Charge Optimization Increases the Potency and Selectivity of a Chorismate Mutase Inhibitor
Ajay Mandal; Donald Hilvert; Journal of the American Chemical Society 125 (2003) 5598–5599; doi:10.1021/ja029447t

data_4113726
_publ_section_title
;
 Charge Optimization Increases the Potency and Selectivity of a Chorismate
 Mutase Inhibitor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5598
_journal_page_last               5599
_journal_paper_doi               10.1021/ja029447t
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C9 H10 N2 O4'
_chemical_formula_weight         210.19
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_length_a                   23.707(7)
_cell_length_b                   7.050(4)
_cell_length_c                   13.174(7)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      7.9
_cell_volume                     1912.8(18)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        MolEN
_computing_molecular_graphics    'Ortep, Platon'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.657
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_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \o/2\p
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1877
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_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  10000s
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.117
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .1
_refine_diff_density_max         2.468
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   6.823
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      6.462
_refine_ls_R_factor_all          0.2672
_refine_ls_R_factor_gt           0.2676
_refine_ls_shift/su_max          0.246
_refine_ls_shift/su_mean         0.053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6371
_refine_ls_wR_factor_ref         0.6819
_reflns_number_gt                1107
_reflns_number_total             1721
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            ja029447tsi20021126_094215.cif
_cod_data_source_block           h031001
_cod_original_cell_volume        1912.8(16)
_cod_original_sg_symbol_H-M      'C 1 c 1'
_cod_database_code               4113726