Nucleotide–amino acid interactions in the <small>L</small>-His–IMP·MeOH·H~2~O complex
Ślepokura, Katarzyna; Petrus, Rafał; Acta Crystallographica Section C 66 (2010) o265–o269; doi:10.1107/S0108270110014381

data_2017664
_publ_section_title
;
 Nucleotide--amino acid interactions in the
 <small>L</small>-His--IMP&#x00B7;MeOH&#x00B7;H~2~O complex
;
_journal_coeditor_code           FG3159
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o265
_journal_page_last               o269
_journal_paper_doi               10.1107/S0108270110014381
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'C6 H10 N3 O2 + , C10 H12 N4 O8 P - , C H4 O, H2 O'
_chemical_formula_moiety
'C6 H10 N3 O2 + , C10 H12 N4 O8 P - , C H4 O, H2 O'
_chemical_formula_sum            'C17 H28 N7 O12 P'
_chemical_formula_weight         553.43
_chemical_name_common
;
L-Histidine--Inosine-5'-phosphate complex methanol solvate hydrate
;
_chemical_name_systematic
;
L-Histdinium inosine-5'-phosphate methanol solvate monohydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.195(6)
_cell_length_b                   4.816(3)
_cell_length_c                   17.029(6)
_cell_measurement_reflns_used    3325
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      42.02
_cell_measurement_theta_min      4.15
_cell_volume                     1136.2(10)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Oxford Xcalibur PX \k-geometry diffractometer with CCD Onyx camera'
_diffrn_measurement_method       '\w and \f'
_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  0.1362
_diffrn_reflns_av_sigmaI/netI    0.2757
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13113
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.38
_refine_ls_abs_structure_details 'Flack (1983), with 1785 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.774
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.773
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                1891
_reflns_number_total             4289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3159.cif
_cod_data_source_block           I
_cod_original_cell_volume        1136.2(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2017664
_cod_database_fobs_code          2017664