Stereochemistry of rHint1 hydrolase assisted cleavage of P-N bond in nucleoside 5'-O-phosphoramidothioates.
Krakowiak, Agnieszka; Kaczmarek, Renata; Baraniak, Janina; Wieczorek, Michał; Stec, Wojciech J; Chemical communications (Cambridge, England)  (2007) 2163–2165; doi:10.1039/b615160d

data_7101910
_publ_section_title
;
 Stereochemistry of rHint1 hydrolase assisted cleavage of P-N bond in
 nucleoside 5'-O-phosphoramidothioates.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2163
_journal_page_last               2165
_journal_paper_doi               10.1039/b615160d
_journal_year                    2007
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C14 H17 N2 O3 P S2'
_chemical_formula_sum            'C14 H17 N2 O3 P S2'
_chemical_formula_weight         356.41
_chemical_name_common
'N-(2-thiono-1,3,2-oxathiaphospholanyl)tryptophan methyl ester'
_chemical_name_systematic
;
N-(2-thiono-1,3,2-oxathiaphospholanyl)tryptophan methyl ester
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-07-13T16:27:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.847(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4537(6)
_cell_length_b                   9.5906(7)
_cell_length_c                   10.0814(8)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      3.53
_cell_volume                     790.07(10)
_computing_cell_refinement       'CrysAlis RED (KM4CCD software, 2000)'
_computing_data_collection       'CrysAlis CCD (KM4CCD software, 2000)'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'KUMA KM4 CCD \k-geometry diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_unetI/netI     0.019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5191
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.9152
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; KM4CCD software, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.1845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                3330
_reflns_number_total             3383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615160d.txt
_cod_data_source_block           wie5dc
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7101910