A structural and catalytic model for zinc phosphoesterases
Buchholz, Rebecca R.; Etienne, Morgan E.; Dorgelo, Anneke; Mirams, Ruth E.; Smith, Sarah J.; Chow, Shiao Yun; Hanton, Lyall R.; Jameson, Geoffrey B.; Schenk, Gerhard; Gahan, Lawrence R.; Dalton Transactions  (2008) 6045–6054; doi:10.1039/b806391e

data_7004371
_publ_section_title
;
 A structural and catalytic model for zinc phosphoesterases
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              6045
_journal_page_last               6054
_journal_paper_doi               10.1039/b806391e
_journal_year                    2008
_chemical_formula_sum            'C101 H116 F18 Li N16 O25 P5 Zn8'
_chemical_formula_weight         2980.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.560(3)
_cell_length_b                   40.130(2)
_cell_length_c                   19.710(3)
_cell_measurement_reflns_used    8785
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.24
_cell_volume                     12657(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w '
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80413
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         4.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             6056
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
See above in refine_special_details.
Note: as solvent identity is not known, F(000), density,
molecular formula and molar mass have not been adjusted.
;
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2352
_refine_ls_number_reflns         19659
_refine_ls_number_restraints     4700
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+285.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2491
_reflns_number_gt                15122
_reflns_number_total             19659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806391e.txt
_cod_data_source_block           lg3_disordered
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004371