Modelling a 'histidine brace' motif in mononuclear copper monooxygenases.
Fukatsu, Arisa; Morimoto, Yuma; Sugimoto, Hideki; Itoh, Shinobu; Chemical communications (Cambridge, England) 56 (2020) 5123–5126; doi:10.1039/d0cc01392g

data_7126342
_publ_section_title
;
 Modelling a 'histidine brace' motif in mononuclear copper monooxygenases.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5123
_journal_page_last               5126
_journal_paper_doi               10.1039/d0cc01392g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C19 H17 Cu F6 N5 O4'
_chemical_formula_sum            'C19 H17 Cu F6 N5 O4'
_chemical_formula_weight         556.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-22 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.714(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8947(6)
_cell_length_b                   17.8622(8)
_cell_length_c                   11.5657(6)
_cell_measurement_reflns_used    16523
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.17
_cell_volume                     2155.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      103
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20595
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.163
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0429P)^2^+1.1530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3989
_reflns_number_total             4924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01392g2.cif
_cod_data_source_block           shelx_trans
_cod_depositor_comments          'Adding full bibliography for 7126342.cif.'
_cod_database_code               7126342
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F00T) \\sim Ueq, Uanis(F00S) \\sim Ueq, Uanis(F00Z) \\sim Ueq,
Uanis(F00Y) \\sim Ueq, Uanis(F00F) \\sim Ueq, Uanis(F00E) \\sim Ueq: with sigma
of 0.008 and sigma for terminal atoms of 0.016
3. Others
 Sof(F00T)=Sof(F00F)=Sof(F00Z)=1-FVAR(1)
 Sof(F00E)=Sof(F00S)=Sof(F00Y)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N00C(H00C)
4.b Secondary CH2 refined with riding coordinates:
 C00P(H00a,H00d), C00Q(H00e,H00f), C00T(H00g,H00h)
4.c Aromatic/amide H refined with riding coordinates:
 N00B(H00B), N9(H9), C00L(H00L), C00M(H00M), C00N(H00N), C00R(H00R),
 C00U(H00U), C00V(H00V), C00X(H00X), C00Z(H00Z)
;
_olex2_submission_special_instructions 'No special instructions were received'