Crystal structure of a DNA containing the planar, phenoxazine-derived bi-functional spectroscopic probe C
Thomas E. Edwards; Pavol Cekan; Gunnar W. Reginsson; Sandip A. Shelke; Adrian R. Ferre-D Amare; Olav Schiemann; Snorri Th. Sigurdsson; Nucleic Acids Research 39 (2011) 4419–4426; doi:10.1093/nar/gkr015

data_1548695
_publ_section_title
;
 Crystal structure of a DNA containing the planar, phenoxazine-derived
 bi-functional spectroscopic probe C
;
_journal_name_full               'Nucleic Acids Research'
_journal_page_first              4419
_journal_page_last               4426
_journal_paper_doi               10.1093/nar/gkr015
_journal_volume                  39
_journal_year                    2011
_chemical_formula_moiety         'C16 H15 N4 O3'
_chemical_formula_sum            'C16 H15 N4 O3'
_chemical_formula_weight         311.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.230(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.731(2)
_cell_length_b                   9.162(4)
_cell_length_c                   31.739(12)
_cell_measurement_temperature    93(2)
_cell_volume                     1666.1(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            9668
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.9906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2330
_refine_ls_wR_factor_ref         0.2790
_reflns_number_gt                1506
_reflns_number_total             2997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            NAR-2011-39-4419-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1666.0(11)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1548695