beta-Sheet mediated self-assembly of dipeptides of omega-amino acids and remarkable fibrillation in the solid state.
Dutt, Anita; Drew, Michael G. B.; Pramanik, Animesh; Organic & biomolecular chemistry 3 (2005) 2250–2254; doi:10.1039/b504112k

data_7150172
_publ_section_title
;
 beta-Sheet mediated self-assembly of dipeptides of omega-amino acids
 and remarkable fibrillation in the solid state.
;
_journal_issue                   12
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2250
_journal_page_last               2254
_journal_paper_doi               10.1039/b504112k
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         (Boc-?-Ala-mABA-OMe)
_chemical_formula_sum            'C16 H22 N2 O5'
_chemical_formula_weight         322.36
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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_method           SHELXL
_cell_angle_alpha                79.659(10)
_cell_angle_beta                 81.128(10)
_cell_angle_gamma                89.620(10)
_cell_formula_units_Z            1
_cell_length_a                   5.108(7)
_cell_length_b                   5.710(7)
_cell_length_c                   14.903(16)
_cell_measurement_temperature    293(2)
_cell_volume                     422.4(9)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2247
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       plate
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(153)
_refine_ls_extinction_coef       0.0626(118)
_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_all   1.109
_refine_ls_goodness_of_fit_obs   1.165
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.226
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.0631P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1329
_refine_ls_wR_factor_obs         0.1146
_reflns_number_observed          1886
_reflns_number_total             2247
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b504112k.txt
_cod_data_source_block           Peptide_I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150172