Mimic of the Green Fluorescent Protein β-Barrel: Photophysics and Dynamics of Confined Chromophores Defined by a Rigid Porous Scaffold.
Williams, Derek E.; Dolgopolova, Ekaterina A.; Pellechia, Perry J.; Palukoshka, Andrei; Wilson, Thomas J.; Tan, Rui; Maier, Josef M.; Greytak, Andrew B.; Smith, Mark D.; Krause, Jeanette A.; Shustova, Natalia B.; Journal of the American Chemical Society 137 (2015) 2223–2226; doi:10.1021/ja5131269

data_4123422
_publ_section_title
;
 Mimic of the Green Fluorescent Protein \b-Barrel: Photophysics and
 Dynamics of Confined Chromophores Defined by a Rigid Porous Scaffold.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2223
_journal_page_last               2226
_journal_paper_doi               10.1021/ja5131269
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         '0.5(C84 H48 O26.5 Zn8)'
_chemical_formula_sum            'C42 H24.5 O13.25 Zn4'
_chemical_formula_weight         1002.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.381(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.117(2)
_cell_length_b                   24.219(2)
_cell_length_c                   17.0669(17)
_cell_measurement_reflns_used    6516
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.712
_cell_measurement_theta_min      2.385
_cell_volume                     9960.0(15)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26940
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        21.000
_diffrn_reflns_theta_max         21.320
_diffrn_reflns_theta_min         1.194
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    0.669
_exptl_crystal_description       cube
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
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_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0656
_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^)+(0.1231P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2050
_reflns_number_gt                3289
_reflns_number_total             5757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5131269_si_002.cif
_cod_data_source_block           dw1261bm_sq
_cod_depositor_comments
'Adding full bibliography for 4123421--4123422.cif.'
_cod_original_cell_volume        9960.2(17)
_cod_original_formula_sum        'C42 H24.50 O13.25 Zn4'
_cod_database_code               4123422
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.015 and sigma for
terminal atoms of 0.03
3. Rigid body (RIGU) restrains
 C18, C19, C16, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C8, C9, C10, C11, C12, C13} sigma for 1-2: 0.01, 1-3: 0.04
as
{C16, C17, C18, C19, C20, C21}
5. Others
 Fixed Sof: O9(0.125)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24)
6.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C8(C9,C10,C11,C12,C13)
;
_shelx_res_checksum              82883
_shelx_hkl_checksum              33296
_shelx_fab_checksum              76982
_olex2_submission_special_instructions 'No special instructions were received'