Small-Molecule-Induced Clustering of Heparan Sulfate Promotes Cell Adhesion
Naohiro Takemoto; Tetsuya Suehara; Heidie L. Frisco; Shin-ichi Sato; Takuhito Sezaki; Kosuke Kusamori; Yoshinori Kawazoe; Sun Min Park; Sayumi Yamazoe; Yoshiyuki Mizuhata; Rintaro Inoue; Gavin J. Miller; Steen U. Hansen; Gordon C. Jayson; John M. Gardiner; Toshiji Kanaya; Norihiro Tokitoh; Kazumitsu Ueda; Yoshinobu Takakura; Noriyuki Kioka; Makiya Nishikawa; Motonari Uesugi; Journal of the American Chemical Society 135 (2013) 11032–11039; doi:10.1021/ja4018682

data_4120188
_publ_contact_author_address
;
    Institute for Integrated Cell-Material Sciences
    Kyoto University, Uji, Kyoto 611-0011, Japan
;
_publ_contact_author_email       uesugi@scl.kyoto-u.ac.jp
_publ_contact_author_fax         +81-774-38-3226
_publ_contact_author_name        'Motonari Uesugi'
_publ_contact_author_phone       +81-774-38-3225
_publ_section_title
;
 Small-Molecule-Induced Clustering of Heparan Sulfate Promotes Cell
 Adhesion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11032
_journal_page_last               11039
_journal_paper_doi               10.1021/ja4018682
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C24 H32 Cl2 N8 O2 S2, C2 H6 O S, 2(C2 F3 O2), 3(H2 O)'
_chemical_formula_sum            'C30 H44 Cl2 F6 N8 O10 S3'
_chemical_formula_weight         957.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'October 12 2011'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.1974(18)
_cell_angle_beta                 91.652(2)
_cell_angle_gamma                95.523(5)
_cell_formula_units_Z            4
_cell_length_a                   13.3140(7)
_cell_length_b                   13.6374(6)
_cell_length_c                   22.7765(12)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.75
_cell_volume                     4059.3(4)
_computing_cell_refinement       'Crystal Clear ver 1.3.5 SP2 (Rigaku, 2004)'
_computing_data_collection       'Crystal Clear ver 1.3.5 SP2 (Rigaku, 2004)'
_computing_data_reduction        'Crystal Clear ver 1.3.5 SP2 (Rigaku, 2004)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  Rigaku_Mercury_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33420
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.9233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         13992
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1221P)^2^+10.5555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2692
_reflns_number_gt                7457
_reflns_number_total             13992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4018682_si_002.cif
_cod_data_source_block           cho1
_cod_database_code               4120188