Characterization of Water Wires inside Hydrophobic Tubular Peptide Structures
Upadhyayula S. Raghavender; Subrayashastry Aravinda; Narayanaswamy Shamala; Rajkishor Rai; Padmanabhan Balaram; Journal of the American Chemical Society 131 (2009) 15130–15132; doi:10.1021/ja9038906

data_4105171
_publ_section_title
;
 Characterization of Water Wires inside Hydrophobic Tubular Peptide
 Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15130
_journal_page_last               15132
_journal_paper_doi               10.1021/ja9038906
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C29 H51 N5 O8.17'
_chemical_formula_weight         600.41
_chemical_name_common            Boc-D-Pro-Aib-Val-Aib-Val-OMe
_chemical_name_systematic
; 
 t-Butyloxycarbonyl-D-prolyl-alpha-aminoisobutyryl-valyl
-alpha-aminoisobutyryl-valyl-methyl ester
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                   24.3161(3)
_cell_length_b                   24.3161(3)
_cell_length_c                   10.48050(10)
_cell_measurement_temperature    293(2)
_cell_volume                     5366.62(11)
_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 0.976
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'BRUKER AXS SMART APEXII ULTRA CCD with Cu source'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18429
_diffrn_reflns_theta_full        72.06
_diffrn_reflns_theta_max         72.06
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       rods
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    'riding over the heavy atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          1.265
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1654P)^2^+0.2146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                3309
_reflns_number_total             3632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9038906_si_004.cif
_cod_data_source_block           dpuv5b
_cod_original_cell_volume        5366.61(11)
_cod_database_code               4105171