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_1551913
_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         'C67 H65 B Cu F2 N7 O S'
_chemical_formula_sum            'C67 H65 B Cu F2 N7 O S'
_chemical_formula_weight         1128.67
_chemical_name_common            MsTpCuNOSCPh3
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 125.3330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.0234(5)
_cell_length_b                   13.3815(2)
_cell_length_c                   26.2403(3)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.474
_cell_measurement_theta_min      4.451
_cell_volume                     11465.0(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.1067
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49631
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.460
_diffrn_reflns_theta_max         24.460
_diffrn_reflns_theta_min         1.559
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6114
_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            red
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       rod
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1954
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5896
_reflns_number_total             9482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2502-s3.cif
_cod_data_source_block           MsTpCuNOSCPh3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1551913
_shelx_res_checksum              97885
_shelx_hkl_checksum              45463