Sculpting the Bicyclo[3.1.0]hexane Template of Carbocyclic Nucleosides to Improve Recognition by Herpes Thymidine Kinase
Maria J. Comin; Riad Agbaria; Tsipi Ben-Kasus; Mahmoud Huleihel; Chenzhong Liao; Guangyu Sun; Marc C. Nicklaus; Jeffrey R. Deschamps; Damon A. Parrish; Victor E. Marquez; Journal of the American Chemical Society 129 (2007) 6216–6222; doi:10.1021/ja0688732

data_4109414
_publ_contact_author_address
;
Laboratory for the Structure of Matter
Naval Research Laboratory
Washington, DC 20375
;
_publ_contact_author_email       deschamps@nrl.navy.mil
_publ_contact_author_fax         202-767-6874
_publ_contact_author_name        'Dr Jeffrey R. Deschamps'
_publ_contact_author_phone       202-767-0656
_publ_section_title
;
 Sculpting the Bicyclo[3.1.0]hexane Template of Carbocyclic Nucleosides to
 Improve Recognition by Herpes Thymidine Kinase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6216
_journal_page_last               6222
_journal_paper_doi               10.1021/ja0688732
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C12 H16 N2 O4, 2(H2 O)'
_chemical_formula_sum            'C12 H20 N2 O6'
_chemical_formula_weight         288.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-01-20
_audit_creation_method           'from SHELXL97 CIF, local template and enCIFer'
_cell_angle_alpha                89.066(4)
_cell_angle_beta                 79.916(4)
_cell_angle_gamma                89.669(4)
_cell_formula_units_Z            2
_cell_length_a                   6.1608(12)
_cell_length_b                   8.5600(16)
_cell_length_c                   13.163(3)
_cell_measurement_reflns_used    507
_cell_measurement_temperature    103(1)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.38
_cell_volume                     683.4(2)
_computing_cell_refinement       'Bruker SMART v5.631 (Bruker, 2001)'
_computing_data_collection       'Bruker SMART v5.631 (Bruker, 2001)'
_computing_data_reduction
;
Bruker SAINT v6.45A (Bruker, 2002), Bruker XPREP v6.14 (Bruker, 2001)
;
_computing_molecular_graphics    'Bruker SHELXTL v6.14 (Bruker, 2000b)'
_computing_publication_material  'Bruker SHELXTL v6.14 (Bruker, 2000b)'
_computing_structure_refinement  'Bruker SHELXTL v6.14 (Bruker, 2000b)'
_computing_structure_solution    'Bruker SHELXTL v6.14 (Bruker, 2000b)'
_diffrn_ambient_temperature      103(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w 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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6527
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.7730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Bruker, 2000c)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       prisim
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.6955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                2317
_reflns_number_total             2985
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0688732si20061212_080321.cif
_cod_data_source_block           vic41
_cod_database_code               4109414