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         4.547
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 1371 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.26(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0958P)^2^+0.2775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.618
_reflns_Friedel_fraction_full    0.853
_reflns_Friedel_fraction_max     0.864
_reflns_number_gt                3712
_reflns_number_total             3936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra06844d1.cif
_cod_data_source_block           chenhua-02-110
_cod_original_cell_volume        2337.10(10)
_cod_database_code               7220496
_shelxl_version_number           2014-1
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B),
  C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C)
2.e :
 C14(H14)
;
_shelx_res_checksum              60979
_shelx_hkl_checksum              65956
_olex2_submission_special_instructions 'No special instructions were received'