The first example of model compound of RNase U2 and its intermediate with CPP directly monitored by ESI-MS
Ma, Xiaoyan; Yin, Yuxin; Geng, Zhirong; Yang, Zhen; Wen, Jinghan; Wang, Zhilin; RSC Adv.  (2014) –; doi:10.1039/C4RA07950G

data_7218319
_publ_section_title
;
 The first example of model compound of RNase U2 and its intermediate with
 CPP directly monitored by ESI-MS
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA07950G
_journal_year                    2014
_chemical_formula_sum            'C16 H36 N11 O15 Tb'
_chemical_formula_weight         781.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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_method           SHELXL-97
_cell_angle_alpha                92.080(2)
_cell_angle_beta                 99.208(3)
_cell_angle_gamma                116.368(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2941(13)
_cell_length_b                   10.4764(12)
_cell_length_c                   16.0463(19)
_cell_measurement_temperature    291(2)
_cell_volume                     1519.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8246
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  0.6442
_exptl_absorpt_correction_T_min  0.5518
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0666P)^2^+0.2585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                4840
_reflns_number_total             5845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07950g2.cif
_cod_data_source_block           290403c_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218319