Probing kojic acid binding to tyrosinase enzyme: insights from a model complex and QM/MM calculations
Constance Bochot; Aurelie Gouron; Luigi Bubacco; Anne Milet; Christian Philouze; Marius Reglier; Guy Serratrice; Helene Jamet; Catherine Belle; Chem.Commun. 50 (2014) 308–; doi:10.1039/c3cc47469k

data_7110201
_publ_section_title
;
 Probing kojic acid binding to tyrosinase enzyme: insights from a model
 complex and QM/MM calculations
;
_journal_name_full               Chem.Commun.
_journal_page_first              308
_journal_paper_doi               10.1039/c3cc47469k
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C39 H38 Cu2 N6 O5, 2(Cl O4), 2(C H4 O), H2 O'
_chemical_formula_sum            'C41 H48 Cl2 Cu2 N6 O16'
_chemical_formula_weight         1078.83
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-03-13
_audit_creation_method
;
Olex2 1.1
(compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_cell_angle_alpha                76.82(3)
_cell_angle_beta                 75.42(3)
_cell_angle_gamma                85.76(3)
_cell_formula_units_Z            2
_cell_length_a                   10.807(2)
_cell_length_b                   11.252(2)
_cell_length_c                   20.073(4)
_cell_measurement_reflns_used    118
_cell_measurement_temperature    200
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      2.0
_cell_volume                     2299.7(9)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34170
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.07
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.786882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0482 before and 0.0258 after correction.
The Ratio of minimum to maximum transmission is 0.7869.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.984
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9811
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+15.8383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                7899
_reflns_number_total             9811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47469k.txt
_cod_data_source_block           sad
_cod_original_cell_volume        2299.8(8)
_cod_database_code               7110201