Hydrophobic Peptide Channels and Encapsulated Water Wires
Upadhyayula S. Raghavender; Kantharaju; Subrayashastry Aravinda; Narayanaswamy Shamala; Padmanabhan Balaram; Journal of the American Chemical Society 132 (2010) 1075–1086; doi:10.1021/ja9083978

data_4101814
_publ_section_title
;
 Hydrophobic Peptide Channels and Encapsulated Water Wires
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1075
_journal_page_last               1086
_journal_paper_doi               10.1021/ja9083978
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C29 H51 N5 O8.17'
_chemical_formula_weight         600.41
_chemical_name_common            Boc-Pro-Aib-D-Val-Aib-D-Val-OMe
_chemical_name_systematic
; 
  t-Butyloxycarbonyl-prolyl-alpha-aminoisobutyryl
-D-valyl-alpha-aminoisobutyryl-D-valyl-methyl ester
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.3645(14)
_cell_length_b                   24.3645(14)
_cell_length_c                   10.4875(14)
_cell_measurement_temperature    293(2)
_cell_volume                     5391.6(8)
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER AXS SMART APEX CCD with Mo source'
_diffrn_measurement_method       'omega scan'
_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  0.1724
_diffrn_reflns_av_sigmaI/netI    0.1279
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29308
_diffrn_reflns_theta_full        27.29
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_coef       0.0087(19)
_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   0.934
_refine_ls_hydrogen_treatment    'riding over the heavy atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.803
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.2426
_reflns_number_gt                1772
_reflns_number_total             4275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9083978_si_007.cif
_cod_data_source_block           pudv5a
_cod_database_code               4101814