Control of Thiolate Nucleophilicity and Specificity in Zinc Metalloproteins by Hydrogen Bonding: Lessons from Model Compound Studies
Jennifer N. Smith; Zahida Shirin; Carl J. Carrano; Journal of the American Chemical Society 125 (2003) 868–869; doi:10.1021/ja029418i

data_4113412
_publ_section_title
;
 Control of Thiolate Nucleophilicity and Specificity in Zinc
 Metalloproteins by Hydrogen Bonding: Lessons from Model Compound Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              868
_journal_page_last               869
_journal_paper_doi               10.1021/ja029418i
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C23 H32 B F4 N5 O S2 Zn'
_chemical_formula_weight         610.84
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.05
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.780(2)
_cell_length_b                   13.386(2)
_cell_length_c                   15.197(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      24
_cell_volume                     2802.8(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       P4
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1774
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5051
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  n/a
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_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/a
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.201
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4840
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.201
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_obs          0.0748
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_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+4.5576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1766
_refine_ls_wR_factor_obs         0.1156
_reflns_number_observed          2070
_reflns_number_total             4845
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja029418i_s4.cif
_cod_data_source_block           zs38
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+4.5576P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+4.5576P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4113412