Conformationally restricted short peptides inhibit human islet amyloid polypeptide (hIAPP) fibrillization
Aseem Mishra; Anurag Misra; T. Sri Vaishnavi; Chaitanya Thota; Madhvi Gupta; Suryanarayanarao Ramakumar; Virander Singh Chauhan; Chem.Commun. 49 (2013) 2688–; doi:10.1039/c3cc38982k

data_7109000
_publ_section_title
;
 Conformationally restricted short peptides inhibit human islet amyloid
 polypeptide (hIAPP) fibrillization
;
_journal_name_full               Chem.Commun.
_journal_page_first              2688
_journal_paper_doi               10.1039/c3cc38982k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C29 H37 N5 O6, 2(H2 O1)'
_chemical_formula_sum            'C29 H41 N5 O8'
_chemical_formula_weight         551.64
_chemical_name_common            'PEPSEQ A=5 PHE-GLY-ALA-PHE*-ILE'
_chemical_name_systematic
'Phenyl-Glycyl-Alanyl-(\a,\b-dehydrophenylalanyl)-Isoleucine dihydrate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.071(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.895(2)
_cell_length_b                   9.0534(16)
_cell_length_c                   13.089(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1482.2(4)
_computing_cell_refinement       'SAINTPLUS (BRUKER-AXS)'
_computing_data_collection       'KAPPA APEX II (BRUKER-AXS)'
_computing_data_reduction        'SAINTPLUS (BRUKER-AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11784
_diffrn_reflns_theta_full        24.51
_diffrn_reflns_theta_max         24.51
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.9809
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_crystal_recrystallization_method
'0.2 M Ammonium sulphate; 0.1M Sodium cacodylate trihydrate; pH 6.5; PEG 8000-30%(w/v) '
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.7(17)
_refine_ls_extinction_coef       0.0108(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                2612
_reflns_number_total             4024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc38982k.txt
_cod_data_source_block           fgadfi
_cod_original_cell_volume        1482.2(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7109000