Resolving the α-Glycosidic Linkage of Arginine-Rhamnosylated Translation Elongation Factor P (EF-P) Triggers Generation of the First ArgRha Specific Antibody
Li, Xiang; Krafczyk, Ralph; Macosek, Jakub; Li, Yulei; Zou, Yan; Simon, Bernd; Pan, Xing; Wu, Qiuye; Yan, Fang; Hennig, Janosch; Jung, Kirsten; Lassak, Jürgen; Hu, Honggang; Chem. Sci.  (2016) –; doi:10.1039/C6SC02889F

data_1543724
_publ_section_title
;
 Resolving the \a-Glycosidic Linkage of Arginine-Rhamnosylated Translation
 Elongation Factor P (EF-P) Triggers Generation of the First ArgRha
 Specific Antibody
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C6SC02889F
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C13 H20 N2 O7 S'
_chemical_formula_weight         348.37
_chemical_name_systematic
'N-(2,3,4-Tri-O-acetyl-6-deoxy-\a-L-mannopyranos -1-yl) thiourea'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-21 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.984(5)
_cell_length_b                   10.648(6)
_cell_length_c                   18.894(10)
_cell_measurement_reflns_used    881
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.228
_cell_measurement_theta_min      2.882
_cell_volume                     1807.4(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8825
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.979
_diffrn_reflns_theta_min         2.156
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  -0.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
; 
 Flack x determined using 846 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0440P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                2450
_reflns_number_total             3845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc02889f2.cif
_cod_data_source_block           a51230b
_cod_original_cell_volume        1807.5(17)
_cod_database_code               1543724
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2013-2
_shelx_res_checksum              70307
_solvent_exptl_crystal_recrystallization_method dichloromethane/n-hexane