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_4113413
_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            'C26 H26 N5 O3 S Zn'
_chemical_formula_weight         553.95
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
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_cell_angle_beta                 111.6520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9119(2)
_cell_length_b                   9.83950(10)
_cell_length_c                   17.0740(2)
_cell_measurement_reflns_used    7241
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.91
_cell_volume                     2796.87(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
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_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    n/a
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_refine_diff_density_max         0.629
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_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    ridng
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_refine_ls_number_reflns         6367
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_refine_ls_restrained_S_obs      1.134
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+4.6595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1240
_refine_ls_wR_factor_obs         0.1136
_reflns_number_observed          4912
_reflns_number_total             6392
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja029418i_s5.cif
_cod_data_source_block           zs42a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+4.6595P] 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^)+(0.0489P)^2^+4.6595P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2796.87(5)
_cod_database_code               4113413