Fluorescent Small Molecule Probe to Modulate and Explore α2β1 Integrin Function
Jarkko T. Koivunen; Liisa Nissinen; Jarmo Käpylä; Johanna Jokinen; Marjo Pihlavisto; Anne Marjamäki; Jyrki Heino; Juhani Huuskonen; Olli T. Pentikäinen; Journal of the American Chemical Society 133 (2011) 14558–14561; doi:10.1021/ja206086c

data_4106780
_publ_contact_author_address
;Department of Chemistry
University of Jyvaskyla
P.O. Box 35
FIN-40014 Jyvaskyla, Finland
;
_publ_contact_author_email       juhani.s-p.huuskonen@jyu.fi
_publ_contact_author_fax         358(14)2602501
_publ_contact_author_name        'Huuskonen, Juhani'
_publ_contact_author_phone       358(14)2602656
_publ_section_title
;
 Fluorescent Small Molecule Probe to Modulate and Explore \a2\b1 Integrin
 Function
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14558
_journal_page_last               14561
_journal_paper_doi               10.1021/ja206086c
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C32 H21 N2 O7 S2'
_chemical_formula_weight         609.63
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.113(3)
_cell_length_b                   19.347(4)
_cell_length_c                   11.825(3)
_cell_measurement_reflns_used    5657
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.35
_cell_measurement_theta_min      5.86
_cell_volume                     2758.5(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0096224
_diffrn_orient_matrix_UB_12      -0.0236946
_diffrn_orient_matrix_UB_13      -0.0718761
_diffrn_orient_matrix_UB_21      0.0842606
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      0.0183842
_diffrn_orient_matrix_UB_31      -0.0049633
_diffrn_orient_matrix_UB_32      -0.0459369
_diffrn_orient_matrix_UB_33      0.0370743
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17712
_diffrn_reflns_theta_full        63.35
_diffrn_reflns_theta_max         63.35
_diffrn_reflns_theta_min         5.86
_exptl_absorpt_coefficient_mu    2.219
_exptl_absorpt_correction_T_max  0.8086
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS - Bruker/Siemens area detector absorption
        and other correction - V2.03
;
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         4453
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.6049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                3358
_reflns_number_total             4453
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja206086c_si_002_1.cif
_cod_data_source_block           cbl027_2
_cod_database_code               4106780