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_1551912
_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         'C60 H67 B Cu N6 S'
_chemical_formula_sum            'C60 H67 B Cu N6 S'
_chemical_formula_weight         978.65
_chemical_name_common            '[MsTpCu-SCPh3]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                76.2410(10)
_cell_angle_beta                 77.0260(10)
_cell_angle_gamma                69.9510(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1386(11)
_cell_length_b                   12.3014(11)
_cell_length_c                   19.1744(17)
_cell_measurement_reflns_used    35697
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.560
_cell_measurement_theta_min      4.445
_cell_volume                     2580.2(4)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  ApexII
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35422
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.233
_diffrn_reflns_theta_min         1.790
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6371
_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            blue
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         12591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+11.4563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1647
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8942
_reflns_number_total             12591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2502-s2.cif
_cod_data_source_block           MsTpCu-SCPh3
_cod_database_code               1551912
_shelxl_version_number           2014/6
_shelx_res_checksum              38323
_shelx_hkl_checksum              30227