pH-Sensitive Nanostructural Transformation of a Synthetic Self-Assembling Water-Soluble Tripeptide: Nanotube to Nanovesicle
Bose, Partha Pratim; Das, Apurba Kr.; Hegde, Raghurama P.; Shamala, Narayanaswami; Banerjee, Arindam; Chemistry of Materials 19 (2007) 6150–; doi:10.1021/cm0716147

data_4001431
_publ_section_title
;
 pH-Sensitive Nanostructural Transformation of a Synthetic Self-Assembling
 Water-Soluble Tripeptide: Nanotube to Nanovesicle
;
_journal_issue                   25
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6150
_journal_paper_doi               10.1021/cm0716147
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'C16 H23 N3 O5, H2 O'
_chemical_formula_sum            'C16 H25 N3 O6'
_chemical_formula_weight         355.39
_chemical_name_common            Tyr-Aib-Ala
_chemical_name_systematic
; 
 Tyrosyl-alpha-aminoisobutyryl-alanine monohydrate 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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                 94.494(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.196(4)
_cell_length_b                   15.428(11)
_cell_length_c                   9.697(7)
_cell_measurement_temperature    293(2)
_cell_volume                     924.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1232
_diffrn_reflns_av_sigmaI/netI    0.1747
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5307
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.098
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                1322
_reflns_number_total             2516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0716147-file001.cif
_cod_data_source_block           yua
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4001431