Modelling the site of bromide binding in vanadate-dependent bromoperoxidases.
Kraehmer, Verena; Rehder, Dieter; Dalton transactions (Cambridge, England : 2003) 41 (2012) 5225–5234; doi:10.1039/c2dt12287a

data_7018870
_publ_section_title
;
 Modelling the site of bromide binding in vanadate-dependent
 bromoperoxidases.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5225
_journal_page_last               5234
_journal_paper_doi               10.1039/c2dt12287a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C15 H16 N O5 V'
_chemical_formula_weight         341.23
_chemical_name_common            V-Amisal
_chemical_name_systematic
'[VO(OMe)-(MeOH)-(N-(2-salicylidenamino)phenolat)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.801(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1797(17)
_cell_length_b                   21.233(5)
_cell_length_c                   19.471(5)
_cell_measurement_temperature    153(2)
_cell_volume                     2925.0(12)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (SHELDRICK, 2008)'
_computing_publication_material  'SHELXTL (SHELDRICK, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_sigmaI/netI    0.1883
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18138
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.7206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; SHELDRICK, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2778
_reflns_number_total             6012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12287a.txt
_cod_data_source_block           vamisal
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7018870