Engineering bromodomains with a photoactive amino acid by engaging 'Privileged' tRNA synthetases.
Wagner, Shana; Sudhamalla, Babu; Mannes, Philip; Sappa, Sushma; Kavoosi, Sam; Dey, Debasis; Wang, Sinan; Islam, Kabirul; Chemical communications (Cambridge, England) 56 (2020) 3641–3644; doi:10.1039/c9cc09891g

data_7126078
_publ_section_title
;
 Engineering bromodomains with a photoactive amino acid by engaging
 'Privileged' tRNA synthetases.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3641
_journal_page_last               3644
_journal_paper_doi               10.1039/c9cc09891g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C11 H10 F3 N3 O2'
_chemical_formula_weight         273.22
_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   mixed
_atom_sites_solution_primary     'intrinsic phasing'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                80.025(3)
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_cell_angle_gamma                88.020(3)
_cell_formula_units_Z            4
_cell_length_a                   6.1114(3)
_cell_length_b                   8.7281(4)
_cell_length_c                   20.9657(10)
_cell_measurement_reflns_used    4906
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.175
_cell_measurement_theta_min      4.282
_cell_volume                     1100.73(9)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16461
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.360
_diffrn_reflns_theta_min         2.140
_diffrn_source                   'Bruker X8 Prospector Ultra Cu IMuS'
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  .91
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       Plate
_exptl_crystal_F_000             560
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.492
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.875
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0813
_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^)+(0.0680P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3014
_reflns_number_total             3806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09891g2.cif
_cod_data_source_block           samjan142020_a
_cod_depositor_comments          'Adding full bibliography for 7126078.cif.'
_cod_database_code               7126078
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              95319