Heme/O2/.NO Nitric Oxide Dioxygenase (NOD) Reactivity: Phenolic Nitration via a Putative Heme-Peroxynitrite Intermediate
Mark P. Schopfer; Biplab Mondal; Dong-Heon Lee; Amy A. N. Sarjeant; Kenneth D. Karlin; Journal of the American Chemical Society 131 (2009) 11304–11305; doi:10.1021/ja904832j

data_4104877
_publ_section_title
;
 Heme/O2/.NO Nitric Oxide Dioxygenase (NOD) Reactivity: Phenolic Nitration
 via a Putative Heme-Peroxynitrite Intermediate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11304
_journal_page_last               11305
_journal_paper_doi               10.1021/ja904832j
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C44 H20 F8 Fe N5 O3'
_chemical_formula_sum            'C44 H20 F8 Fe N5 O3'
_chemical_formula_weight         874.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Apr 05 14:23:01 2006'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.238(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.423(3)
_cell_length_b                   12.716(2)
_cell_length_c                   12.478(2)
_cell_measurement_reflns_used    10968
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      4.00
_cell_volume                     1797.4(7)
_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      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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      0.0054981630
_diffrn_orient_matrix_UB_12      0.0556161660
_diffrn_orient_matrix_UB_13      0.0007575554
_diffrn_orient_matrix_UB_21      0.0308749666
_diffrn_orient_matrix_UB_22      -0.0036549682
_diffrn_orient_matrix_UB_23      -0.0367541755
_diffrn_orient_matrix_UB_31      -0.0543916790
_diffrn_orient_matrix_UB_32      0.0034567706
_diffrn_orient_matrix_UB_33      -0.0505483768
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20304
_diffrn_reflns_resolution_max    0.75
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.75
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       prism
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.3804
_exptl_crystal_size_mid          0.1043
_exptl_crystal_size_min          0.0247
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.508(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         7802
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0875P)^2^+0.0789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                6290
_reflns_number_total             7802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904832j_si_001.cif
_cod_data_source_block           x0226
_cod_database_code               4104877
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_cell_measurement_resolution_max 0.70
_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        'Dong-Heon Lee'
_jhu_scientist_phone             x6-6161
_jhu_scientist_email             dhl@jhu.edu
_jhu_identifying_number          x0226
_jhu_xray_labbook                143-145
_jhu_crystalization_labbook
;
;
_jhu_crystalization_solvent      'Heptane, Methylene Chloride'
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              2