Efficient Incorporation of a Copper Hydroxypyridone Base Pair in DNA
Kentaro Tanaka; Atsushi Tengeiji; Tatsuhisa Kato; Namiki Toyama; Motoo Shiro; Mitsuhiko Shionoya; Journal of the American Chemical Society 124 (2002) 12494–12498; doi:10.1021/ja027175o

data_4115214
_publ_section_title
;
 Efficient Incorporation of a Copper Hydroxypyridone Base Pair in DNA
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12494
_journal_page_last               12498
_journal_paper_doi               10.1021/ja027175o
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C15 H19 N O7'
_chemical_formula_weight         325.32
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      145
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.7075(3)
_cell_length_b                   7.7075(3)
_cell_length_c                   44.782(1)
_cell_measurement_reflns_used    8684
_cell_measurement_temperature    103.2
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      1.8
_cell_volume                     2303.89(14)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXsan (MSC & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            27442
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.42
_refine_ls_abs_structure_details
;
Determined based on the chirality of asymmetric carbons already known
from the chemical standpoints.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5502
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                4740
_reflns_number_total             5516
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja027175o.cif
_cod_data_source_block           RGK684raplt_Tokyo_Univ.
_cod_original_cell_volume        2303.9(1)
_cod_original_sg_symbol_H-M      'P 32 '
_cod_original_formula_sum        'C15 H19 N O7 '
_cod_database_code               4115214