Peptide hairpin nucleation with the obligatory Type I' beta-turn Aib-DPro segment.
Raghavender, Upadhyayula Surya; Aravinda, Subrayashastry; Rai, Rajkishor; Shamala, Narayanaswamy; Balaram, Padmanabhan; Organic & biomolecular chemistry 8 (2010) 3133–3135; doi:10.1039/c004577m

data_7153380
_publ_section_title
;
 Peptide hairpin nucleation with the obligatory Type I' beta-turn Aib-DPro
 segment.
;
_journal_issue                   14
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3133
_journal_page_last               3135
_journal_paper_doi               10.1039/c004577m
_journal_volume                  8
_journal_year                    2010
_chemical_formula_sum            'C53 H98 N10 O13'
_chemical_formula_weight         1083.41
_chemical_name_common
;
t-Butyloxycarbonyl-leucyl-valyl-valyl-alpha-aminoisobutyryl-D-
prolyl-leucyl-valyl-valyl-methyl ester dimethylformamide solvate
;
_chemical_name_systematic
;
t-Butyloxycarbonyl-leucyl-valyl-valyl-alpha-aminoisobutyryl-
D-prolyl-leucyl-valyl-valyl-methyl ester
dimethylformamide solvate
;
_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                 102.369(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.062(5)
_cell_length_b                   18.764(9)
_cell_length_c                   16.643(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3374(3)
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Schneider and Sheldrick, 2002)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5609
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.039
_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   0.973
_refine_ls_hydrogen_treatment    'riding over the heavy atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         5609
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.2900
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          1.145
_refine_ls_shift/su_mean         0.167
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.2909
_reflns_number_gt                1432
_reflns_number_total             5609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c004577m.txt
_cod_data_source_block           udpv8
_cod_depositor_comments
;
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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7153380