Selective DNA Strand Scission with Binuclear Copper Complexes: Implications for an Active Cu2-O2 Species
Sunita Thyagarajan; Narasimha N. Murthy; Amy A. Narducci Sarjeant; Kenneth D. Karlin; Steve E. Rokita; Journal of the American Chemical Society 128 (2006) 7003–7008; doi:10.1021/ja061014t

data_4110622
_publ_section_title
;
 Selective DNA Strand Scission with Binuclear Copper Complexes:
 Implications for an Active Cu2-O2 Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7003
_journal_page_last               7008
_journal_paper_doi               10.1021/ja061014t
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C35 H45 Cu2 N11 O12'
_chemical_formula_weight         938.90
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Mon Dec 29 15:35:42 2003'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7555(15)
_cell_length_b                   11.6912(16)
_cell_length_c                   32.480(2)
_cell_measurement_theta_max      32.8112
_cell_measurement_theta_min      4.2061
_cell_volume                     4084.2(8)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega scans'
_diffrn_orient_matrix_UB_11      0.0525148617
_diffrn_orient_matrix_UB_12      -0.0359621086
_diffrn_orient_matrix_UB_13      0.0027223224
_diffrn_orient_matrix_UB_21      -0.0140011121
_diffrn_orient_matrix_UB_22      -0.0048115783
_diffrn_orient_matrix_UB_23      0.0212679569
_diffrn_orient_matrix_UB_31      -0.0373527248
_diffrn_orient_matrix_UB_32      -0.0486247781
_diffrn_orient_matrix_UB_33      -0.0041443407
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            39621
_diffrn_reflns_resolution_max    0.66
_diffrn_reflns_theta_full        32.89
_diffrn_reflns_theta_max         32.89
_diffrn_reflns_theta_min         4.21
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.11614
_exptl_absorpt_correction_T_max  0.85403
_exptl_absorpt_correction_T_min  0.47018
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.39828
_exptl_crystal_size_mid          0.24094
_exptl_crystal_size_min          0.06656
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(13)
_refine_ls_extinction_coef       0.0004(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         13938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.241
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1171P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                8405
_reflns_number_total             13938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061014tsi20060221_030131.cif
_cod_data_source_block           x0022
_cod_original_cell_volume        4084.1(8)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4110622
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Karlin Lab'
_jhu_submitting_scientist        'NN Murthy'
_jhu_scientist_phone             6-6161
_jhu_scientist_email             nnmurthy@jhu.edu
_jhu_identifying_number          x0022
_jhu_xray_labbook                22
_jhu_crystalization_labbook      NM03-02
_jhu_crystalization_solvent      'Acetonitrile, Ethanol, Ether'
_jhu_crystalization_method       Evaporation
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3