A motif for reversible nitric oxide interactions in metalloenzymes
Shiyu Zhang; Marie M. Melzer; S. Nermin Sen; Nihan Celebi-Olcum; Timothy H. Warren; Nature Chemistry 8 (2016) 663–669; doi:10.1038/nchem.2502

data_1551914
_publ_section_title
;
 A motif for reversible nitric oxide interactions in metalloenzymes
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              663
_journal_page_last               669
_journal_paper_doi               10.1038/nchem.2502
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C38 H59 B1 Cl4 Cu1 N7'
_chemical_formula_sum            'C19 H26.5 B0.5 Cl2 Cu0.5 N3.5'
_chemical_formula_weight         412.01
_chemical_name_common            iPr2TpCuCNArMe2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 92.779(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6639(4)
_cell_length_b                   15.4161(5)
_cell_length_c                   22.4366(8)
_cell_measurement_reflns_used    5802
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.051
_cell_measurement_theta_min      4.472
_cell_volume                     4375.1(3)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics
'ORTEP-3 for Windows; Ferrugia L J (1997), J. Appl. Cryst. 30, 565'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  ApexII
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47881
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         1.603
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       rod
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+6.5606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8219
_reflns_number_total             10844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2502-s4.cif
_cod_data_source_block           iPr2TpCuCNArMe2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H26.50 B0.50 Cl2 Cu0.50 N3.50'
_cod_database_code               1551914
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.841
_shelx_res_checksum              94919
_shelx_hkl_checksum              9957